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 2vbv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVKLMIIEGE VVSGLGEGRY FLSLPPYKEI FKKILGFEPY EGTLNLKLDR DATA SEQUENCE EFDINKFKYI ETEDFEFNGK RFFGVKVLPI KILIGNKKID GAIVVPKKTY DATA SEQUENCE HSSEIIEIIA PMKLREQFNL KDGDVIKILI KGDKDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.605 32.600 0.007 0.000 1.302 2 V N 2.155 122.080 119.914 0.018 0.000 2.403 2 V HA 0.298 4.418 4.120 0.000 0.000 0.265 2 V C 0.572 176.683 176.094 0.029 0.000 1.034 2 V CA -0.370 61.945 62.300 0.025 0.000 1.036 2 V CB 0.169 32.005 31.823 0.021 0.000 1.032 2 V HN 0.732 nan 8.190 nan 0.000 0.478 3 K N 6.381 126.804 120.400 0.039 0.000 2.185 3 K HA 0.724 5.044 4.320 0.000 0.000 0.269 3 K C -0.500 176.141 176.600 0.068 0.000 0.987 3 K CA -0.497 55.819 56.287 0.049 0.000 0.865 3 K CB 1.852 34.381 32.500 0.049 0.000 1.090 3 K HN 0.596 nan 8.250 nan 0.000 0.450 4 L N 2.364 123.626 121.223 0.066 0.000 2.409 4 L HA 0.562 4.902 4.340 0.000 0.000 0.272 4 L C -0.533 176.388 176.870 0.085 0.000 0.980 4 L CA -0.724 54.159 54.840 0.072 0.000 0.826 4 L CB 2.092 44.178 42.059 0.044 0.000 1.268 4 L HN 0.538 nan 8.230 nan 0.000 0.407 5 M N 4.458 124.128 119.600 0.116 0.000 2.294 5 M HA 0.539 5.019 4.480 0.000 0.000 0.335 5 M C -1.165 175.180 176.300 0.074 0.000 1.079 5 M CA -0.415 54.959 55.300 0.123 0.000 0.982 5 M CB 1.635 34.371 32.600 0.227 0.000 1.651 5 M HN 0.519 nan 8.290 nan 0.000 0.437 6 I N 6.550 127.150 120.570 0.049 0.000 2.555 6 I HA 0.299 4.469 4.170 0.000 0.000 0.275 6 I C -0.711 175.411 176.117 0.010 0.000 1.082 6 I CA -0.440 60.869 61.300 0.015 0.000 1.167 6 I CB 0.692 38.693 38.000 0.002 0.000 1.312 6 I HN 0.659 nan 8.210 nan 0.000 0.493 7 I N 4.404 124.976 120.570 0.005 0.000 2.588 7 I HA 0.054 4.224 4.170 0.000 0.000 0.283 7 I C 0.728 176.820 176.117 -0.041 0.000 1.119 7 I CA 0.346 61.643 61.300 -0.006 0.000 1.419 7 I CB 0.533 38.524 38.000 -0.016 0.000 1.394 7 I HN 0.489 nan 8.210 nan 0.000 0.562 8 E N 3.902 124.082 120.200 -0.033 0.000 2.175 8 E HA 0.540 4.890 4.350 0.000 0.000 0.278 8 E C -0.203 176.364 176.600 -0.057 0.000 0.969 8 E CA -0.461 55.911 56.400 -0.048 0.000 0.796 8 E CB 1.612 31.292 29.700 -0.034 0.000 1.104 8 E HN 0.766 nan 8.360 nan 0.000 0.395 9 G N 2.193 110.948 108.800 -0.076 0.000 2.537 9 G HA2 0.381 4.341 3.960 0.000 0.000 0.308 9 G HA3 0.381 4.341 3.960 0.000 0.000 0.308 9 G C -1.261 173.598 174.900 -0.069 0.000 1.237 9 G CA -0.489 44.562 45.100 -0.082 0.000 0.968 9 G HN 0.518 nan 8.290 nan 0.000 0.481 10 E N 0.381 120.545 120.200 -0.061 0.000 2.199 10 E HA 0.448 4.798 4.350 0.000 0.000 0.265 10 E C -0.786 175.786 176.600 -0.047 0.000 0.882 10 E CA -0.707 55.665 56.400 -0.047 0.000 0.759 10 E CB 2.079 31.759 29.700 -0.033 0.000 1.148 10 E HN 0.212 nan 8.360 nan 0.000 0.412 11 V N 4.957 124.847 119.914 -0.041 0.000 2.485 11 V HA 0.122 4.242 4.120 0.000 0.000 0.287 11 V C 0.365 176.446 176.094 -0.022 0.000 1.022 11 V CA 0.111 62.390 62.300 -0.035 0.000 1.067 11 V CB 0.189 31.996 31.823 -0.027 0.000 0.967 11 V HN 0.509 nan 8.190 nan 0.000 0.479 12 V N 2.510 122.412 119.914 -0.020 0.000 2.962 12 V HA 0.804 4.924 4.120 0.000 0.000 0.313 12 V C -0.114 175.986 176.094 0.009 0.000 1.099 12 V CA -0.608 61.690 62.300 -0.004 0.000 0.971 12 V CB 2.240 34.062 31.823 -0.003 0.000 1.028 12 V HN 0.681 nan 8.190 nan 0.000 0.430 13 S N 1.775 117.488 115.700 0.022 0.000 2.632 13 S HA 0.899 5.370 4.470 0.000 0.000 0.271 13 S C 0.357 174.988 174.600 0.053 0.000 1.260 13 S CA 0.083 58.305 58.200 0.036 0.000 1.010 13 S CB 1.440 64.659 63.200 0.033 0.000 0.965 13 S HN 1.545 nan 8.310 nan 0.000 0.534 14 G N -0.322 108.520 108.800 0.069 0.000 3.176 14 G HA2 0.497 4.457 3.960 0.000 0.000 0.272 14 G HA3 0.497 4.457 3.960 0.000 0.000 0.272 14 G C -0.361 174.592 174.900 0.088 0.000 1.349 14 G CA -0.724 44.432 45.100 0.094 0.000 0.953 14 G HN 0.485 nan 8.290 nan 0.000 0.559 15 L N 1.157 122.443 121.223 0.104 0.000 2.650 15 L HA 0.213 4.553 4.340 0.000 0.000 0.235 15 L C 2.181 179.101 176.870 0.084 0.000 1.149 15 L CA 1.149 56.042 54.840 0.090 0.000 0.887 15 L CB -1.002 41.123 42.059 0.109 0.000 1.021 15 L HN 1.253 nan 8.230 nan 0.000 0.441 16 G N -0.502 108.355 108.800 0.095 0.000 2.148 16 G HA2 -0.365 3.595 3.960 0.000 0.000 0.254 16 G HA3 -0.365 3.595 3.960 0.000 0.000 0.254 16 G C 1.053 176.029 174.900 0.127 0.000 0.981 16 G CA 0.705 45.862 45.100 0.095 0.000 0.670 16 G HN 0.397 nan 8.290 nan 0.000 0.528 17 E N 0.088 120.387 120.200 0.166 0.000 2.108 17 E HA -0.086 4.264 4.350 0.000 0.000 0.203 17 E C 2.670 179.464 176.600 0.323 0.000 1.022 17 E CA 1.980 58.542 56.400 0.269 0.000 0.823 17 E CB -0.648 29.225 