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 1o63_1_A DATA FIRST_RESID 2 DATA SEQUENCE LKLAIPKGRL EEKVXTYLKK TGVIFERESS ILREGKDIVC FXVRPFDVPT DATA SEQUENCE YLVHGVADIG FCGTDVLLEK ETSLIQPFFI PTNISRXVLA GPKGRGIPEG DATA SEQUENCE EKRIATKFPN VTQRYcESKG WHcRIIPLKG SVELAPIAGL SDLIVDITET DATA SEQUENCE GRTLKENNLE ILDEIFVIRT HVVVNPVSYR TKREEVVSFL EKLQEVIEHD DATA SEQUENCE SNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.756 176.870 -0.190 0.000 1.165 2 L CA 0.000 54.727 54.840 -0.188 0.000 0.813 2 L CB 0.000 41.857 42.059 -0.336 0.000 0.961 3 K N 2.347 122.654 120.400 -0.155 0.000 2.307 3 K HA 0.722 5.185 4.320 0.238 0.000 0.263 3 K C -1.344 175.169 176.600 -0.145 0.000 0.973 3 K CA -0.519 55.645 56.287 -0.205 0.000 0.846 3 K CB 1.698 34.157 32.500 -0.068 0.000 1.100 3 K HN 0.187 nan 8.250 nan 0.000 0.438 4 L N 2.180 123.296 121.223 -0.179 0.000 2.317 4 L HA 0.559 5.042 4.340 0.238 0.000 0.281 4 L C -0.402 176.499 176.870 0.052 0.000 1.024 4 L CA -0.458 54.373 54.840 -0.015 0.000 0.810 4 L CB 1.846 43.957 42.059 0.086 0.000 1.240 4 L HN 0.705 nan 8.230 nan 0.000 0.427 5 A N 4.893 127.792 122.820 0.132 0.000 2.273 5 A HA 0.713 5.176 4.320 0.238 0.000 0.320 5 A C -0.663 177.015 177.584 0.157 0.000 1.358 5 A CA -0.412 51.704 52.037 0.132 0.000 0.910 5 A CB -0.177 18.892 19.000 0.116 0.000 1.159 5 A HN 0.439 nan 8.150 nan 0.000 0.526 6 I N 4.475 125.119 120.570 0.123 0.000 2.336 6 I HA 0.345 4.658 4.170 0.238 0.000 0.292 6 I C -2.316 173.838 176.117 0.063 0.000 0.991 6 I CA -2.975 58.410 61.300 0.141 0.000 1.227 6 I CB 1.289 39.335 38.000 0.076 0.000 1.366 6 I HN 0.379 nan 8.210 nan 0.000 0.466 7 P HA 0.186 nan 4.420 nan 0.000 0.281 7 P C -0.381 176.932 177.300 0.022 0.000 1.286 7 P CA -0.394 62.735 63.100 0.048 0.000 0.772 7 P CB 0.810 32.554 31.700 0.072 0.000 0.862 8 K N 2.176 122.584 120.400 0.013 0.000 2.180 8 K HA 0.458 4.921 4.320 0.238 0.000 0.251 8 K C 1.144 177.754 176.600 0.018 0.000 1.014 8 K CA 0.418 56.708 56.287 0.004 0.000 0.913 8 K CB 0.167 32.667 32.500 0.001 0.000 1.008 8 K HN 0.807 nan 8.250 nan 0.000 0.490 9 G N 1.004 109.809 108.800 0.009 0.000 2.464 9 G HA2 -0.285 3.818 3.960 0.238 0.000 0.216 9 G HA3 -0.285 3.818 3.960 0.238 0.000 0.216 9 G C 0.579 175.484 174.900 0.008 0.000 1.186 9 G CA 0.289 45.400 45.100 0.018 0.000 1.010 9 G HN 0.580 nan 8.290 nan 0.000 0.585 10 R N 0.327 120.839 120.500 0.020 0.000 2.117 10 R HA 0.090 4.573 4.340 0.238 0.000 0.243 10 R C 2.447 178.742 176.300 -0.008 0.000 1.143 10 R CA 2.651 58.758 56.100 0.012 0.000 0.968 10 R CB -0.603 29.716 30.300 0.031 0.000 0.863 10 R HN 0.536 nan 8.270 nan 0.000 0.444 11 L N -0.229 120.990 121.223 -0.005 0.000 2.592 11 L HA 0.183 4.666 4.340 0.238 0.000 0.227 11 L C 2.070 178.898 176.870 -0.069 0.000 1.127 11 L CA 0.207 55.030 54.840 -0.028 0.000 0.884 11 L CB -0.293 41.773 42.059 0.011 0.000 1.065 11 L HN 0.323 nan 8.230 nan 0.000 0.457 12 E N 1.655 121.822 120.200 -0.054 0.000 2.085 12 E HA -0.280 4.213 4.350 0.238 0.000 0.194 12 E C 1.881 178.415 176.600 -0.111 0.000 0.994 12 E CA 2.037 58.395 56.400 -0.070 0.000 0.801 12 E CB 0.275 29.948 29.700 -0.044 0.000 0.743 12 E HN 0.669 nan 8.360 nan 0.000 0.453 13 E N 0.555 120.688 120.200 -0.111 0.000 2.107 13 E HA -0.142 4.351 4.350 0.238 0.000 0.191 13 E C 1.930 178.392 176.600 -0.230 0.000 0.982 13 E CA 0.830 57.150 56.400 -0.132 0.000 0.809 13 E CB -0.141 29.502 29.700 -0.096 0.000 0.756 13 E HN 0.018 nan 8.360 nan 0.000 0.459 14 K N 1.005 121.234 120.400 -0.285 0.000 2.032 14 K HA -0.008 4.455 4.320 0.238 0.000 0.209 14 K C 1.126 177.181 176.600 -0.908 0.000 1.048 14 K CA 0.822 56.784 56.287 -0.540 0.000 0.927 14 K CB -0.548 31.714 32.500 -0.397 0.000 0.712 14 K HN 0.113 nan 8.250 nan 0.000 0.441 18 Y N 2.727 122.995 120.300 -0.053 0.000 2.097 18 Y HA 0.087 4.792 4.550 0.257 0.000 0.282 18 Y C 2.325 178.212 175.900 -0.022 0.000 1.152 18 Y CA 0.696 58.768 58.100 -0.047 0.000 1.136 18 Y CB -0.971 37.441 38.460 -0.081 0.000 0.975 18 Y HN 0.226 nan 8.280 nan 0.000 0.498 19 L N 0.020 121.335 121.223 0.153 0.000 2.046 19 L HA -0.244 4.239 4.340 0.238 0.000 0.208 19 L C 2.539 179.446 176.870 0.062 0.000 1.077 19 L CA 1.730 56.657 54.840 0.145 0.000 0.747 19 L CB -0.658 41.506 42.059 0.175 0.000 0.896 19 L HN 0.187 nan 8.230 nan 0.000 0.432 20 K N 1.145 121.569 120.400 0.039 0.000 2.063 20 K HA -0.214 4.249 4.320 0.238 0.000 0.208 20 K C 1.969 178.573 176.600 0.006 0.000 1.048 20 K CA 1.635 57.922 56.287 0.001 0.000 0.928 20 K CB 0.050 32.558 32.500 0.014 0.000 0.713 20 K HN 0.289 nan 8.250 nan 0.000 0.442 21 K N -0.154 120.267 120.400 0.035 0.000 2.366 21 K HA -0.042 4.421 4.320 0.238 0.000 0.198 21 K C 1.830 178.437 176.600 0.012 0.000 1.044 21 K CA 1.374 57.679 56.287 0.030 0.000 0.973 21 K CB 0.113 32.649 32.500 0.060 0.000 0.767 21 K HN 0.361 nan 8.250 nan 0.000 0.475 22 T N -2.709 111.854 114.554 0.015 0.000 3.088 22 T HA 0.108 4.601 4.350 0.238 0.000 0.259 22 T C 1.413 176.112 174.700 -0.002 0.000 1.122 22 T CA 0.757 62.850 62.100 -0.012 0.000 1.095 22 T CB 0.282 69.127 68.868 -0.037 0.000 0.930 22 T HN 0.332 nan 8.240 nan 0.000 0.508 23 G N 0.335 109.130 108.800 -0.009 0.000 2.192 23 G HA2 -0.147 3.957 3.960 0.238 0.000 0.193 23 G HA3 -0.147 3.957 3.960 0.238 0.000 0.193 23 G C -0.061 174.801 174.900 -0.064 0.000 0.999 23 G CA -0.273 44.811 45.100 -0.027 0.000 0.659 23 G HN 0.643 nan 8.290 nan 0.000 0.503 24 V N 1.813 121.674 119.914 -0.089 0.000 2.585 24 V HA 0.452 4.715 4.120 0.238 0.000 0.296 24 V C 0.778 176.637 176.094 -0.393 0.000 1.035 24 V CA 0.424 62.579 62.300 -0.242 0.000 1.084 24 V CB 1.206 32.852 31.823 -0.296 0.000 0.953 24 V HN 0.310 nan 8.190 nan 0.000 0.483 25 I N 5.198 125.523 120.570 -0.408 0.000 2.436 25 I HA 0.441 4.754 4.170 0.238 0.000 0.289 25 I C -0.800 175.085 176.117 -0.387 0.000 1.010 25 I CA -0.316 60.782 61.300 -0.337 0.000 1.098 25 I CB 1.738 39.653 38.000 -0.142 0.000 1.266 25 I HN 0.390 nan 8.210 nan 0.000 0.434 26 F N 4.151 124.100 119.950 -0.001 0.000 2.404 26 F HA 0.239 4.908 4.527 0.236 0.000 0.345 26 F C 1.275 177.072 175.800 -0.005 0.000 1.110 26 F CA -0.472 57.523 58.000 -0.007 0.000 1.130 26 F CB 1.206 40.199 39.000 -0.011 0.000 1.129 26 F HN 0.495 nan 8.300 nan 0.000 0.500 27 E N 1.983 122.289 120.200 0.177 0.000 2.216 27 E HA 0.030 4.523 4.350 0.238 0.000 0.192 27 E C 0.211 176.864 176.600 0.090 0.000 0.973 27 E CA 0.589 57.048 