29.700 0.289 0.000 0.744 17 E HN 0.673 nan 8.360 nan 0.000 0.456 18 G N 0.671 109.602 108.800 0.218 0.000 2.433 18 G HA2 -0.349 3.611 3.960 0.000 0.000 0.216 18 G HA3 -0.349 3.611 3.960 0.000 0.000 0.216 18 G C 1.561 176.546 174.900 0.141 0.000 1.186 18 G CA 0.871 46.077 45.100 0.176 0.000 0.779 18 G HN 0.199 nan 8.290 nan 0.000 0.543 19 R N -1.055 119.508 120.500 0.106 0.000 2.148 19 R HA -0.071 4.269 4.340 0.000 0.000 0.227 19 R C 2.177 178.498 176.300 0.034 0.000 1.103 19 R CA 1.057 57.180 56.100 0.037 0.000 0.983 19 R CB -0.407 29.911 30.300 0.031 0.000 0.874 19 R HN 0.450 nan 8.270 nan 0.000 0.451 20 Y N 0.326 120.591 120.300 -0.058 0.000 2.109 20 Y HA -0.166 4.384 4.550 0.000 0.000 0.285 20 Y C 1.545 177.343 175.900 -0.169 0.000 1.131 20 Y CA 1.617 59.617 58.100 -0.166 0.000 1.121 20 Y CB -0.648 37.628 38.460 -0.307 0.000 0.987 20 Y HN -0.053 nan 8.280 nan 0.000 0.495 21 F N 0.092 119.918 119.950 -0.206 0.000 2.146 21 F HA -0.160 4.367 4.527 0.000 0.000 0.298 21 F C 2.173 177.871 175.800 -0.171 0.000 1.096 21 F CA 1.170 59.007 58.000 -0.270 0.000 1.275 21 F CB -0.647 38.300 39.000 -0.089 0.000 1.008 21 F HN 0.048 nan 8.300 nan 0.000 0.480 22 L N -1.274 120.001 121.223 0.085 0.000 2.622 22 L HA -0.083 4.257 4.340 0.000 0.000 0.233 22 L C 2.243 179.084 176.870 -0.049 0.000 1.156 22 L CA 0.594 55.475 54.840 0.068 0.000 0.866 22 L CB -0.820 41.275 42.059 0.060 0.000 0.980 22 L HN 0.138 nan 8.230 nan 0.000 0.448 23 S N -0.075 115.532 115.700 -0.155 0.000 2.414 23 S HA 0.081 4.551 4.470 0.000 0.000 0.227 23 S C 1.064 175.484 174.600 -0.299 0.000 1.022 23 S CA 0.040 58.117 58.200 -0.206 0.000 0.958 23 S CB 0.009 63.079 63.200 -0.217 0.000 0.797 23 S HN 0.243 nan 8.310 nan 0.000 0.493 24 L N 2.655 123.629 121.223 -0.415 0.000 2.433 24 L HA 0.175 4.515 4.340 0.000 0.000 0.275 24 L C -1.629 174.885 176.870 -0.593 0.000 1.128 24 L CA -1.382 53.030 54.840 -0.712 0.000 0.875 24 L CB 0.064 41.700 42.059 -0.705 0.000 1.171 24 L HN 0.046 nan 8.230 nan 0.000 0.463 25 P HA -0.169 nan 4.420 nan 0.000 0.217 25 P C -1.281 175.752 177.300 -0.445 0.000 1.158 25 P CA 1.472 64.323 63.100 -0.414 0.000 0.887 25 P CB -0.771 30.757 31.700 -0.287 0.000 0.792 26 P HA -0.220 nan 4.420 nan 0.000 0.214 26 P C 1.381 178.183 177.300 -0.830 0.000 1.163 26 P CA 1.800 64.375 63.100 -0.874 0.000 0.889 26 P CB -0.616 30.080 31.700 -1.673 0.000 0.790 27 Y N 0.436 120.292 120.300 -0.739 0.000 2.163 27 Y HA -0.095 4.456 4.550 0.000 0.000 0.288 27 Y C 2.794 178.315 175.900 -0.632 0.000 1.136 27 Y CA 0.911 58.584 58.100 -0.712 0.000 1.147 27 Y CB -1.300 36.937 38.460 -0.371 0.000 0.987 27 Y HN -0.094 nan 8.280 nan 0.000 0.509 28 K N 0.313 120.606 120.400 -0.177 0.000 2.127 28 K HA -0.261 4.059 4.320 0.000 0.000 0.208 28 K C 1.755 178.283 176.600 -0.120 0.000 1.047 28 K CA 2.157 58.394 56.287 -0.083 0.000 0.927 28 K CB -0.098 32.332 32.500 -0.117 0.000 0.716 28 K HN 0.427 nan 8.250 nan 0.000 0.450 29 E N -0.326 119.745 120.200 -0.216 0.000 2.170 29 E HA -0.106 4.244 4.350 0.000 0.000 0.191 29 E C 1.792 178.272 176.600 -0.200 0.000 0.981 29 E CA 0.499 56.789 56.400 -0.182 0.000 0.830 29 E CB 0.091 29.676 29.700 -0.192 0.000 0.775 29 E HN 0.229 nan 8.360 nan 0.000 0.470 30 I N 0.211 120.588 120.570 -0.322 0.000 2.500 30 I HA -0.147 4.023 4.170 0.000 0.000 0.252 30 I C 1.299 177.295 176.117 -0.202 0.000 1.142 30 I CA 1.037 62.159 61.300 -0.296 0.000 1.451 30 I CB -0.012 37.767 38.000 -0.369 0.000 1.093 30 I HN -0.063 nan 8.210 nan 0.000 0.430 31 F N 0.923 120.818 119.950 -0.091 0.000 2.163 31 F HA -0.042 4.486 4.527 0.000 0.000 0.297 31 F C 2.486 178.144 175.800 -0.235 0.000 1.094 31 F CA 1.249 59.152 58.000 -0.161 0.000 1.290 31 F CB -1.304 37.588 39.000 -0.179 0.000 1.017 31 F HN -0.000 nan 8.300 nan 0.000 0.483 32 K N 0.789 121.174 120.400 -0.025 0.000 2.034 32 K HA -0.271 4.049 4.320 0.000 0.000 0.214 32 K C 2.281 178.842 176.600 -0.065 0.000 1.051 32 K CA 1.889 58.131 56.287 -0.076 0.000 0.931 32 K CB -0.184 32.292 32.500 -0.040 0.000 0.715 32 K HN 0.078 nan 8.250 nan 0.000 0.446 33 K N 0.525 120.894 120.400 -0.051 0.000 1.987 33 K HA -0.192 4.128 4.320 0.000 0.000 0.216 33 K C 2.117 178.703 176.600 -0.024 0.000 1.051 33 K CA 2.208 58.473 56.287 -0.037 0.000 0.942 33 K CB -0.244 32.230 32.500 -0.044 0.000 0.722 33 K HN 0.185 nan 8.250 nan 0.000 0.444 34 I N 0.766 121.329 120.570 -0.012 0.000 2.226 34 I HA -0.280 3.890 4.170 0.000 0.000 0.245 34 I C 2.011 178.113 176.117 -0.026 0.000 1.100 34 I CA 1.247 62.551 61.300 0.007 0.000 1.374 34 I CB -0.046 37.990 38.000 0.060 0.000 1.057 34 I HN 0.250 nan 8.210 nan 0.000 0.413 35 L N -0.264 120.892 121.223 -0.111 0.000 2.590 35 L HA 0.279 4.619 4.340 0.000 0.000 0.227 35 L C 1.343 178.130 176.870 -0.139 0.000 1.099 35 L CA 0.346 55.060 54.840 -0.210 0.000 0.872 35 L CB -0.095 41.582 42.059 -0.637 0.000 1.088 35 L HN 0.404 nan 8.230 nan 0.000 0.479 36 G N 1.820 110.561 108.800 -0.098 0.000 2.295 36 G HA2 -0.316 3.644 3.960 0.000 0.000 0.287 36 G HA3 -0.316 3.644 3.960 0.000 0.000 0.287 36 G C -0.121 174.870 174.900 0.153 0.000 1.055 36 G CA 0.679 45.794 45.100 0.026 0.000 0.922 36 G HN 0.429 nan 8.290 nan 0.000 0.503 37 F N -3.206 116.770 119.950 0.044 0.000 2.719 37 F HA 0.723 5.250 4.527 0.000 0.000 0.309 37 F C -0.633 175.201 175.800 0.055 0.000 1.138 37 F CA -1.993 56.031 58.000 0.041 0.000 0.943 37 F CB 1.115 40.134 39.000 0.033 0.000 1.304 37 F HN 0.057 nan 8.300 nan 0.000 0.445 38 E N 3.214 123.580 120.200 0.277 0.000 2.105 38 E HA 0.364 4.714 4.350 0.000 0.000 0.285 38 E C -2.441 174.359 176.600 0.333 0.000 1.055 38 E CA -1.992 54.521 56.400 0.188 0.000 0.843 38 E CB 0.791 30.566 29.700 0.126 0.000 1.067 38 E HN 0.330 nan 8.360 nan 0.000 0.398 39 P HA -0.113 nan 4.420 nan 0.000 0.267 39 P C -0.856 176.585 177.300 0.235 0.000 1.200 39 P CA 0.193 63.485 63.100 0.319 0.000 0.772 39 P CB 0.195 31.977 31.700 0.138 0.000 0.855 40 Y N 2.136 122.508 120.300 0.119 0.000 2.550 40 Y HA -0.020 4.530 4.550 0.000 0.000 0.343 40 Y C 0.746 176.677 175.900 0.052 0.000 1.245 40 Y CA 0.240 58.379 58.100 0.065 0.000 1.462 40 Y CB 0.399 38.884 38.460 0.041 0.000 1.340 40 Y HN 0.366 nan 8.280 nan 0.000 0.604 41 E N 4.408 124.152 120.200 -0.761 0.000 1.814 41 E HA 0.396 4.746 4.350 0.000 0.000 0.264 41 E C -0.127 176.262 176.600 -0.352 0.000 1.179 41 E CA 0.294 56.416 56.400 -0.464 0.000 0.972 41 E CB -0.302 29.152 29.700 -0.410 0.000 1.077 41 E HN 0.862 nan 8.360 nan 0.000 0.417 42 G N 1.358 110.151 108.800 -0.011 0.000 2.328 42 G HA2 0.169 4.129 3.960 0.000 0.000 0.299 42 G HA3 0.169 4.129 3.960 0.000 0.000 0.299 42 G C -0.785 174.210 174.900 0.158 0.000 1.435 42 G CA -0.768 44.428 45.100 0.161 0.000 0.865 42 G HN 0.229 nan 8.290 nan 0.000 0.601 43 T N -1.801 112.826 114.554 0.122 0.000 2.876 43 T HA 0.640 4.990 4.350 0.000 0.000 0.289 43 T C -0.878 173.853 174.700 0.051 0.000 1.014 43 T CA -0.742 61.394 62.100 0.060 0.000 0.986 43 T CB 2.089 70.973 68.868 0.026 0.000 1.021 43 T HN 1.019 nan 8.240 nan 0.000 0.458 44 L N 3.088 124.315 121.223 0.007 0.000 2.295 44 L HA 0.459 4.799 4.340 0.000 0.000 0.288 44 L C -0.552 176.293 176.870 -0.042 0.000 1.079 44 L CA -0.315 54.515 54.840 -0.016 0.000 0.830 44 L CB -0.310 41.725 42.059 -0.041 0.000 1.200 44 L HN 0.649 nan 8.230 nan 0.000 0.438 45 N N 5.304 123.989 118.700 -0.026 0.000 2.430 45 N HA 0.457 5.197 4.740 0.000 0.000 0.265 45 N C -1.104 174.359 175.510 -0.078 0.000 1.100 45 N CA 0.005 53.023 53.050 -0.052 0.000 0.961 45 N CB 0.844 39.328 38.487 -0.006 0.000 1.075 45 N HN 0.488 nan 8.380 nan 0.000 0.478 46 L N 1.575 122.723 121.223 -0.125 0.000 2.341 46 L HA 0.431 4.771 4.340 0.000 0.000 0.278 46 L C 0.322 177.118 176.870 -0.124 0.000 1.005 46 L CA -0.848 53.920 54.840 -0.120 0.000 0.818 46 L CB 1.884 43.857 42.059 -0.143 0.000 1.259 46 L HN 0.326 nan 8.230 nan 0.000 0.418 47 K N 4.354 124.703 120.400 -0.084 0.000 2.284 47 K HA 0.491 4.811 4.320 0.000 0.000 0.287 47 K C -0.795 175.770 176.600 -0.057 0.000 1.081 47 K CA -0.397 55.851 56.287 -0.064 0.000 0.910 47 K CB 0.570 33.048 32.500 -0.036 0.000 1.088 47 K HN 0.496 nan 8.250 nan 0.000 0.478 48 L N 2.676 123.867 121.223 -0.053 0.000 2.387 48 L HA 0.200 4.540 4.340 0.000 0.000 0.266 48 L C 1.496 178.366 176.870 -0.001 0.000 1.059 48 L CA -0.693 54.129 54.840 -0.030 0.000 0.801 48 L CB 0.875 42.920 42.059 -0.023 0.000 1.223 48 L HN 0.734 nan 8.230 nan 0.000 0.456 49 D N 0.187 120.593 120.400 0.010 0.000 2.249 49 D HA -0.074 4.567 4.640 0.000 0.000 0.205 49 D C 0.662 176.981 176.300 0.032 0.000 0.962 49 D CA 0.559 54.570 54.000 0.017 0.000 0.860 49 D CB 0.368 41.177 40.800 0.014 0.000 0.955 49 D HN 0.541 nan 8.370 nan 0.000 0.505 50 R N 0.343 120.872 120.500 0.049 0.000 2.923 50 R HA 0.390 4.730 4.340 0.000 0.000 0.252 50 R C -0.681 175.670 176.300 0.085 0.000 1.130 50 R CA -0.708 55.429 56.100 0.061 0.000 1.043 50 R CB 1.032 31.371 30.300 0.065 0.000 1.205 50 R HN -0.105 nan 8.270 nan 0.000 0.495 51 E N 0.790 121.041 120.200 0.086 0.000 2.343 51 E HA 0.177 4.527 4.350 0.000 0.000 0.269 51 E C -1.105 175.595 176.600 0.167 0.000 1.047 51 E CA -0.439 56.026 56.400 0.108 0.000 0.874 51 E CB 0.840 30.585 29.700 0.074 0.000 1.033 51 E HN 0.320 nan 8.360 nan 0.000 0.409 52 F N 1.942 121.908 119.950 0.026 0.000 2.421 52 F HA 0.247 4.773 4.527 -0.000 0.000 0.337 52 F C -0.540 175.297 