56.400 0.098 0.000 0.851 27 E CB 0.385 30.122 29.700 0.062 0.000 0.804 27 E HN 0.556 nan 8.360 nan 0.000 0.477 28 R N -0.037 120.523 120.500 0.100 0.000 2.621 28 R HA 0.394 4.877 4.340 0.238 0.000 0.284 28 R C -1.402 174.903 176.300 0.009 0.000 0.998 28 R CA -0.480 55.649 56.100 0.048 0.000 0.895 28 R CB 1.359 31.680 30.300 0.036 0.000 1.195 28 R HN -0.036 nan 8.270 nan 0.000 0.450 29 E N 1.685 121.871 120.200 -0.023 0.000 2.308 29 E HA 0.317 4.810 4.350 0.238 0.000 0.275 29 E C -1.387 175.176 176.600 -0.062 0.000 0.890 29 E CA -0.760 55.587 56.400 -0.088 0.000 0.754 29 E CB 2.345 31.979 29.700 -0.110 0.000 1.207 29 E HN 0.704 nan 8.360 nan 0.000 0.426 30 S N 0.544 116.200 115.700 -0.074 0.000 2.745 30 S HA 0.354 4.967 4.470 0.238 0.000 0.306 30 S C 0.864 175.430 174.600 -0.057 0.000 1.137 30 S CA -0.472 57.700 58.200 -0.046 0.000 0.900 30 S CB 1.606 64.793 63.200 -0.022 0.000 1.176 30 S HN 0.342 nan 8.310 nan 0.000 0.520 31 S N -0.133 115.545 115.700 -0.037 0.000 2.370 31 S HA -0.091 4.522 4.470 0.238 0.000 0.226 31 S C 1.630 176.208 174.600 -0.036 0.000 1.033 31 S CA 1.651 59.830 58.200 -0.036 0.000 1.011 31 S CB -1.040 62.148 63.200 -0.021 0.000 0.852 31 S HN 0.747 nan 8.310 nan 0.000 0.457 32 I N -1.973 118.585 120.570 -0.019 0.000 3.941 32 I HA 0.474 4.787 4.170 0.238 0.000 0.321 32 I C -0.260 175.871 176.117 0.023 0.000 1.284 32 I CA -0.279 61.020 61.300 -0.001 0.000 1.226 32 I CB 0.426 38.436 38.000 0.017 0.000 1.045 32 I HN 0.178 nan 8.210 nan 0.000 0.420 33 L N 2.530 123.748 121.223 -0.008 0.000 2.476 33 L HA 0.588 5.071 4.340 0.238 0.000 0.269 33 L C -1.408 175.390 176.870 -0.119 0.000 0.965 33 L CA -0.401 54.436 54.840 -0.005 0.000 0.845 33 L CB 1.647 43.749 42.059 0.071 0.000 1.259 33 L HN 0.057 nan 8.230 nan 0.000 0.403 34 R N 4.123 124.479 120.500 -0.241 0.000 2.393 34 R HA 0.542 5.025 4.340 0.238 0.000 0.315 34 R C -1.057 175.107 176.300 -0.227 0.000 0.952 34 R CA -0.521 55.302 56.100 -0.461 0.000 0.842 34 R CB 1.401 31.005 30.300 -1.160 0.000 1.163 34 R HN 0.661 nan 8.270 nan 0.000 0.450 35 E N 0.879 121.079 120.200 -0.001 0.000 2.183 35 E HA 0.715 5.208 4.350 0.238 0.000 0.271 35 E C -0.113 176.675 176.600 0.313 0.000 0.919 35 E CA -0.947 55.534 56.400 0.136 0.000 0.781 35 E CB 2.428 32.164 29.700 0.059 0.000 1.140 35 E HN 0.703 nan 8.360 nan 0.000 0.402 36 G N 1.244 110.178 108.800 0.223 0.000 2.708 36 G HA2 0.284 4.387 3.960 0.238 0.000 0.289 36 G HA3 0.284 4.387 3.960 0.238 0.000 0.289 36 G C -1.239 173.670 174.900 0.016 0.000 1.416 36 G CA -0.952 44.207 45.100 0.098 0.000 0.829 36 G HN 0.397 nan 8.290 nan 0.000 0.480 37 K N 0.678 121.066 120.400 -0.019 0.000 2.453 37 K HA 0.104 4.567 4.320 0.238 0.000 0.280 37 K C -0.336 176.244 176.600 -0.033 0.000 1.045 37 K CA 0.860 57.134 56.287 -0.021 0.000 1.059 37 K CB 0.066 32.551 32.500 -0.025 0.000 0.901 37 K HN 0.456 nan 8.250 nan 0.000 0.475 38 D N 1.511 121.894 120.400 -0.029 0.000 3.079 38 D HA -0.242 4.541 4.640 0.238 0.000 0.214 38 D C -0.242 176.012 176.300 -0.076 0.000 1.145 38 D CA 1.416 55.389 54.000 -0.044 0.000 0.958 38 D CB -1.269 39.510 40.800 -0.036 0.000 1.117 38 D HN 0.675 nan 8.370 nan 0.000 0.416 39 I N -0.461 120.072 120.570 -0.062 0.000 2.680 39 I HA 0.356 4.669 4.170 0.238 0.000 0.291 39 I C -1.516 174.588 176.117 -0.022 0.000 1.244 39 I CA -0.799 60.455 61.300 -0.077 0.000 1.042 39 I CB 1.988 39.939 38.000 -0.080 0.000 1.277 39 I HN -0.258 nan 8.210 nan 0.000 0.423 40 V N 6.764 126.609 119.914 -0.116 0.000 2.487 40 V HA 0.421 4.684 4.120 0.238 0.000 0.298 40 V C -0.566 175.327 176.094 -0.334 0.000 1.028 40 V CA -0.469 61.713 62.300 -0.197 0.000 0.860 40 V CB 1.664 33.301 31.823 -0.310 0.000 0.991 40 V HN 0.800 nan 8.190 nan 0.000 0.427 41 C N 5.478 124.629 119.300 -0.248 0.000 2.281 41 C HA 0.635 5.238 4.460 0.238 0.000 0.325 41 C C 0.248 175.085 174.990 -0.256 0.000 1.282 41 C CA -0.812 58.064 59.018 -0.236 0.000 1.640 41 C CB -0.309 27.365 27.740 -0.111 0.000 2.288 41 C HN 0.742 nan 8.230 nan 0.000 0.507 45 R N 1.647 122.148 120.500 0.002 0.000 2.590 45 R HA 0.342 4.825 4.340 0.238 0.000 0.274 45 R C -1.879 174.473 176.300 0.087 0.000 1.061 45 R CA -1.880 54.257 56.100 0.061 0.000 1.081 45 R CB 0.006 30.360 30.300 0.091 0.000 0.984 45 R HN 0.615 nan 8.270 nan 0.000 0.448 46 P HA -0.161 nan 4.420 nan 0.000 0.216 46 P C 0.939 178.259 177.300 0.034 0.000 1.154 46 P CA 1.418 64.559 63.100 0.070 0.000 0.865 46 P CB -0.041 31.714 31.700 0.092 0.000 0.789 47 F N -0.601 119.395 119.950 0.077 0.000 2.604 47 F HA -0.094 4.581 4.527 0.247 0.000 0.298 47 F C 1.581 177.431 175.800 0.084 0.000 1.131 47 F CA 1.223 59.273 58.000 0.083 0.000 1.457 47 F CB -0.402 38.645 39.000 0.078 0.000 1.095 47 F HN -0.085 nan 8.300 nan 0.000 0.574 48 D N -0.965 119.562 120.400 0.213 0.000 2.350 48 D HA -0.013 4.770 4.640 0.238 0.000 0.213 48 D C 2.419 178.838 176.300 0.197 0.000 1.031 48 D CA 0.426 54.553 54.000 0.210 0.000 0.861 48 D CB -0.052 40.868 40.800 0.200 0.000 0.926 48 D HN 0.081 nan 8.370 nan 0.000 0.520 49 V N 2.341 122.313 119.914 0.096 0.000 2.287 49 V HA -0.176 4.087 4.120 0.238 0.000 0.248 49 V C -0.583 175.587 176.094 0.125 0.000 1.053 49 V CA 1.834 64.181 62.300 0.080 0.000 1.027 49 V CB -1.287 30.557 31.823 0.036 0.000 0.646 49 V HN 0.195 nan 8.190 nan 0.000 0.447 50 P HA -0.076 nan 4.420 nan 0.000 0.219 50 P C 1.711 179.097 177.300 0.143 0.000 1.150 50 P CA 1.401 64.550 63.100 0.081 0.000 0.814 50 P CB -0.234 31.487 31.700 0.036 0.000 0.787 51 T N -0.945 113.723 114.554 0.189 0.000 2.708 51 T HA -0.172 4.321 4.350 0.238 0.000 0.266 51 T C 1.643 176.462 174.700 0.197 0.000 1.037 51 T CA 1.399 63.624 62.100 0.209 0.000 1.146 51 T CB -1.050 67.911 68.868 0.155 0.000 0.865 51 T HN 0.025 nan 8.240 nan 0.000 0.435 52 Y N 1.173 121.505 120.300 0.054 0.000 2.224 52 Y HA 0.007 4.699 4.550 0.237 0.000 0.289 52 Y C 2.161 178.113 175.900 0.086 0.000 1.146 52 Y CA 0.648 58.771 58.100 0.038 0.000 1.182 52 Y CB -0.566 37.916 38.460 0.036 0.000 0.983 52 Y HN 0.156 nan 8.280 nan 0.000 0.524 53 L N -1.696 119.658 121.223 0.219 0.000 2.044 53 L HA -0.171 4.312 4.340 0.238 0.000 0.205 53 L C 2.282 179.209 176.870 0.095 0.000 1.075 53 L CA 0.701 55.621 54.840 0.133 0.000 0.747 53 L CB -0.810 41.297 42.059 0.080 0.000 0.903 53 L HN -0.022 nan 8.230 nan 0.000 0.435 54 V N -0.742 119.230 119.914 0.097 0.000 2.392 54 V HA -0.318 3.945 4.120 0.238 0.000 