175.800 0.061 0.000 1.105 52 F CA -0.785 57.242 58.000 0.044 0.000 1.049 52 F CB 1.279 40.285 39.000 0.011 0.000 1.139 52 F HN 0.314 nan 8.300 nan 0.000 0.479 53 D N 5.732 125.754 120.400 -0.631 0.000 2.505 53 D HA 0.200 4.841 4.640 0.000 0.000 0.250 53 D C 0.365 176.330 176.300 -0.558 0.000 1.164 53 D CA -0.202 53.541 54.000 -0.428 0.000 0.870 53 D CB 1.107 41.780 40.800 -0.211 0.000 1.160 53 D HN 0.662 nan 8.370 nan 0.000 0.549 54 I N 3.277 123.655 120.570 -0.321 0.000 3.059 54 I HA -0.037 4.133 4.170 0.000 0.000 0.270 54 I C 0.982 177.188 176.117 0.148 0.000 1.238 54 I CA 0.216 61.490 61.300 -0.044 0.000 1.478 54 I CB 0.206 38.204 38.000 -0.004 0.000 1.097 54 I HN 0.292 nan 8.210 nan 0.000 0.455 55 N N 1.881 120.598 118.700 0.029 0.000 2.512 55 N HA -0.138 4.602 4.740 0.000 0.000 0.183 55 N C 1.091 176.655 175.510 0.090 0.000 1.073 55 N CA 0.738 53.871 53.050 0.139 0.000 0.911 55 N CB -0.155 38.365 38.487 0.056 0.000 0.964 55 N HN 0.553 nan 8.380 nan 0.000 0.447 56 K N -0.592 119.771 120.400 -0.062 0.000 2.627 56 K HA 0.153 4.473 4.320 0.000 0.000 0.212 56 K C -0.587 175.696 176.600 -0.529 0.000 1.041 56 K CA 0.054 56.160 56.287 -0.301 0.000 1.205 56 K CB -0.092 32.139 32.500 -0.448 0.000 0.936 56 K HN -0.149 nan 8.250 nan 0.000 0.489 57 F N 0.264 120.261 119.950 0.078 0.000 2.664 57 F HA 0.315 4.842 4.527 -0.000 0.000 0.317 57 F C -0.281 175.582 175.800 0.105 0.000 1.108 57 F CA -1.362 56.698 58.000 0.100 0.000 0.957 57 F CB 1.754 40.832 39.000 0.130 0.000 1.365 57 F HN -0.274 nan 8.300 nan 0.000 0.475 58 K N 1.980 122.568 120.400 0.314 0.000 2.187 58 K HA 0.206 4.526 4.320 0.000 0.000 0.242 58 K C -1.329 175.352 176.600 0.135 0.000 1.179 58 K CA -0.196 56.161 56.287 0.117 0.000 1.097 58 K CB -0.362 32.196 32.500 0.096 0.000 1.634 58 K HN 0.478 nan 8.250 nan 0.000 0.335 59 Y N 0.009 120.384 120.300 0.124 0.000 2.488 59 Y HA 0.606 5.156 4.550 -0.000 0.000 0.325 59 Y C -0.355 175.592 175.900 0.079 0.000 1.204 59 Y CA -1.560 56.601 58.100 0.101 0.000 1.229 59 Y CB 0.690 39.218 38.460 0.113 0.000 1.274 59 Y HN 0.053 nan 8.280 nan 0.000 0.493 60 I N 2.459 123.225 120.570 0.327 0.000 2.428 60 I HA 0.218 4.388 4.170 0.000 0.000 0.279 60 I C -0.214 176.108 176.117 0.342 0.000 1.040 60 I CA -0.527 60.902 61.300 0.215 0.000 1.171 60 I CB 0.853 38.936 38.000 0.138 0.000 1.312 60 I HN 0.665 nan 8.210 nan 0.000 0.470 61 E N 4.277 124.712 120.200 0.392 0.000 2.398 61 E HA 0.240 4.590 4.350 0.000 0.000 0.263 61 E C -0.209 176.508 176.600 0.196 0.000 1.046 61 E CA 0.197 56.789 56.400 0.321 0.000 0.908 61 E CB 1.174 31.080 29.700 0.343 0.000 0.963 61 E HN 0.628 nan 8.360 nan 0.000 0.431 62 T N -0.419 114.244 114.554 0.183 0.000 2.888 62 T HA 0.317 4.667 4.350 0.000 0.000 0.288 62 T C -0.116 174.676 174.700 0.154 0.000 1.063 62 T CA -1.166 61.023 62.100 0.149 0.000 1.010 62 T CB 1.562 70.515 68.868 0.141 0.000 1.214 62 T HN 0.424 nan 8.240 nan 0.000 0.533 63 E N 0.885 121.164 120.200 0.132 0.000 2.342 63 E HA 0.355 4.705 4.350 0.000 0.000 0.257 63 E C -1.128 175.603 176.600 0.218 0.000 1.150 63 E CA -0.481 56.001 56.400 0.137 0.000 0.926 63 E CB 0.399 30.157 29.700 0.097 0.000 1.074 63 E HN 0.625 nan 8.360 nan 0.000 0.449 64 D N -0.645 119.878 120.400 0.205 0.000 2.466 64 D HA 0.587 5.227 4.640 0.000 0.000 0.262 64 D C -0.308 176.190 176.300 0.330 0.000 1.177 64 D CA -0.076 54.071 54.000 0.246 0.000 1.035 64 D CB 0.340 41.246 40.800 0.177 0.000 1.105 64 D HN 0.478 nan 8.370 nan 0.000 0.551 65 F N -3.486 116.513 119.950 0.082 0.000 2.978 65 F HA 0.523 5.050 4.527 0.000 0.000 0.324 65 F C -1.854 173.996 175.800 0.083 0.000 1.157 65 F CA -1.155 56.876 58.000 0.052 0.000 0.879 65 F CB 0.818 39.813 39.000 -0.008 0.000 1.364 65 F HN 0.207 nan 8.300 nan 0.000 0.465 66 E N 0.407 120.754 120.200 0.246 0.000 2.272 66 E HA 0.728 5.078 4.350 0.000 0.000 0.269 66 E C -2.213 174.664 176.600 0.461 0.000 0.877 66 E CA -0.654 55.825 56.400 0.132 0.000 0.755 66 E CB 2.618 32.341 29.700 0.038 0.000 1.192 66 E HN 1.032 nan 8.360 nan 0.000 0.422 67 F N 2.461 122.618 119.950 0.344 0.000 2.551 67 F HA 0.536 5.063 4.527 0.000 0.000 0.316 67 F C 0.351 176.308 175.800 0.262 0.000 1.089 67 F CA -1.052 57.173 58.000 0.374 0.000 0.915 67 F CB 2.118 41.422 39.000 0.507 0.000 1.186 67 F HN 0.767 nan 8.300 nan 0.000 0.456 68 N N 3.810 122.116 118.700 -0.656 0.000 2.678 68 N HA -0.150 4.590 4.740 0.000 0.000 0.268 68 N C -0.255 175.177 175.510 -0.130 0.000 1.010 68 N CA 1.496 54.251 53.050 -0.492 0.000 0.784 68 N CB -1.083 37.028 38.487 -0.627 0.000 0.905 68 N HN 1.566 nan 8.380 nan 0.000 0.552 69 G N 1.075 109.817 108.800 -0.098 0.000 2.846 69 G HA2 -0.087 3.873 3.960 0.000 0.000 0.254 69 G HA3 -0.087 3.873 3.960 0.000 0.000 0.254 69 G C 0.025 174.879 174.900 -0.076 0.000 1.017 69 G CA 0.346 45.410 45.100 -0.061 0.000 1.188 69 G HN 0.760 nan 8.290 nan 0.000 0.518 70 K N -1.669 118.674 120.400 -0.096 0.000 1.279 70 K HA -0.208 4.112 4.320 0.000 0.000 0.731 70 K C 0.627 176.983 176.600 -0.406 0.000 1.968 70 K CA 1.035 57.215 56.287 -0.179 0.000 1.135 70 K CB -0.233 32.166 32.500 -0.168 0.000 2.074 70 K HN 0.853 nan 8.250 nan 0.000 0.473 71 R N 0.082 120.232 120.500 -0.584 0.000 2.486 71 R HA 0.610 4.950 4.340 0.000 0.000 0.286 71 R C -1.136 174.387 176.300 -1.295 0.000 0.999 71 R CA 0.017 55.716 56.100 -0.668 0.000 0.993 71 R CB 0.527 30.652 30.300 -0.292 0.000 1.084 71 R HN 0.321 nan 8.270 nan 0.000 0.487 72 F N 3.297 122.838 119.950 -0.681 0.000 2.581 72 F HA 0.424 4.951 4.527 0.000 0.000 0.311 72 F C -0.526 174.803 175.800 -0.784 0.000 1.113 72 F CA -0.839 56.651 58.000 -0.850 0.000 0.935 72 F CB 0.896 39.383 39.000 -0.856 0.000 1.232 72 F HN 0.283 nan 8.300 nan 0.000 0.445 73 F N 0.756 120.660 119.950 -0.077 0.000 2.219 73 F HA 0.785 5.312 4.527 0.000 0.000 0.249 73 F C 0.988 176.889 175.800 0.168 0.000 0.872 73 F CA -1.505 56.489 58.000 -0.009 0.000 1.132 73 F CB -0.245 38.773 39.000 0.029 0.000 1.994 73 F HN 0.429 nan 8.300 nan 0.000 0.603 74 G N -0.631 108.427 108.800 0.430 0.000 2.591 74 G HA2 0.595 4.555 3.960 0.000 0.000 0.306 74 G HA3 0.595 4.555 3.960 0.000 0.000 0.306 74 G C -1.483 173.584 174.900 0.278 0.000 1.334 74 G CA -0.690 44.641 45.100 0.385 0.000 0.981 74 G HN 0.547 nan 8.290 nan 0.000 0.491 75 V N -0.984 119.089 119.914 0.265 0.000 3.096 75 V HA 0.692 4.812 4.120 0.000 0.000 0.319 75 V C -0.179 175.997 176.094 0.138 0.000 1.082 75 V CA -1.394 60.994 62.300 0.146 0.000 1.022 75 V CB 1.658 33.541 31.823 0.100 0.000 1.103 75 V HN 0.613 nan 8.190 nan 0.000 0.455 76 K N 1.651 122.082 120.400 0.052 0.000 2.264 76 K HA 0.622 4.942 4.320 0.000 0.000 0.277 76 K C -1.097 175.549 176.600 0.077 0.000 1.067 76 K CA -0.433 55.869 56.287 0.025 0.000 0.900 76 K CB 1.614 33.922 32.500 -0.320 0.000 1.124 76 K HN 0.558 nan 8.250 nan 0.000 0.469 77 V N 4.156 124.173 119.914 0.171 0.000 2.617 77 V HA 0.411 4.531 4.120 0.000 0.000 0.298 77 V C -0.517 175.662 176.094 0.142 0.000 1.048 77 V CA -0.909 61.464 62.300 0.122 0.000 0.964 77 V CB 1.430 33.344 31.823 0.153 0.000 1.004 77 V HN 0.563 nan 8.190 nan 0.000 0.466 78 L N 7.292 128.558 121.223 0.071 0.000 2.541 78 L HA 0.620 4.960 4.340 0.000 0.000 0.266 78 L C -2.672 174.201 176.870 0.006 0.000 0.966 78 L CA -1.291 53.592 54.840 0.072 0.000 0.871 78 L CB 2.453 44.557 42.059 0.075 0.000 1.232 78 L HN 0.413 nan 8.230 nan 0.000 0.408 79 P HA 0.394 nan 4.420 nan 0.000 0.275 79 P C -0.907 176.388 177.300 -0.010 0.000 1.228 79 P CA -0.062 63.048 63.100 0.016 0.000 0.786 79 P CB 1.190 32.916 31.700 0.044 0.000 0.927 80 I N -2.369 118.192 120.570 -0.014 0.000 3.263 80 I HA 0.582 4.752 4.170 0.000 0.000 0.314 80 I C -1.314 174.785 176.117 -0.030 0.000 1.269 80 I CA -1.489 59.785 61.300 -0.044 0.000 0.942 80 I CB 2.607 40.550 38.000 -0.095 0.000 1.305 80 I HN 0.080 nan 8.210 nan 0.000 0.474 81 K N 2.223 122.595 120.400 -0.046 0.000 2.208 81 K HA 0.693 5.013 4.320 0.000 0.000 0.247 81 K C -1.280 175.267 176.600 -0.088 0.000 0.953 81 K CA -0.781 55.472 56.287 -0.056 0.000 0.837 81 K CB 2.780 35.253 32.500 -0.045 0.000 1.131 81 K HN 0.514 nan 8.250 nan 0.000 0.431 82 I N 3.650 124.152 120.570 -0.114 0.000 2.389 82 I HA 0.275 4.445 4.170 0.000 0.000 0.288 82 I C -0.550 175.455 176.117 -0.187 0.000 0.999 82 I CA -0.753 60.453 61.300 -0.155 0.000 1.129 82 I CB 1.039 38.932 38.000 -0.178 0.000 1.288 82 I HN 0.267 nan 8.210 nan 0.000 0.444 83 L N 7.681 128.799 121.223 -0.174 0.000 2.283 83 L HA 0.537 4.877 4.340 0.000 0.000 0.281 83 L C -0.527 176.219 176.870 -0.206 0.000 1.033 83 L CA -0.280 54.461 54.840 -0.167 0.000 0.848 83 L CB 0.543 42.536 42.059 -0.110 0.000 1.226 83 L HN 0.523 nan 8.230 nan 0.000 0.429 84 I N 3.242 123.634 120.570 -0.296 0.000 2.371 84 I HA 0.497 4.667 4.170 0.000 0.000 0.282 84 I C 1.162 177.158 176.117 -0.202 0.000 1.031 84 I CA -0.103 61.012 61.300 -0.308 0.000 1.180 84 I CB 1.113 38.765 38.000 -0.580 0.000 1.336 84 I HN 0.814 nan 8.210 nan 0.000 0.467 85 G N 5.529 114.258 108.800 -0.119 0.000 2.583 85 G HA2 -0.409 3.551 3.960 0.000 0.000 0.292 85 G HA3 -0.409 3.551 3.960 0.000 0.000 0.292 85 G C 0.714 175.578 174.900 -0.061 0.000 1.203 85 G CA 0.871 45.931 45.100 -0.067 0.000 0.987 85 G HN 0.612 nan 8.290 nan 0.000 0.554 86 N N 0.709 119.388 118.700 -0.035 0.000 2.457 86 N HA 0.085 4.825 4.740 0.000 0.000 0.180 86 N C 0.798 176.290 175.510 -0.030 0.000 1.050 