0.249 54 V C 2.171 178.244 176.094 -0.034 0.000 1.059 54 V CA 1.863 64.180 62.300 0.028 0.000 1.051 54 V CB -0.860 30.974 31.823 0.019 0.000 0.658 54 V HN 0.460 nan 8.190 nan 0.000 0.455 55 H N 0.036 119.090 119.070 -0.027 0.000 2.559 55 H HA 0.259 4.957 4.556 0.237 0.000 0.273 55 H C 1.812 177.117 175.328 -0.038 0.000 1.000 55 H CA 0.812 56.827 56.048 -0.054 0.000 1.195 55 H CB -0.188 29.502 29.762 -0.120 0.000 1.368 55 H HN 0.521 nan 8.280 nan 0.000 0.592 56 G N 0.189 109.035 108.800 0.077 0.000 2.136 56 G HA2 -0.311 3.792 3.960 0.238 0.000 0.242 56 G HA3 -0.311 3.792 3.960 0.238 0.000 0.242 56 G C 1.204 176.151 174.900 0.078 0.000 0.989 56 G CA 0.643 45.780 45.100 0.062 0.000 0.682 56 G HN 0.526 nan 8.290 nan 0.000 0.522 57 V N -3.473 116.494 119.914 0.087 0.000 3.506 57 V HA 0.745 5.008 4.120 0.238 0.000 0.263 57 V C 1.121 177.391 176.094 0.292 0.000 1.203 57 V CA 1.287 63.655 62.300 0.114 0.000 1.133 57 V CB 0.147 31.942 31.823 -0.046 0.000 0.802 57 V HN 1.790 nan 8.190 nan 0.000 0.459 58 A N -0.155 122.830 122.820 0.276 0.000 2.413 58 A HA 0.680 5.143 4.320 0.238 0.000 0.307 58 A C 0.267 177.926 177.584 0.125 0.000 1.087 58 A CA -0.204 52.007 52.037 0.289 0.000 0.750 58 A CB 1.522 20.739 19.000 0.362 0.000 1.296 58 A HN 0.146 nan 8.150 nan 0.000 0.423 59 D N 0.284 120.715 120.400 0.051 0.000 2.269 59 D HA 0.186 4.969 4.640 0.238 0.000 0.220 59 D C 0.156 176.420 176.300 -0.059 0.000 0.962 59 D CA 1.451 55.440 54.000 -0.018 0.000 0.884 59 D CB 0.290 41.048 40.800 -0.069 0.000 1.023 59 D HN 0.522 nan 8.370 nan 0.000 0.484 60 I N -0.107 120.415 120.570 -0.080 0.000 2.689 60 I HA 0.533 4.846 4.170 0.238 0.000 0.299 60 I C 0.196 176.205 176.117 -0.180 0.000 1.059 60 I CA -0.718 60.489 61.300 -0.155 0.000 1.055 60 I CB 2.670 40.580 38.000 -0.150 0.000 1.243 60 I HN -0.126 nan 8.210 nan 0.000 0.425 61 G N 3.454 112.047 108.800 -0.345 0.000 2.708 61 G HA2 0.806 4.909 3.960 0.238 0.000 0.289 61 G HA3 0.806 4.909 3.960 0.238 0.000 0.289 61 G C -1.842 172.661 174.900 -0.662 0.000 1.416 61 G CA -0.435 44.486 45.100 -0.298 0.000 0.829 61 G HN 0.290 nan 8.290 nan 0.000 0.480 62 F N -0.188 119.780 119.950 0.030 0.000 2.569 62 F HA 0.677 5.347 4.527 0.238 0.000 0.312 62 F C 0.467 176.274 175.800 0.012 0.000 1.109 62 F CA -0.817 57.199 58.000 0.027 0.000 0.919 62 F CB 2.156 41.191 39.000 0.058 0.000 1.211 62 F HN 0.780 nan 8.300 nan 0.000 0.446 63 C N -0.261 119.139 119.300 0.165 0.000 3.311 63 C HA 0.931 5.534 4.460 0.238 0.000 0.325 63 C C 0.194 175.246 174.990 0.103 0.000 1.352 63 C CA -0.956 58.107 59.018 0.076 0.000 1.308 63 C CB 1.122 28.841 27.740 -0.036 0.000 1.619 63 C HN 1.200 nan 8.230 nan 0.000 0.469 64 G N 0.581 109.416 108.800 0.058 0.000 2.616 64 G HA2 0.478 4.581 3.960 0.238 0.000 0.268 64 G HA3 0.478 4.581 3.960 0.238 0.000 0.268 64 G C 0.684 175.649 174.900 0.108 0.000 1.213 64 G CA 0.426 45.597 45.100 0.117 0.000 0.926 64 G HN 1.037 nan 8.290 nan 0.000 0.523 65 T N 0.485 115.155 114.554 0.194 0.000 2.833 65 T HA -0.136 4.358 4.350 0.238 0.000 0.269 65 T C 2.079 176.737 174.700 -0.071 0.000 1.054 65 T CA 1.766 63.895 62.100 0.048 0.000 1.135 65 T CB -0.242 68.736 68.868 0.182 0.000 0.869 65 T HN 0.738 nan 8.240 nan 0.000 0.466 66 D N 1.879 122.320 120.400 0.068 0.000 2.092 66 D HA -0.108 4.675 4.640 0.238 0.000 0.193 66 D C 2.139 178.422 176.300 -0.027 0.000 0.994 66 D CA 0.909 54.935 54.000 0.042 0.000 0.828 66 D CB -1.026 39.725 40.800 -0.082 0.000 0.963 66 D HN 0.316 nan 8.370 nan 0.000 0.450 67 V N 0.634 120.395 119.914 -0.254 0.000 2.255 67 V HA -0.241 4.022 4.120 0.238 0.000 0.247 67 V C 2.797 178.700 176.094 -0.319 0.000 1.051 67 V CA 1.320 63.215 62.300 -0.675 0.000 1.018 67 V CB -0.639 30.736 31.823 -0.746 0.000 0.641 67 V HN 0.102 nan 8.190 nan 0.000 0.445 68 L N -0.988 120.072 121.223 -0.272 0.000 2.042 68 L HA -0.155 4.328 4.340 0.238 0.000 0.210 68 L C 2.125 178.877 176.870 -0.196 0.000 1.076 68 L CA 1.852 56.534 54.840 -0.264 0.000 0.749 68 L CB -0.759 41.033 42.059 -0.445 0.000 0.893 68 L HN 0.227 nan 8.230 nan 0.000 0.432 69 L N -1.324 119.774 121.223 -0.208 0.000 2.270 69 L HA -0.054 4.429 4.340 0.238 0.000 0.210 69 L C 2.366 179.245 176.870 0.015 0.000 1.104 69 L CA 1.103 55.845 54.840 -0.163 0.000 0.804 69 L CB -0.924 40.919 42.059 -0.359 0.000 0.937 69 L HN 0.304 nan 8.230 nan 0.000 0.450 70 E N 0.690 120.969 120.200 0.132 0.000 2.216 70 E HA -0.134 4.359 4.350 0.238 0.000 0.192 70 E C 0.877 177.625 176.600 0.247 0.000 0.988 70 E CA 0.770 57.349 56.400 0.298 0.000 0.834 70 E CB 0.163 30.241 29.700 0.630 0.000 0.772 70 E HN 0.204 nan 8.360 nan 0.000 0.479 71 K N 0.637 121.145 120.400 0.180 0.000 2.616 71 K HA 0.193 4.656 4.320 0.238 0.000 0.241 71 K C -1.245 175.385 176.600 0.051 0.000 0.961 71 K CA -0.555 55.819 56.287 0.145 0.000 0.942 71 K CB 0.935 33.569 32.500 0.223 0.000 1.153 71 K HN -0.192 nan 8.250 nan 0.000 0.452 72 E N 2.144 122.365 120.200 0.035 0.000 2.344 72 E HA 0.108 4.601 4.350 0.238 0.000 0.270 72 E C -0.461 176.139 176.600 -0.001 0.000 1.021 72 E CA 0.376 56.775 56.400 -0.002 0.000 0.887 72 E CB 1.030 30.729 29.700 -0.002 0.000 0.997 72 E HN 0.659 nan 8.360 nan 0.000 0.429 73 T N -0.608 113.934 114.554 -0.020 0.000 2.888 73 T HA 0.433 4.927 4.350 0.238 0.000 0.288 73 T C 0.550 175.237 174.700 -0.022 0.000 1.063 73 T CA -0.247 61.845 62.100 -0.015 0.000 1.010 73 T CB 1.289 70.147 68.868 -0.016 0.000 1.214 73 T HN 0.243 nan 8.240 nan 0.000 0.533 74 S N -0.298 115.393 115.700 -0.016 0.000 2.556 74 S HA 0.295 4.908 4.470 0.238 0.000 0.216 74 S C 0.678 175.272 174.600 -0.011 0.000 0.970 74 S CA -0.667 57.525 58.200 -0.015 0.000 0.912 74 S CB -0.855 62.338 63.200 -0.012 0.000 0.790 74 S HN 0.627 nan 8.310 nan 0.000 0.504 75 L N 1.724 122.939 121.223 -0.013 0.000 2.506 75 L HA 0.247 4.730 4.340 0.238 0.000 0.281 75 L C 0.305 177.172 176.870 -0.005 0.000 1.228 75 L CA -0.030 54.806 54.840 -0.007 0.000 0.850 75 L CB -0.002 42.043 42.059 -0.023 0.000 1.110 75 L HN 0.216 nan 8.230 nan 0.000 0.496 76 I N 2.106 122.691 120.570 0.026 0.000 2.428 76 I HA 0.134 4.447 4.170 0.238 0.000 0.289 76 I C 0.133 176.264 176.117 0.023 0.000 1.019 76 I CA -0.040 61.289 61.300 0.048 0.000 1.351 76 I CB 0.866 38.951 38.000 0.141 0.000 1.412 76 I HN 0.586 nan 8.210 nan 0.000 0.513 77 Q N 7.759 127.567 119.800 0.014 0.000 2.431 77 Q HA 0.257 4.741 4.340 0.238 0.000 0.249 77 Q C -1.584 174.428 