86 N CA 1.068 54.103 53.050 -0.025 0.000 0.906 86 N CB -0.003 38.480 38.487 -0.007 0.000 0.968 86 N HN 0.367 nan 8.380 nan 0.000 0.445 87 K N 0.357 120.731 120.400 -0.042 0.000 2.090 87 K HA 0.210 4.530 4.320 0.000 0.000 0.250 87 K C -0.221 176.322 176.600 -0.096 0.000 1.004 87 K CA -0.124 56.136 56.287 -0.043 0.000 0.919 87 K CB 0.936 33.441 32.500 0.008 0.000 1.045 87 K HN -0.105 nan 8.250 nan 0.000 0.471 88 K N 2.007 122.361 120.400 -0.076 0.000 2.895 88 K HA 0.228 4.548 4.320 0.000 0.000 0.191 88 K C -0.941 175.612 176.600 -0.079 0.000 1.117 88 K CA -0.335 55.903 56.287 -0.082 0.000 0.988 88 K CB 0.229 32.699 32.500 -0.051 0.000 1.181 88 K HN 0.356 nan 8.250 nan 0.000 0.598 89 I N 1.836 122.337 120.570 -0.116 0.000 2.581 89 I HA 0.081 4.251 4.170 0.000 0.000 0.288 89 I C 0.183 176.236 176.117 -0.106 0.000 1.047 89 I CA -0.084 61.155 61.300 -0.101 0.000 1.374 89 I CB 0.791 38.721 38.000 -0.117 0.000 1.423 89 I HN 0.367 nan 8.210 nan 0.000 0.549 90 D N 2.961 123.287 120.400 -0.123 0.000 2.313 90 D HA 0.661 5.301 4.640 0.000 0.000 0.247 90 D C 0.378 176.612 176.300 -0.110 0.000 1.094 90 D CA -0.208 53.738 54.000 -0.090 0.000 0.925 90 D CB 1.186 41.945 40.800 -0.068 0.000 1.188 90 D HN 0.776 nan 8.370 nan 0.000 0.430 91 G N -1.067 107.755 108.800 0.037 0.000 2.570 91 G HA2 0.738 4.698 3.960 0.000 0.000 0.310 91 G HA3 0.738 4.698 3.960 0.000 0.000 0.310 91 G C -1.901 173.078 174.900 0.133 0.000 1.266 91 G CA -0.391 44.778 45.100 0.116 0.000 0.825 91 G HN 0.717 nan 8.290 nan 0.000 0.483 92 A N -0.939 121.905 122.820 0.040 0.000 2.604 92 A HA 0.711 5.031 4.320 0.000 0.000 0.295 92 A C -1.359 176.160 177.584 -0.109 0.000 1.067 92 A CA -0.548 51.464 52.037 -0.041 0.000 0.683 92 A CB 1.083 20.038 19.000 -0.075 0.000 1.281 92 A HN 0.796 nan 8.150 nan 0.000 0.407 93 I N 2.193 122.692 120.570 -0.118 0.000 2.312 93 I HA 0.343 4.513 4.170 0.000 0.000 0.291 93 I C -0.079 175.974 176.117 -0.106 0.000 1.031 93 I CA -0.698 60.517 61.300 -0.142 0.000 1.293 93 I CB 1.454 39.350 38.000 -0.174 0.000 1.403 93 I HN 0.481 nan 8.210 nan 0.000 0.484 94 V N 5.597 125.427 119.914 -0.140 0.000 2.364 94 V HA 0.412 4.532 4.120 0.000 0.000 0.272 94 V C -0.111 175.949 176.094 -0.057 0.000 1.036 94 V CA -0.556 61.673 62.300 -0.119 0.000 0.880 94 V CB 1.162 32.847 31.823 -0.231 0.000 0.991 94 V HN 0.383 nan 8.190 nan 0.000 0.460 95 V N 7.694 127.597 119.914 -0.017 0.000 2.294 95 V HA 0.390 4.510 4.120 0.000 0.000 0.272 95 V C -2.008 174.079 176.094 -0.011 0.000 1.027 95 V CA -1.499 60.807 62.300 0.011 0.000 0.823 95 V CB 1.108 32.946 31.823 0.025 0.000 1.030 95 V HN 0.807 nan 8.190 nan 0.000 0.457 96 P HA 0.183 nan 4.420 nan 0.000 0.272 96 P C 0.645 177.935 177.300 -0.018 0.000 1.230 96 P CA -0.366 62.704 63.100 -0.050 0.000 0.788 96 P CB 1.014 32.634 31.700 -0.133 0.000 0.949 97 K N 0.468 120.872 120.400 0.007 0.000 2.365 97 K HA -0.022 4.298 4.320 0.000 0.000 0.197 97 K C 0.342 176.941 176.600 -0.002 0.000 1.042 97 K CA 0.853 57.145 56.287 0.008 0.000 0.987 97 K CB 0.150 32.664 32.500 0.023 0.000 0.779 97 K HN 0.290 nan 8.250 nan 0.000 0.484 98 K N 0.333 120.721 120.400 -0.021 0.000 2.565 98 K HA 0.142 4.462 4.320 0.000 0.000 0.249 98 K C -1.576 174.922 176.600 -0.171 0.000 0.958 98 K CA -0.459 55.783 56.287 -0.074 0.000 0.806 98 K CB 2.108 34.577 32.500 -0.053 0.000 1.194 98 K HN -0.156 nan 8.250 nan 0.000 0.434 99 T N 2.262 116.677 114.554 -0.230 0.000 2.896 99 T HA 0.352 4.702 4.350 0.000 0.000 0.297 99 T C -0.470 174.026 174.700 -0.340 0.000 1.108 99 T CA -0.431 61.435 62.100 -0.389 0.000 1.004 99 T CB 0.645 69.140 68.868 -0.622 0.000 1.159 99 T HN 0.505 nan 8.240 nan 0.000 0.499 100 Y N 2.024 122.206 120.300 -0.197 0.000 2.490 100 Y HA 0.194 4.744 4.550 0.000 0.000 0.281 100 Y C 1.537 177.412 175.900 -0.042 0.000 1.174 100 Y CA -0.302 57.748 58.100 -0.082 0.000 1.295 100 Y CB -0.411 38.034 38.460 -0.026 0.000 1.062 100 Y HN 0.585 nan 8.280 nan 0.000 0.522 101 H N -1.818 117.352 119.070 0.167 0.000 2.505 101 H HA 0.459 5.015 4.556 0.000 0.000 0.355 101 H C 0.571 175.954 175.328 0.092 0.000 1.179 101 H CA -0.414 55.701 56.048 0.112 0.000 1.343 101 H CB 1.112 30.921 29.762 0.079 0.000 1.501 101 H HN 0.068 nan 8.280 nan 0.000 0.569 102 S N 1.099 116.961 115.700 0.271 0.000 2.580 102 S HA -0.085 4.385 4.470 0.000 0.000 0.266 102 S C 1.305 176.026 174.600 0.201 0.000 1.354 102 S CA -0.179 58.132 58.200 0.185 0.000 1.008 102 S CB 0.688 63.956 63.200 0.114 0.000 0.898 102 S HN 0.778 nan 8.310 nan 0.000 0.555 103 S N -0.154 115.637 115.700 0.151 0.000 2.547 103 S HA -0.052 4.418 4.470 0.000 0.000 0.235 103 S C 1.017 175.685 174.600 0.113 0.000 0.980 103 S CA 0.777 59.062 