176.000 0.021 0.000 1.025 77 Q CA -1.671 54.120 55.803 -0.020 0.000 0.835 77 Q CB 1.739 30.477 28.738 0.000 0.000 1.207 77 Q HN 0.460 nan 8.270 nan 0.000 0.490 78 P HA -0.093 nan 4.420 nan 0.000 0.219 78 P C -0.145 177.307 177.300 0.255 0.000 1.150 78 P CA 1.156 64.353 63.100 0.162 0.000 0.814 78 P CB 0.221 32.061 31.700 0.233 0.000 0.787 79 F N -3.172 116.831 119.950 0.089 0.000 2.831 79 F HA 0.600 5.190 4.527 0.104 0.000 0.318 79 F C -1.424 174.458 175.800 0.137 0.000 1.174 79 F CA -2.110 55.954 58.000 0.106 0.000 0.918 79 F CB 0.380 39.424 39.000 0.073 0.000 1.364 79 F HN -0.292 nan 8.300 nan 0.000 0.475 80 F N 2.649 122.766 119.950 0.278 0.000 2.408 80 F HA 0.704 5.333 4.527 0.170 0.000 0.344 80 F C -0.704 175.189 175.800 0.154 0.000 1.112 80 F CA -0.993 57.079 58.000 0.120 0.000 1.096 80 F CB 0.890 39.941 39.000 0.086 0.000 1.129 80 F HN 0.379 nan 8.300 nan 0.000 0.486 81 I N 9.508 129.810 120.570 -0.446 0.000 2.330 81 I HA 0.228 4.541 4.170 0.238 0.000 0.286 81 I C -1.721 174.117 176.117 -0.465 0.000 1.025 81 I CA -1.807 59.334 61.300 -0.266 0.000 1.197 81 I CB 1.217 39.102 38.000 -0.190 0.000 1.358 81 I HN 0.531 nan 8.210 nan 0.000 0.467 82 P HA -0.146 nan 4.420 nan 0.000 0.214 82 P C 0.358 177.668 177.300 0.017 0.000 1.169 82 P CA 1.205 64.377 63.100 0.120 0.000 0.908 82 P CB -0.211 31.615 31.700 0.210 0.000 0.791 83 T N 2.387 116.948 114.554 0.012 0.000 2.765 83 T HA -0.057 4.436 4.350 0.238 0.000 0.275 83 T C 0.407 175.103 174.700 -0.008 0.000 1.007 83 T CA 0.263 62.374 62.100 0.019 0.000 1.175 83 T CB -0.742 68.148 68.868 0.037 0.000 0.993 83 T HN 0.053 nan 8.240 nan 0.000 0.510 84 N N 3.654 122.365 118.700 0.018 0.000 2.420 84 N HA 0.129 5.012 4.740 0.238 0.000 0.262 84 N C 0.918 176.435 175.510 0.011 0.000 1.144 84 N CA -0.503 52.557 53.050 0.017 0.000 0.952 84 N CB 0.724 39.232 38.487 0.035 0.000 1.081 84 N HN 0.392 nan 8.380 nan 0.000 0.480 85 I N -0.235 120.339 120.570 0.006 0.000 2.385 85 I HA -0.011 4.303 4.170 0.238 0.000 0.244 85 I C 1.169 177.292 176.117 0.010 0.000 1.089 85 I CA 0.959 62.263 61.300 0.008 0.000 1.410 85 I CB -0.905 37.101 38.000 0.010 0.000 1.117 85 I HN 0.465 nan 8.210 nan 0.000 0.429 86 S N 0.017 115.725 115.700 0.013 0.000 2.790 86 S HA 0.719 5.332 4.470 0.238 0.000 0.292 86 S C -0.421 174.171 174.600 -0.014 0.000 1.197 86 S CA -0.957 57.243 58.200 -0.000 0.000 0.851 86 S CB 2.972 66.173 63.200 0.001 0.000 1.217 86 S HN 0.118 nan 8.310 nan 0.000 0.526 90 L N 2.495 123.586 121.223 -0.221 0.000 2.275 90 L HA 0.998 5.481 4.340 0.238 0.000 0.288 90 L C 0.214 177.061 176.870 -0.038 0.000 1.046 90 L CA 0.631 55.385 54.840 -0.144 0.000 0.805 90 L CB 0.634 42.599 42.059 -0.157 0.000 1.193 90 L HN 1.570 nan 8.230 nan 0.000 0.426 91 A N 3.142 125.959 122.820 -0.004 0.000 2.515 91 A HA 1.003 5.466 4.320 0.238 0.000 0.296 91 A C -0.460 177.140 177.584 0.026 0.000 1.094 91 A CA -0.007 52.036 52.037 0.011 0.000 0.718 91 A CB 1.638 20.638 19.000 -0.000 0.000 1.307 91 A HN 1.038 nan 8.150 nan 0.000 0.408 92 G N -0.670 108.144 108.800 0.023 0.000 2.608 92 G HA2 0.632 4.735 3.960 0.238 0.000 0.291 92 G HA3 0.632 4.735 3.960 0.238 0.000 0.291 92 G C -3.474 171.434 174.900 0.013 0.000 1.425 92 G CA -1.185 43.927 45.100 0.020 0.000 0.787 92 G HN 0.466 nan 8.290 nan 0.000 0.484 93 P HA 0.064 nan 4.420 nan 0.000 0.260 93 P C -0.113 177.191 177.300 0.007 0.000 1.172 93 P CA 0.196 63.300 63.100 0.006 0.000 0.760 93 P CB 0.475 32.176 31.700 0.002 0.000 0.773 94 K N 2.989 123.393 120.400 0.007 0.000 2.447 94 K HA 0.176 4.639 4.320 0.238 0.000 0.281 94 K C 1.355 177.959 176.600 0.007 0.000 1.031 94 K CA 1.094 57.386 56.287 0.009 0.000 1.019 94 K CB -0.467 32.038 32.500 0.008 0.000 0.918 94 K HN 0.768 nan 8.250 nan 0.000 0.476 95 G N 3.715 112.521 108.800 0.009 0.000 2.284 95 G HA2 -0.313 3.790 3.960 0.238 0.000 0.230 95 G HA3 -0.313 3.790 3.960 0.238 0.000 0.230 95 G C 1.040 175.944 174.900 0.006 0.000 1.021 95 G CA 0.409 45.514 45.100 0.008 0.000 0.619 95 G HN 0.708 nan 8.290 nan 0.000 0.510 96 R N 0.918 121.420 120.500 0.004 0.000 2.057 96 R HA 0.373 4.856 4.340 0.238 0.000 0.229 96 R C 1.893 178.191 176.300 -0.004 0.000 1.136 96 R CA 2.366 58.464 56.100 -0.002 0.000 0.952 96 R CB -0.354 29.942 30.300 -0.006 0.000 0.848 96 R HN 1.758 nan 8.270 nan 0.000 0.430 97 G N -0.164 108.637 108.800 0.003 0.000 2.482 97 G HA2 -0.176 3.927 3.960 0.238 0.000 0.214 97 G HA3 -0.176 3.927 3.960 0.238 0.000 0.214 97 G C -0.790 174.100 174.900 -0.018 0.000 1.271 97 G CA -0.282 44.820 45.100 0.005 0.000 0.944 97 G HN 0.143 nan 8.290 nan 0.000 0.568 98 I N 1.827 122.369 120.570 -0.047 0.000 2.406 98 I HA 0.418 4.731 4.170 0.238 0.000 0.290 98 I C -1.969 174.051 176.117 -0.161 0.000 0.999 98 I CA -1.850 59.367 61.300 -0.139 0.000 1.124 98 I CB 0.700 38.572 38.000 -0.214 0.000 1.289 98 I HN 0.311 nan 8.210 nan 0.000 0.441 99 P HA 0.160 nan 4.420 nan 0.000 0.268 99 P C 0.659 177.850 177.300 -0.183 0.000 1.208 99 P CA -0.130 62.884 63.100 -0.143 0.000 0.777 99 P CB 1.154 32.779 31.700 -0.126 0.000 0.875 100 E N 0.390 120.517 120.200 -0.122 0.000 2.216 100 E HA -0.021 4.473 4.350 0.238 0.000 0.192 100 E C 1.381 177.917 176.600 -0.107 0.000 0.988 100 E CA 0.745 57.080 56.400 -0.108 0.000 0.834 100 E CB -0.015 29.649 29.700 -0.060 0.000 0.772 100 E HN 0.652 nan 8.360 nan 0.000 0.479 101 G N 1.076 109.818 108.800 -0.098 0.000 2.928 101 G HA2 -0.010 4.093 3.960 0.238 0.000 0.163 101 G HA3 -0.010 4.093 3.960 0.238 0.000 0.163 101 G C -0.360 174.490 174.900 -0.083 0.000 1.573 101 G CA -0.537 44.516 45.100 -0.080 0.000 1.084 101 G HN 0.085 nan 8.290 nan 0.000 0.569 102 E N 0.340 120.508 120.200 -0.053 0.000 2.376 102 E HA 0.194 4.687 4.350 0.238 0.000 0.266 102 E C -0.627 175.948 176.600 -0.041 0.000 1.009 102 E CA 0.011 56.404 56.400 -0.011 0.000 0.902 102 E CB 0.306 30.009 29.700 0.005 0.000 0.972 102 E HN 0.151 nan 8.360 nan 0.000 0.439 103 K N 4.100 124.477 120.400 -0.038 0.000 2.234 103 K HA 0.291 4.754 4.320 0.238 0.000 0.277 103 K C -0.557 176.050 176.600 0.011 0.000 1.038 103 K CA -0.402 55.844 56.287 -0.068 0.000 0.888 103 K CB 1.312 33.703 32.500 -0.183 0.000 1.091 103 K HN 0.350 nan 8.250 nan 0.000 0.467 104 R N 3.506 124.008 120.500 0.002 0.000 2.216 104 R HA 0.332 4.815 4.340 0.238 0.000 0.332 104 R C -0.327 175.997 176.300 0.040 0.000 1.056 104 R CA -0.159 55.956 56.100 0.025 0.000 0.901 104 R CB 0.274 30.580 30.300 0.011 0.000 1.039 104 R HN 0.492 nan 8.270 nan 0.000 0.456 105 I N 2.299 122.910 120.570 0.068 0.000 2.418 105 I HA 0.356 4.669 4.170 0.238 0.000 0.287 105 I C 0.044 176.201 176.117 0.066 0.000 1.008 105 I CA -0.864 60.487 61.300 0.084 0.000 1.104 105 I CB 1.983 40.069 38.000 0.142 0.000 1.264 105 I HN 0.572 nan 8.210 nan 0.000 0.438 106 A N 4.342 127.191 122.820 0.048 0.000 2.327 106 A HA 0.832 5.295 4.320 0.238 0.000 0.283 106 A C -0.070 177.537 177.584 0.037 0.000 1.127 106 A CA -0.207 51.848 52.037 0.030 0.000 0.810 106 A CB 1.296 20.305 19.000 0.015 0.000 1.066 106 A HN 0.715 nan 8.150 nan 0.000 0.492 107 T N 0.115 114.678 114.554 0.014 0.000 2.831 107 T HA 0.317 4.810 4.350 0.238 0.000 0.333 107 T C 0.009 174.645 174.700 -0.108 0.000 1.684 107 T CA -0.532 61.577 62.100 0.016 0.000 1.049 107 T CB 0.911 69.842 68.868 0.105 0.000 1.518 107 T HN 0.584 nan 8.240 nan 0.000 0.491 108 K N 1.000 121.221 120.400 -0.298 0.000 2.379 108 K HA 0.204 4.667 4.320 0.238 0.000 0.194 108 K C -0.338 175.789 176.600 -0.789 0.000 1.031 108 K CA 0.572 56.476 56.287 -0.638 0.000 1.037 108 K CB 0.185 32.089 32.500 -0.993 0.000 0.824 108 K HN 0.463 nan 8.250 nan 0.000 0.516 109 F N 1.800 121.768 119.950 0.031 0.000 2.371 109 F HA 0.235 4.907 4.527 0.241 0.000 0.343 109 F C -1.761 174.085 175.800 0.075 0.000 1.150 109 F CA -2.401 55.645 58.000 0.077 0.000 1.220 109 F CB 1.072 40.154 39.000 0.137 0.000 1.475 109 F HN -0.135 nan 8.300 nan 0.000 0.521 110 P HA -0.142 nan 4.420 nan 0.000 0.218 110 P C 0.896 178.282 177.300 0.144 0.000 1.149 110 P CA 1.431 64.600 63.100 0.116 0.000 0.817 110 P CB 0.449 32.181 31.700 0.053 0.000 0.785 111 N N -0.195 118.602 118.700 0.162 0.000 2.135 111 N HA -0.068 4.815 4.740 0.238 0.000 0.186 111 N C 1.997 177.610 175.510 0.171 0.000 1.027 111 N CA 0.732 53.870 53.050 0.146 0.000 0.849 111 N CB -1.269 37.299 38.487 0.136 0.000 1.002 111 N HN -0.029 nan 8.380 nan 0.000 0.425 112 V N 1.577 121.629 119.914 0.231 0.000 2.282 112 V HA -0.258 4.005 4.120 0.238 0.000 0.249 112 V C 2.218 178.452 176.094 0.232 0.000 1.057 112 V CA 1.985 64.436 62.300 0.251 0.000 1.032 112 V CB -0.958 31.048 31.823 0.306 0.000 0.645 112 V HN 0.373 nan 8.190 nan 0.000 0.447 113 T N -0.888 113.800 114.554 0.225 0.000 2.746 113 T HA -0.261 4.232 4.350 0.238 0.000 0.267 113 T C 1.907 176.736 174.700 0.216 0.000 1.039 113 T CA 1.809 64.042 62.100 0.221 0.000 1.142 113 T CB -0.250 68.735 68.868 0.196 0.000 0.866 113 T HN 0.496 nan 8.240 nan 0.000 0.444 114 Q N 1.463 121.361 119.800 0.163 0.000 2.084 114 Q HA -0.052 4.431 4.340 0.238 0.000 0.202 114 Q C 2.243 178.300 176.000 0.094 0.000 0.978 114 Q CA 1.622 57.497 55.803 0.120 0.000 0.844 114 Q CB -0.281 28.512 28.738 0.092 0.000 0.898 114 Q HN 0.427 nan 8.270 nan 0.000 0.426 115 R N -1.297 119.268 120.500 0.109 0.000 2.096 115 R HA -0.195 4.288 4.340 0.238 0.000 0.235 115 R C 2.165 178.499 176.300 0.058 0.000 1.127 115 R CA 1.519 57.664 56.100 0.075 0.000 0.968 115 R CB -0.477 29.880 30.300 0.095 0.000 0.861 115 R HN 0.496 nan 8.270 nan 0.000 0.440 116 Y N 0.274 120.572 120.300 -0.003 0.000 2.114 116 Y HA -0.323 4.369 4.550 0.237 0.000 0.284 116 Y C 2.404 178.200 175.900 -0.174 0.000 1.143 116 Y CA 1.849 59.904 58.100 -0.074 0.000 1.135 116 Y CB -0.413 38.023 38.460 -0.041 0.000 0.980 116 Y HN 0.131 nan 8.280 nan 0.000 0.499 117 c N 0.768 119.305 118.600 -0.104 0.000 2.398 117 c HA -0.226 4.487 4.570 0.238 0.000 0.276 117 c C 2.501 176.445 174.090 -0.245 0.000 1.222 117 c CA 1.657 57.894 56.329 -0.153 0.000 1.746 117 c CB -1.193 41.401 42.510 0.140 0.000 2.039 117 c HN 0.628 nan 8.230 nan 0.000 0.470 118 E N 1.073 121.180 120.200 -0.154 0.000 2.110 118 E HA -0.182 4.311 4.350 0.238 0.000 0.193 118 E C 2.245 178.721 176.600 -0.207 0.000 0.988 118 E CA 1.657 57.971 56.400 -0.144 0.000 0.804 118 E CB -0.209 29.443 29.700 -0.080 0.000 0.745 118 E HN 0.795 nan 8.360 nan 0.000 0.458 119 S N 0.259 115.795 115.700 -0.273 0.000 2.474 119 S HA -0.085 4.528 4.470 0.238 0.000 0.235 119 S C 1.748 176.093 174.600 -0.425 0.000 0.997 119 S CA 0.970 58.991 58.200 -0.297 0.000 0.949 119 S CB 0.117 63.152 63.200 -0.275 0.000 0.766 119 S HN -0.042 nan 8.310 nan 0.000 0.517 120 K N 0.300 120.329 120.400 -0.618 0.000 2.360 120 K HA 0.395 4.858 4.320 0.238 0.000 0.196 120 K C 1.178 177.545 176.600 -0.387 0.000 1.049 120 K CA 0.592 56.426 56.287 -0.755 0.000 1.049 120 K CB 0.120 31.540 32.500 -1.800 0.000 0.881 120 K HN 0.453 nan 8.250 nan 0.000 0.542 121 G N 0.535 109.195 108.800 -0.232 0.000 2.160 121 G HA2 -0.206 3.897 3.960 0.238 0.000 0.251 121 G HA3 -0.206 3.897 3.960 0.238 0.000 0.251 121 G C -0.527 174.436 174.900 0.105 0.000 1.008 121 G CA 0.079 45.144 45.100 -0.058 0.000 0.724 121 G HN 0.057 nan 8.290 nan 0.000 0.514 122 W N 0.103 121.344 121.300 -0.098 0.000 2.251 122 W HA 0.638 5.443 4.660 0.241 0.000 0.329 122 W C 0.623 177.089 176.519 -0.090 0.000 1.234 122 W CA -1.128 56.196 57.345 -0.036 0.000 1.228 122 W CB 0.190 29.643 29.460 -0.012 0.000 1.135 122 W HN 0.213 nan 8.180 nan 0.000 0.576 123 H N 1.085 120.280 119.070 0.209 0.000 2.652 123 H HA 0.362 5.061 4.556 0.239 0.000 0.298 123 H C -0.378 175.019 175.328 0.116 0.000 1.076 123 H CA 0.100 56.221 56.048 0.122 0.000 1.360 123 H CB 0.591 30.391 29.762 0.064 0.000 1.421 123 H HN 0.124 nan 8.280 nan 0.000 0.464 124 c N 3.131 121.853 118.600 0.203 0.000 2.507 124 c HA 0.486 5.199 4.570 0.238 0.000 0.319 124 c C 0.290 174.455 174.090 0.125 0.000 1.208 124 c CA -0.952 55.480 56.329 0.171 0.000 1.619 124 c CB 1.128 43.769 42.510 0.218 0.000 2.230 124 c HN 0.776 nan 8.230 nan 0.000 0.492 125 R N 2.400 122.957 120.500 0.096 0.000 2.278 125 R HA 0.581 5.064 4.340 0.238 0.000 0.322 125 R C -0.942 175.399 176.300 0.069 0.000 1.058 125 R CA -0.127 56.015 56.100 0.070 0.000 0.991 125 R CB -0.279 30.050 30.300 0.049 0.000 1.140 125 R HN 0.704 nan 8.270 nan 0.000 0.518 126 I N 5.658 126.271 120.570 0.072 0.000 2.352 126 I HA 0.254 4.567 4.170 0.238 0.000 0.290 126 I C 0.113 176.257 176.117 0.045 0.000 1.036 126 I CA -0.275 61.068 61.300 0.070 0.000 1.336 126 I CB 1.017 39.066 38.000 0.082 0.000 1.407 126 I HN 0.447 nan 8.210 nan 0.000 0.497 127 I N 8.807 129.399 120.570 0.036 0.000 2.359 127 I HA 0.295 4.608 4.170 0.238 0.000 0.284 127 I C -2.324 173.793 176.117 -0.001 0.000 1.018 127 I CA -2.014 59.295 61.300 0.015 0.000 1.173 127 I CB 1.092 