58.200 0.141 0.000 0.941 103 S CB -0.550 62.718 63.200 0.114 0.000 0.763 103 S HN 0.797 nan 8.310 nan 0.000 0.532 104 E N 0.454 120.698 120.200 0.073 0.000 2.482 104 E HA 0.206 4.556 4.350 0.000 0.000 0.196 104 E C -0.024 176.560 176.600 -0.027 0.000 1.047 104 E CA 0.282 56.708 56.400 0.045 0.000 0.869 104 E CB 0.116 29.838 29.700 0.037 0.000 0.836 104 E HN 0.500 nan 8.360 nan 0.000 0.520 105 I N 2.049 122.556 120.570 -0.104 0.000 2.404 105 I HA 0.343 4.513 4.170 0.000 0.000 0.293 105 I C 0.094 175.976 176.117 -0.391 0.000 0.992 105 I CA -0.826 60.316 61.300 -0.263 0.000 1.149 105 I CB 1.083 38.853 38.000 -0.383 0.000 1.315 105 I HN -0.036 nan 8.210 nan 0.000 0.446 106 I N 2.179 122.551 120.570 -0.330 0.000 2.892 106 I HA 0.628 4.798 4.170 0.000 0.000 0.306 106 I C -0.730 175.234 176.117 -0.255 0.000 1.078 106 I CA -0.802 60.311 61.300 -0.312 0.000 1.032 106 I CB 2.573 40.318 38.000 -0.425 0.000 1.229 106 I HN 0.445 nan 8.210 nan 0.000 0.435 107 E N 4.450 124.542 120.200 -0.180 0.000 2.129 107 E HA 0.468 4.819 4.350 0.000 0.000 0.268 107 E C -1.141 175.379 176.600 -0.133 0.000 0.900 107 E CA -0.781 55.551 56.400 -0.114 0.000 0.755 107 E CB 2.027 31.706 29.700 -0.036 0.000 1.117 107 E HN 0.368 nan 8.360 nan 0.000 0.410 108 I N 4.808 125.305 120.570 -0.121 0.000 2.353 108 I HA 0.335 4.506 4.170 0.000 0.000 0.293 108 I C 0.364 176.434 176.117 -0.080 0.000 0.992 108 I CA -0.914 60.316 61.300 -0.116 0.000 1.268 108 I CB 0.366 38.298 38.000 -0.114 0.000 1.387 108 I HN 0.482 nan 8.210 nan 0.000 0.478 109 I N 2.696 123.214 120.570 -0.086 0.000 2.750 109 I HA 1.013 5.183 4.170 0.000 0.000 0.308 109 I C -0.211 175.961 176.117 0.092 0.000 1.016 109 I CA -0.647 60.630 61.300 -0.038 0.000 1.098 109 I CB 2.126 40.006 38.000 -0.199 0.000 1.279 109 I HN 0.627 nan 8.210 nan 0.000 0.454 110 A N 3.952 126.886 122.820 0.190 0.000 2.567 110 A HA 0.665 4.986 4.320 0.000 0.000 0.291 110 A C -2.661 175.010 177.584 0.145 0.000 1.048 110 A CA -0.846 51.267 52.037 0.127 0.000 0.661 110 A CB 0.806 19.791 19.000 -0.026 0.000 1.288 110 A HN 0.552 nan 8.150 nan 0.000 0.424 111 P HA 0.072 nan 4.420 nan 0.000 0.231 111 P C 0.476 177.813 177.300 0.062 0.000 1.168 111 P CA 0.962 64.055 63.100 -0.012 0.000 0.779 111 P CB 0.008 31.528 31.700 -0.300 0.000 0.844 112 M N -1.856 117.736 119.600 -0.013 0.000 2.821 112 M HA 0.493 4.973 4.480 0.000 0.000 0.304 112 M C -0.438 175.711 176.300 -0.252 0.000 1.233 112 M CA -1.267 53.999 55.300 -0.056 0.000 0.851 112 M CB 1.374 33.914 32.600 -0.101 0.000 1.723 112 M HN -0.401 nan 8.290 nan 0.000 0.493 113 K N 1.294 121.391 120.400 -0.505 0.000 2.315 113 K HA 0.307 4.627 4.320 0.000 0.000 0.291 113 K C 0.629 177.035 176.600 -0.322 0.000 1.074 113 K CA -0.159 55.649 56.287 -0.798 0.000 0.936 113 K CB 0.110 32.107 32.500 -0.839 0.000 1.049 113 K HN 0.730 nan 8.250 nan 0.000 0.471 114 L N 3.641 124.757 121.223 -0.179 0.000 2.191 114 L HA -0.163 4.178 4.340 0.000 0.000 0.212 114 L C 2.317 179.242 176.870 0.091 0.000 1.103 114 L CA 1.236 56.130 54.840 0.090 0.000 0.769 114 L CB -0.254 41.837 42.059 0.053 0.000 0.908 114 L HN 0.623 nan 8.230 nan 0.000 0.438 115 R N 0.035 120.503 120.500 -0.054 0.000 2.062 115 R HA -0.157 4.183 4.340 0.000 0.000 0.229 115 R C 2.321 178.589 176.300 -0.053 0.000 1.128 115 R CA 1.638 57.718 56.100 -0.034 0.000 0.960 115 R CB -0.158 30.112 30.300 -0.051 0.000 0.855 115 R HN 0.542 nan 8.270 nan 0.000 0.432 116 E N 0.503 120.633 120.200 -0.117 0.000 2.046 116 E HA -0.198 4.152 4.350 0.000 0.000 0.190 116 E C 1.859 178.348 176.600 -0.186 0.000 0.982 116 E CA 0.768 57.093 56.400 -0.125 0.000 0.800 116 E CB -0.184 29.440 29.700 -0.127 0.000 0.756 116 E HN 0.266 nan 8.360 nan 0.000 0.449 117 Q N -0.321 119.291 119.800 -0.315 0.000 2.050 117 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 117 Q C 1.446 177.051 176.000 -0.658 0.000 0.980 117 Q CA 1.482 56.924 55.803 -0.601 0.000 0.840 117 Q CB -0.016 28.118 28.738 -1.006 0.000 0.898 117 Q HN 0.400 nan 8.270 nan 0.000 0.424 118 F N -0.110 119.795 119.950 -0.075 0.000 2.639 118 F HA 0.235 4.763 4.527 0.001 0.000 0.302 118 F C 0.464 176.232 175.800 -0.054 0.000 1.097 118 F CA -0.454 57.508 58.000 -0.063 0.000 1.294 118 F CB -0.064 38.895 39.000 -0.068 0.000 1.027 118 F HN 0.044 nan 8.300 nan 0.000 0.550 119 N N 2.178 120.905 118.700 0.045 0.000 2.688 119 N HA -0.211 4.529 4.740 0.000 0.000 0.258 119 N C -0.851 174.681 175.510 0.038 0.000 1.016 119 N CA 0.149 53.212 53.050 0.022 0.000 0.747 119 N CB -0.769 37.723 38.487 0.008 0.000 0.895 119 N HN 0.319 nan 8.380 nan 0.000 0.543 120 L N 1.891 123.138 121.223 0.041 0.000 2.265 120 L HA 0.245 4.585 4.340 0.000 0.000 0.288 