39.099 38.000 0.012 0.000 1.326 127 I HN 0.239 nan 8.210 nan 0.000 0.462 128 P HA 0.312 nan 4.420 nan 0.000 0.276 128 P C -0.758 176.505 177.300 -0.062 0.000 1.235 128 P CA 0.063 63.135 63.100 -0.047 0.000 0.772 128 P CB 0.766 32.435 31.700 -0.052 0.000 0.871 129 L N 3.089 124.257 121.223 -0.091 0.000 2.309 129 L HA 0.445 4.928 4.340 0.238 0.000 0.261 129 L C 1.281 178.071 176.870 -0.133 0.000 1.021 129 L CA -0.884 53.903 54.840 -0.088 0.000 0.823 129 L CB 2.248 44.267 42.059 -0.066 0.000 1.366 129 L HN 0.210 nan 8.230 nan 0.000 0.423 130 K N 0.417 120.751 120.400 -0.110 0.000 2.352 130 K HA 0.370 4.833 4.320 0.238 0.000 0.194 130 K C 0.372 176.906 176.600 -0.110 0.000 1.038 130 K CA 0.275 56.486 56.287 -0.127 0.000 1.023 130 K CB 1.415 33.859 32.500 -0.093 0.000 0.840 130 K HN 0.804 nan 8.250 nan 0.000 0.519 131 G N -0.460 108.292 108.800 -0.081 0.000 2.349 131 G HA2 0.158 4.261 3.960 0.238 0.000 0.294 131 G HA3 0.158 4.261 3.960 0.238 0.000 0.294 131 G C -0.951 173.930 174.900 -0.032 0.000 1.380 131 G CA -0.516 44.553 45.100 -0.052 0.000 0.811 131 G HN -0.161 nan 8.290 nan 0.000 0.519 132 S N -1.450 114.241 115.700 -0.015 0.000 3.549 132 S HA -0.207 4.406 4.470 0.238 0.000 0.366 132 S C 1.708 176.303 174.600 -0.008 0.000 1.012 132 S CA 0.724 58.919 58.200 -0.008 0.000 1.141 132 S CB -1.229 61.965 63.200 -0.009 0.000 0.910 132 S HN 1.430 nan 8.310 nan 0.000 0.471 133 V N 1.195 121.105 119.914 -0.006 0.000 2.626 133 V HA -0.194 4.070 4.120 0.238 0.000 0.252 133 V C 2.591 178.689 176.094 0.006 0.000 1.067 133 V CA 1.907 64.205 62.300 -0.003 0.000 1.081 133 V CB -0.390 31.436 31.823 0.004 0.000 0.686 133 V HN 0.877 nan 8.190 nan 0.000 0.468 134 E N 0.806 121.012 120.200 0.009 0.000 2.401 134 E HA -0.226 4.267 4.350 0.238 0.000 0.199 134 E C 2.018 178.621 176.600 0.005 0.000 1.023 134 E CA 1.113 57.518 56.400 0.009 0.000 0.859 134 E CB -0.357 29.349 29.700 0.009 0.000 0.780 134 E HN 0.539 nan 8.360 nan 0.000 0.523 135 L N 0.934 122.158 121.223 0.002 0.000 2.313 135 L HA 0.143 4.626 4.340 0.238 0.000 0.214 135 L C 2.345 179.214 176.870 -0.000 0.000 1.119 135 L CA 1.450 56.289 54.840 -0.000 0.000 0.809 135 L CB -0.602 41.455 42.059 -0.003 0.000 0.933 135 L HN 0.124 nan 8.230 nan 0.000 0.449 136 A N 0.620 123.441 122.820 0.001 0.000 1.873 136 A HA -0.138 4.325 4.320 0.238 0.000 0.218 136 A C 0.061 177.646 177.584 0.002 0.000 1.193 136 A CA 2.110 54.148 52.037 0.001 0.000 0.629 136 A CB -2.044 16.959 19.000 0.004 0.000 0.826 136 A HN 0.439 nan 8.150 nan 0.000 0.447 137 P HA -0.110 nan 4.420 nan 0.000 0.215 137 P C 1.349 178.649 177.300 0.001 0.000 1.157 137 P CA 0.993 64.095 63.100 0.003 0.000 0.863 137 P CB -0.140 31.563 31.700 0.005 0.000 0.787 138 I N -0.860 119.711 120.570 0.001 0.000 2.454 138 I HA -0.196 4.117 4.170 0.238 0.000 0.254 138 I C 2.117 178.233 176.117 -0.002 0.000 1.156 138 I CA 1.211 62.511 61.300 -0.000 0.000 1.433 138 I CB -0.541 37.459 38.000 0.000 0.000 1.082 138 I HN -0.089 nan 8.210 nan 0.000 0.432 139 A N 0.144 122.963 122.820 -0.002 0.000 2.167 139 A HA 0.246 4.709 4.320 0.238 0.000 0.214 139 A C 1.915 179.497 177.584 -0.003 0.000 1.151 139 A CA 0.882 52.918 52.037 -0.003 0.000 0.735 139 A CB -0.506 18.492 19.000 -0.003 0.000 0.802 139 A HN 0.545 nan 8.150 nan 0.000 0.467 140 G N -1.206 107.593 108.800 -0.003 0.000 2.141 140 G HA2 -0.227 3.876 3.960 0.238 0.000 0.242 140 G HA3 -0.227 3.876 3.960 0.238 0.000 0.242 140 G C 0.770 175.668 174.900 -0.003 0.000 0.982 140 G CA 0.376 45.474 45.100 -0.003 0.000 0.662 140 G HN 0.579 nan 8.290 nan 0.000 0.527 141 L N 0.347 121.569 121.223 -0.002 0.000 2.209 141 L HA 0.325 4.808 4.340 0.238 0.000 0.207 141 L C 1.293 178.164 176.870 0.003 0.000 1.094 141 L CA 2.243 57.082 54.840 -0.000 0.000 0.790 141 L CB -0.261 41.798 42.059 -0.001 0.000 0.932 141 L HN 0.774 nan 8.230 nan 0.000 0.447 142 S N -2.979 112.723 115.700 0.004 0.000 2.651 142 S HA 0.299 4.912 4.470 0.238 0.000 0.279 142 S C 0.065 174.667 174.600 0.003 0.000 1.148 142 S CA -0.807 57.398 58.200 0.008 0.000 0.837 142 S CB 1.543 64.753 63.200 0.017 0.000 1.138 142 S HN 0.085 nan 8.310 nan 0.000 0.478 143 D N 0.294 120.695 120.400 0.001 0.000 2.216 143 D HA 0.274 5.057 4.640 0.238 0.000 0.208 143 D C 0.385 176.686 176.300 0.002 0.000 0.960 143 D CA 1.066 55.060 54.000 -0.009 0.000 0.861 143 D CB 0.075 40.857 40.800 -0.030 0.000 0.985 143 D HN 0.417 nan 8.370 nan 0.000 0.493 144 L N 0.277 121.511 121.223 0.019 0.000 2.359 144 L HA 0.514 4.997 4.340 0.238 0.000 0.256 144 L C -0.496 176.403 176.870 0.049 0.000 1.026 144 L CA -1.095 53.768 54.840 0.039 0.000 0.828 144 L CB 2.815 44.915 42.059 0.069 0.000 1.406 144 L HN -0.147 nan 8.230 nan 0.000 0.413 145 I N -1.604 118.995 120.570 0.047 0.000 2.892 145 I HA 0.755 5.068 4.170 0.238 0.000 0.306 145 I C -1.251 174.891 176.117 0.043 0.000 1.078 145 I CA -1.040 60.289 61.300 0.048 0.000 1.032 145 I CB 2.397 40.418 38.000 0.035 0.000 1.229 145 I HN 0.190 nan 8.210 nan 0.000 0.435 146 V N 3.185 123.134 119.914 0.058 0.000 2.376 146 V HA 0.558 4.821 4.120 0.238 0.000 0.287 146 V C -0.952 175.204 176.094 0.103 0.000 1.015 146 V CA 0.093 62.409 62.300 0.028 0.000 0.834 146 V CB 1.141 32.985 31.823 0.034 0.000 1.001 146 V HN 0.855 nan 8.190 nan 0.000 0.428 147 D N 3.005 123.432 120.400 0.044 0.000 2.643 147 D HA 0.522 5.305 4.640 0.238 0.000 0.283 147 D C -0.889 175.419 176.300 0.014 0.000 1.242 147 D CA -0.489 53.590 54.000 0.131 0.000 0.863 147 D CB 2.144 43.010 40.800 0.110 0.000 1.382 147 D HN 0.324 nan 8.370 nan 0.000 0.444 148 I N 0.609 121.222 120.570 0.072 0.000 2.440 148 I HA 0.387 4.700 4.170 0.238 0.000 0.294 148 I C 0.450 176.570 176.117 0.004 0.000 0.995 148 I CA -0.136 61.155 61.300 -0.014 0.000 1.306 148 I CB 1.775 39.798 38.000 0.037 0.000 1.407 148 I HN 0.135 nan 8.210 nan 0.000 0.501 149 T N 3.592 118.131 114.554 -0.025 0.000 2.916 149 T HA 0.342 4.835 4.350 0.238 0.000 0.305 149 T C 0.164 174.855 174.700 -0.014 0.000 1.119 149 T CA -0.421 61.671 62.100 -0.013 0.000 1.008 149 T CB 1.707 70.562 68.868 -0.021 0.000 1.129 149 T HN 0.731 nan 8.240 nan 0.000 0.480 150 E N 0.895 121.092 120.200 -0.004 0.000 2.288 150 E HA 0.081 4.574 4.350 0.238 0.000 0.200 150 E C 1.379 177.978 176.600 -0.003 0.000 0.880 150 E CA 0.730 57.128 56.400 -0.002 0.000 0.971 150 E CB 0.486 30.188 29.700 0.004 0.000 0.954 150 E HN 0.779 nan 8.360 nan 0.000 0.489 151 T N -3.506 111.047 114.554 -0.001 0.000 2.975 151 T HA 0.337 4.830 4.350 0.238 0.000 0.257 151 T C 1.425 176.124 174.700 -0.002 0.000 1.003 151 T CA 0.519 62.618 62.100 -0.001 0.000 0.932 151 T CB 1.171 70.040 68.868 0.001 0.000 1.087 151 T HN 0.276 nan 8.240 nan 0.000 0.512 152 G N 2.133 110.932 108.800 -0.003 0.000 2.176 152 G HA2 -0.333 3.770 3.960 0.238 0.000 0.253 152 G HA3 -0.333 3.770 3.960 0.238 0.000 0.253 152 G C 0.903 175.803 174.900 0.000 0.000 0.979 152 G CA 0.585 45.684 45.100 -0.003 0.000 0.641 152 G HN 0.668 nan 8.290 nan 0.000 0.530 153 R N 0.298 120.799 120.500 0.002 0.000 2.082 153 R HA -0.107 4.376 4.340 0.238 0.000 0.234 153 R C 2.530 178.833 176.300 0.004 0.000 1.136 153 R CA 2.539 58.641 56.100 0.003 0.000 0.935 153 R CB -0.886 29.416 30.300 0.003 0.000 0.842 153 R HN 0.373 nan 8.270 nan 0.000 0.430 154 T N 2.205 116.762 114.554 0.005 0.000 2.720 154 T HA -0.143 4.350 4.350 0.238 0.000 0.268 154 T C 1.941 176.645 174.700 0.006 0.000 1.037 154 T CA 1.640 63.744 62.100 0.006 0.000 1.144 154 T CB -0.224 68.650 68.868 0.010 0.000 0.864 154 T HN 0.193 nan 8.240 nan 0.000 0.444 155 L N 0.447 121.673 121.223 0.005 0.000 1.994 155 L HA -0.109 4.374 4.340 0.238 0.000 0.208 155 L C 2.918 179.790 176.870 0.004 0.000 1.071 155 L CA 1.227 56.069 54.840 0.004 0.000 0.745 155 L CB -0.580 41.480 42.059 0.001 0.000 0.892 155 L HN 0.075 nan 8.230 nan 0.000 0.431 156 K N 0.870 121.271 120.400 0.003 0.000 2.044 156 K HA -0.243 4.220 4.320 0.238 0.000 0.210 156 K C 1.898 178.500 176.600 0.003 0.000 1.049 156 K CA 2.219 58.508 56.287 0.003 0.000 0.927 156 K CB -0.268 32.233 32.500 0.003 0.000 0.713 156 K HN 0.590 nan 8.250 nan 0.000 0.443 157 E N -0.701 119.501 120.200 0.003 0.000 2.418 157 E HA -0.088 4.405 4.350 0.238 0.000 0.197 157 E C 0.686 177.288 176.600 0.003 0.000 1.026 157 E CA 0.648 57.050 56.400 0.003 0.000 0.862 157 E CB -0.040 29.662 29.700 0.003 0.000 0.799 157 E HN 0.195 nan 8.360 nan 0.000 0.518 158 N N 0.933 119.635 118.700 0.004 0.000 2.214 158 N HA 0.070 4.953 4.740 0.238 0.000 0.214 158 N C -0.631 174.881 175.510 0.004 0.000 1.132 158 N CA 0.134 53.186 53.050 0.003 0.000 0.856 158 N CB 0.293 38.782 38.487 0.004 0.000 1.020 158 N HN 0.245 nan 8.380 nan 0.000 0.509 159 N N 0.341 119.043 118.700 0.004 0.000 2.741 159 N HA -0.164 4.719 4.740 0.238 0.000 0.250 159 N C -0.993 174.520 175.510 0.005 0.000 1.115 159 N CA 0.257 53.310 53.050 0.004 0.000 0.724 159 N CB -1.077 37.412 38.487 0.003 0.000 1.090 159 N HN 0.256 nan 8.380 nan 0.000 0.558 160 L N 0.704 121.930 121.223 0.005 0.000 2.325 160 L HA 0.370 4.853 4.340 0.238 0.000 0.279 160 L C 0.646 177.520 176.870 0.007 0.000 1.054 160 L CA -0.379 54.465 54.840 0.007 0.000 0.804 160 L CB 1.347 43.410 42.059 0.007 0.000 1.200 160 L HN 0.185 nan 8.230 nan 0.000 0.436 161 E N 2.953 123.158 120.200 0.009 0.000 2.212 161 E HA 0.429 4.922 4.350 0.238 0.000 0.270 161 E C -0.979 175.627 176.600 0.010 0.000 0.956 161 E CA -0.820 55.586 56.400 0.010 0.000 0.825 161 E CB 1.760 31.468 29.700 0.014 0.000 1.167 161 E HN 0.483 nan 8.360 nan 0.000 0.400 162 I N 5.320 125.893 120.570 0.006 0.000 2.363 162 I HA 0.013 4.326 4.170 0.238 0.000 0.292 162 I C 0.844 176.970 176.117 0.015 0.000 1.075 162 I CA -0.025 61.276 61.300 0.000 0.000 1.333 162 I CB 0.553 38.547 38.000 -0.010 0.000 1.415 162 I HN 0.626 nan 8.210 nan 0.000 0.502 163 L N 4.411 125.650 121.223 0.026 0.000 2.375 163 L HA 0.245 4.728 4.340 0.238 0.000 0.215 163 L C 0.158 177.068 176.870 0.067 0.000 1.108 163 L CA 0.538 55.414 54.840 0.060 0.000 0.830 163 L CB -0.170 41.950 42.059 0.101 0.000 0.959 163 L HN 0.597 nan 8.230 nan 0.000 0.457 164 D N -0.824 119.588 120.400 0.020 0.000 2.706 164 D HA 0.147 4.930 4.640 0.238 0.000 0.227 164 D C -1.244 175.014 176.300 -0.069 0.000 1.233 164 D CA -0.429 53.578 54.000 0.011 0.000 0.768 164 D CB 1.716 42.559 40.800 0.072 0.000 1.490 164 D HN -0.141 nan 8.370 nan 0.000 0.458 165 E N 3.156 123.329 120.200 -0.045 0.000 2.115 165 E HA 0.292 4.785 4.350 0.238 0.000 0.282 165 E C 0.792 177.336 176.600 -0.093 0.000 0.987 165 E CA -0.280 56.072 56.400 -0.080 0.000 0.797 165 E CB 1.719 31.400 29.700 -0.031 0.000 1.086 165 E HN 0.479 nan 8.360 nan 0.000 0.397 166 I N 2.546 122.988 120.570 -0.214 0.000 2.494 166 I HA -0.001 4.312 4.170 0.238 0.000 0.250 166 I C 0.440 176.570 176.117 0.021 0.000 1.112 166 I CA 0.748 61.950 61.300 -0.162 0.000 1.438 166 I CB 0.203 37.984 38.000 -0.365 0.000 1.111 166 I HN 0.375 nan 8.210 nan 0.000 0.431 167 F N -2.295 117.629 119.950 -0.043 0.000 2.725 167 F HA 0.558 5.232 4.527 0.246 0.000 0.309 167 F C -1.239 174.548 175.800 -0.022 0.000 1.132 167 F CA -1.459 56.530 58.000 -0.018 0.000 0.957 167 F CB 0.280 39.274 39.000 -0.010 0.000 1.286 167 F HN -0.481 nan 8.300 nan 0.000 0.440 168 V N 3.069 123.150 119.914 0.278 0.000 2.607 168 V HA 0.398 4.661 4.120 0.238 0.000 0.289 168 V C 0.155 176.410 176.094 0.268 0.000 1.053 168 V CA -0.424 61.980 62.300 0.173 0.000 0.996 168 V CB 1.470 33.370 31.823 0.127 0.000 0.995 168 V HN 0.656 nan 8.190 nan 0.000 0.476 169 I N 5.892 126.563 120.570 0.168 0.000 2.354 169 I HA 0.551 4.865 4.170 0.238 0.000 0.292 169 I C 0.343 176.498 176.117 0.063 0.000 0.989 169 I CA -0.243 61.160 61.300 0.172 0.000 1.188 169 I CB 1.039 39.115 38.000 0.126 0.000 1.342 169 I HN 0.607 nan 8.210 nan 0.000 0.457 170 R N 2.991 123.497 120.500 0.011 0.000 2.922 170 R HA 0.619 5.102 4.340 0.238 0.000 0.256 170 R C -0.888 175.320 176.300 -0.153 0.000 1.138 170 R CA -1.012 55.006 56.100 -0.137 0.000 0.995 170 R CB 1.569 31.649 30.300 -0.367 0.000 1.226 170 R HN 0.380 nan 8.270 nan 0.000 0.481 171 T N 1.489 115.930 114.554 -0.188 0.000 2.889 171 T HA 0.307 4.800 4.350 0.238 0.000 0.291 171 T C -0.454 174.073 174.700 -0.288 0.000 0.995 171 T CA -0.276 61.776 62.100 -0.080 0.000 1.092 171 T CB 0.381 69.276 68.868 0.045 0.000 0.954 171 T HN 0.297 nan 8.240 nan 0.000 0.506 172 H N 0.175 119.227 119.070 -0.031 0.000 2.690 172 H HA 0.547 5.232 4.556 0.216 0.000 0.368 172 H C -0.874 174.398 175.328 -0.094 0.000 1.150 172 H CA -0.635 55.345 56.048 -0.114 0.000 1.174 172 H CB 2.226 31.909 29.762 -0.132 0.000 1.684 172 H HN 0.373 nan 8.280 nan 0.000 0.538 173 V N 3.397 123.222 119.914 -0.148 0.000 2.427 173 V HA 0.447 4.710 4.120 0.238 0.000 0.286 173 V C -0.496 175.406 176.094 -0.321 0.000 1.034 173 V CA -0.448 61.618 62.300 -0.390 0.000 0.893 