120 L C 0.951 177.826 176.870 0.008 0.000 1.058 120 L CA -0.476 54.379 54.840 0.025 0.000 0.809 120 L CB 0.987 43.061 42.059 0.024 0.000 1.179 120 L HN 0.230 nan 8.230 nan 0.000 0.429 121 K N 1.189 121.591 120.400 0.003 0.000 2.106 121 K HA 0.402 4.722 4.320 0.000 0.000 0.246 121 K C -0.796 175.802 176.600 -0.003 0.000 0.987 121 K CA -0.968 55.319 56.287 0.000 0.000 0.904 121 K CB 1.135 33.636 32.500 0.000 0.000 1.071 121 K HN 0.209 nan 8.250 nan 0.000 0.453 122 D N 0.098 120.497 120.400 -0.002 0.000 2.455 122 D HA 0.209 4.849 4.640 0.000 0.000 0.241 122 D C 1.085 177.381 176.300 -0.006 0.000 1.138 122 D CA 1.914 55.913 54.000 -0.003 0.000 0.877 122 D CB 0.858 41.659 40.800 0.002 0.000 1.187 122 D HN 0.829 nan 8.370 nan 0.000 0.451 123 G N 2.613 111.407 108.800 -0.010 0.000 2.317 123 G HA2 -0.261 3.699 3.960 0.000 0.000 0.227 123 G HA3 -0.261 3.699 3.960 0.000 0.000 0.227 123 G C 0.114 175.004 174.900 -0.017 0.000 1.042 123 G CA -0.171 44.922 45.100 -0.012 0.000 0.623 123 G HN 0.573 nan 8.290 nan 0.000 0.509 124 D N 1.122 121.511 120.400 -0.017 0.000 2.571 124 D HA 0.340 4.980 4.640 0.000 0.000 0.231 124 D C 0.704 176.984 176.300 -0.033 0.000 1.133 124 D CA 0.507 54.494 54.000 -0.022 0.000 0.862 124 D CB 1.427 42.215 40.800 -0.019 0.000 1.179 124 D HN 0.287 nan 8.370 nan 0.000 0.474 125 V N 4.103 123.995 119.914 -0.036 0.000 2.439 125 V HA 0.406 4.526 4.120 0.000 0.000 0.282 125 V C 0.651 176.708 176.094 -0.061 0.000 1.039 125 V CA -0.600 61.673 62.300 -0.046 0.000 0.913 125 V CB 1.057 32.857 31.823 -0.038 0.000 0.983 125 V HN 0.354 nan 8.190 nan 0.000 0.460 126 I N 1.795 122.318 120.570 -0.078 0.000 3.067 126 I HA 0.744 4.914 4.170 0.000 0.000 0.312 126 I C -0.531 175.526 176.117 -0.099 0.000 1.073 126 I CA -1.134 60.104 61.300 -0.102 0.000 1.016 126 I CB 2.264 40.184 38.000 -0.134 0.000 1.227 126 I HN 0.363 nan 8.210 nan 0.000 0.456 127 K N 2.501 122.837 120.400 -0.107 0.000 2.166 127 K HA 0.730 5.050 4.320 0.000 0.000 0.245 127 K C -1.075 175.457 176.600 -0.113 0.000 0.967 127 K CA -0.753 55.477 56.287 -0.095 0.000 0.863 127 K CB 2.400 34.854 32.500 -0.076 0.000 1.107 127 K HN 0.691 nan 8.250 nan 0.000 0.436 128 I N -0.826 119.680 120.570 -0.107 0.000 2.582 128 I HA 0.435 4.605 4.170 0.000 0.000 0.292 128 I C -1.546 174.518 176.117 -0.087 0.000 1.066 128 I CA -1.017 60.213 61.300 -0.117 0.000 1.053 128 I CB 1.557 39.462 38.000 -0.157 0.000 1.241 128 I HN 0.393 nan 8.210 nan 0.000 0.421 129 L N 7.395 128.574 121.223 -0.074 0.000 2.272 129 L HA 0.663 5.003 4.340 0.000 0.000 0.289 129 L C -1.074 175.771 176.870 -0.042 0.000 1.032 129 L CA -0.106 54.709 54.840 -0.042 0.000 0.810 129 L CB 0.861 42.901 42.059 -0.032 0.000 1.205 129 L HN 0.621 nan 8.230 nan 0.000 0.422 130 I N 5.935 126.493 120.570 -0.020 0.000 2.328 130 I HA 0.365 4.535 4.170 0.000 0.000 0.287 130 I C -0.139 176.018 176.117 0.066 0.000 1.012 130 I CA -0.642 60.644 61.300 -0.023 0.000 1.195 130 I CB 1.092 39.022 38.000 -0.117 0.000 1.350 130 I HN 0.608 nan 8.210 nan 0.000 0.464 131 K N 5.889 126.325 120.400 0.060 0.000 2.098 131 K HA 0.715 5.035 4.320 0.000 0.000 0.261 131 K C 0.570 177.244 176.600 0.124 0.000 0.987 131 K CA 0.335 56.670 56.287 0.081 0.000 0.916 131 K CB 1.452 33.982 32.500 0.050 0.000 1.039 131 K HN 0.773 nan 8.250 nan 0.000 0.455 132 G N 0.986 109.856 108.800 0.118 0.000 2.539 132 G HA2 -0.060 3.900 3.960 0.000 0.000 0.256 132 G HA3 -0.060 3.900 3.960 0.000 0.000 0.256 132 G C 0.060 175.079 174.900 0.199 0.000 1.233 132 G CA 0.738 45.915 45.100 0.128 0.000 0.936 132 G HN 1.201 nan 8.290 nan 0.000 0.571 133 D N -2.770 117.750 120.400 0.200 0.000 4.671 133 D HA 0.665 5.305 4.640 0.000 0.000 0.372 133 D C 0.856 177.176 176.300 0.033 0.000 1.721 133 D CA 0.951 54.994 54.000 0.072 0.000 0.994 133 D CB -0.340 40.454 40.800 -0.010 0.000 1.509 133 D HN 0.898 nan 8.370 nan 0.000 0.639 134 K N -0.754 119.609 120.400 -0.061 0.000 2.431 134 K HA 0.133 4.453 4.320 0.000 0.000 0.213 134 K C 1.456 178.036 176.600 -0.033 0.000 1.258 134 K CA 1.067 57.328 56.287 -0.043 0.000 0.845 134 K CB -0.029 32.419 32.500 -0.087 0.000 1.498 134 K HN 0.427 nan 8.250 nan 0.000 0.451 135 D N 1.489 121.862 120.400 -0.046 0.000 2.108 135 D HA -0.154 4.486 4.640 0.000 0.000 0.190 135 D C 0.391 176.681 176.300 -0.017 0.000 0.995 135 D CA 1.454 55.435 54.000 -0.031 0.000 0.834 135 D CB -0.046 40.733 40.800 -0.036 0.000 0.967 135 D HN 0.211 nan 8.370 nan 0.000 0.446 136 E N 0.000 120.192 120.200 -0.013 0.000 2.725 136 E HA 0.000 4.350 4.350 0.000 0.000 0.291 136 E CA 0.000 56.401 56.400 0.002 0.000 0.976 136 E CB 0.000 29.703 29.700 0.005 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440