173 V CB 0.998 32.476 31.823 -0.574 0.000 0.982 173 V HN 0.533 nan 8.190 nan 0.000 0.452 174 V N 4.706 124.418 119.914 -0.337 0.000 2.735 174 V HA 0.832 5.095 4.120 0.238 0.000 0.310 174 V C -0.698 175.288 176.094 -0.180 0.000 1.061 174 V CA -0.663 61.521 62.300 -0.193 0.000 0.913 174 V CB 1.554 33.297 31.823 -0.134 0.000 1.005 174 V HN 0.634 nan 8.190 nan 0.000 0.428 175 V N 2.663 122.526 119.914 -0.086 0.000 2.604 175 V HA 0.477 4.740 4.120 0.238 0.000 0.305 175 V C -0.064 176.031 176.094 0.003 0.000 1.043 175 V CA -0.598 61.662 62.300 -0.067 0.000 0.888 175 V CB 1.914 33.695 31.823 -0.070 0.000 0.995 175 V HN 1.051 nan 8.190 nan 0.000 0.429 176 N N 6.844 125.543 118.700 -0.003 0.000 2.452 176 N HA 0.149 5.032 4.740 0.238 0.000 0.266 176 N C -1.301 174.254 175.510 0.074 0.000 1.209 176 N CA -1.541 51.529 53.050 0.033 0.000 0.929 176 N CB 1.392 39.897 38.487 0.031 0.000 1.063 176 N HN 0.285 nan 8.380 nan 0.000 0.472 177 P HA -0.168 nan 4.420 nan 0.000 0.216 177 P C 1.296 178.666 177.300 0.117 0.000 1.150 177 P CA 0.862 64.035 63.100 0.122 0.000 0.843 177 P CB 0.277 32.014 31.700 0.062 0.000 0.787 178 V N 0.182 120.140 119.914 0.073 0.000 2.427 178 V HA -0.179 4.084 4.120 0.238 0.000 0.248 178 V C 2.602 178.740 176.094 0.074 0.000 1.051 178 V CA 2.194 64.531 62.300 0.062 0.000 1.048 178 V CB -1.497 30.348 31.823 0.037 0.000 0.666 178 V HN 0.162 nan 8.190 nan 0.000 0.456 179 S N -1.334 114.404 115.700 0.063 0.000 2.399 179 S HA -0.185 4.428 4.470 0.238 0.000 0.231 179 S C 1.869 176.505 174.600 0.059 0.000 1.022 179 S CA 1.254 59.474 58.200 0.034 0.000 0.983 179 S CB -0.402 62.789 63.200 -0.016 0.000 0.803 179 S HN 0.609 nan 8.310 nan 0.000 0.480 180 Y N 1.967 122.276 120.300 0.016 0.000 2.421 180 Y HA 0.026 4.697 4.550 0.201 0.000 0.292 180 Y C 2.338 178.249 175.900 0.018 0.000 1.136 180 Y CA 0.648 58.760 58.100 0.020 0.000 1.255 180 Y CB -0.215 38.255 38.460 0.017 0.000 0.991 180 Y HN 0.170 nan 8.280 nan 0.000 0.552 181 R N -0.586 120.025 120.500 0.186 0.000 2.048 181 R HA -0.082 4.401 4.340 0.238 0.000 0.221 181 R C 2.313 178.663 176.300 0.083 0.000 1.174 181 R CA 1.859 58.023 56.100 0.106 0.000 0.971 181 R CB -0.684 29.657 30.300 0.068 0.000 0.863 181 R HN 0.283 nan 8.270 nan 0.000 0.439 182 T N -0.799 113.794 114.554 0.065 0.000 2.788 182 T HA -0.067 4.426 4.350 0.238 0.000 0.268 182 T C 1.127 175.852 174.700 0.041 0.000 1.044 182 T CA 1.274 63.401 62.100 0.045 0.000 1.139 182 T CB -0.072 68.817 68.868 0.034 0.000 0.867 182 T HN 0.284 nan 8.240 nan 0.000 0.454 183 K N 0.264 120.689 120.400 0.041 0.000 2.896 183 K HA 0.392 4.855 4.320 0.238 0.000 0.210 183 K C 1.497 178.121 176.600 0.040 0.000 1.116 183 K CA -0.413 55.889 56.287 0.025 0.000 1.050 183 K CB 0.635 33.131 32.500 -0.006 0.000 0.812 183 K HN 0.166 nan 8.250 nan 0.000 0.462 184 R N 2.103 122.655 120.500 0.086 0.000 2.154 184 R HA -0.242 4.241 4.340 0.238 0.000 0.236 184 R C 1.520 177.888 176.300 0.114 0.000 1.121 184 R CA 2.235 58.421 56.100 0.144 0.000 0.915 184 R CB 0.062 30.451 30.300 0.148 0.000 0.856 184 R HN 0.276 nan 8.270 nan 0.000 0.431 185 E N -0.498 119.751 120.200 0.082 0.000 2.110 185 E HA -0.236 4.257 4.350 0.238 0.000 0.193 185 E C 2.014 178.652 176.600 0.063 0.000 0.988 185 E CA 1.305 57.748 56.400 0.073 0.000 0.804 185 E CB -0.074 29.659 29.700 0.054 0.000 0.745 185 E HN 0.504 nan 8.360 nan 0.000 0.458 186 E N 0.631 120.859 120.200 0.046 0.000 2.077 186 E HA -0.179 4.314 4.350 0.238 0.000 0.193 186 E C 2.091 178.725 176.600 0.057 0.000 0.989 186 E CA 1.087 57.513 56.400 0.043 0.000 0.800 186 E CB 0.180 29.888 29.700 0.013 0.000 0.746 186 E HN 0.026 nan 8.360 nan 0.000 0.452 187 V N 0.467 120.388 119.914 0.011 0.000 2.261 187 V HA -0.252 4.011 4.120 0.238 0.000 0.246 187 V C 2.465 178.582 176.094 0.038 0.000 1.047 187 V CA 1.540 63.820 62.300 -0.033 0.000 1.015 187 V CB -0.375 31.297 31.823 -0.252 0.000 0.642 187 V HN 0.222 nan 8.190 nan 0.000 0.446 188 V N -0.056 119.893 119.914 0.058 0.000 2.282 188 V HA -0.300 3.963 4.120 0.238 0.000 0.249 188 V C 2.591 178.747 176.094 0.104 0.000 1.057 188 V CA 2.557 64.933 62.300 0.126 0.000 1.032 188 V CB -0.747 31.177 31.823 0.170 0.000 0.645 188 V HN 0.560 nan 8.190 nan 0.000 0.447 189 S N -0.663 115.095 115.700 0.098 0.000 2.355 189 S HA -0.170 4.443 4.470 0.238 0.000 0.222 189 S C 1.757 176.414 174.600 0.095 0.000 1.031 189 S CA 1.790 60.038 58.200 0.080 0.000 0.993 189 S CB -0.449 62.797 63.200 0.077 0.000 0.859 189 S HN 0.621 nan 8.310 nan 0.000 0.453 190 F N 2.449 122.406 119.950 0.012 0.000 2.134 190 F HA -0.040 4.628 4.527 0.236 0.000 0.299 190 F C 1.745 177.578 175.800 0.055 0.000 1.097 190 F CA 1.206 59.221 58.000 0.024 0.000 1.264 190 F CB -0.368 38.643 39.000 0.018 0.000 1.001 190 F HN 0.084 nan 8.300 nan 0.000 0.479 191 L N 0.006 121.272 121.223 0.072 0.000 2.131 191 L HA -0.183 4.300 4.340 0.238 0.000 0.210 191 L C 2.351 179.185 176.870 -0.061 0.000 1.092 191 L CA 1.399 56.282 54.840 0.070 0.000 0.759 191 L CB -0.765 41.427 42.059 0.221 0.000 0.903 191 L HN 0.227 nan 8.230 nan 0.000 0.435 192 E N 0.417 120.574 120.200 -0.071 0.000 2.028 192 E HA -0.214 4.279 4.350 0.238 0.000 0.191 192 E C 2.182 178.669 176.600 -0.189 0.000 0.988 192 E CA 1.116 57.443 56.400 -0.122 0.000 0.799 192 E CB -0.011 29.652 29.700 -0.060 0.000 0.755 192 E HN 0.444 nan 8.360 nan 0.000 0.447 193 K N 0.583 120.870 120.400 -0.187 0.000 2.063 193 K HA -0.183 4.280 4.320 0.238 0.000 0.208 193 K C 2.259 178.699 176.600 -0.266 0.000 1.048 193 K CA 0.955 57.120 56.287 -0.203 0.000 0.928 193 K CB -0.224 32.167 32.500 -0.183 0.000 0.713 193 K HN 0.028 nan 8.250 nan 0.000 0.442 194 L N 1.660 122.653 121.223 -0.383 0.000 2.056 194 L HA -0.190 4.293 4.340 0.238 0.000 0.207 194 L C 2.515 179.220 176.870 -0.275 0.000 1.078 194 L CA 1.667 56.321 54.840 -0.310 0.000 0.749 194 L CB -0.441 41.414 42.059 -0.340 0.000 0.901 194 L HN 0.186 nan 8.230 nan 0.000 0.433 195 Q N -0.662 118.832 119.800 -0.510 0.000 2.084 195 Q HA -0.252 4.231 4.340 0.238 0.000 0.202 195 Q C 2.107 177.853 176.000 -0.423 0.000 0.978 195 Q CA 1.968 57.250 55.803 -0.869 0.000 0.844 195 Q CB -0.102 27.839 28.738 -1.328 0.000 0.898 195 Q HN 0.632 nan 8.270 nan 0.000 0.426 196 E N -0.662 119.363 120.200 -0.291 0.000 2.049 196 E HA -0.213 4.280 4.350 0.238 0.000 0.198 196 E C 2.051 178.586 176.600 -0.108 0.000 1.007 196 E CA 1.707 58.005 56.400 -0.170 0.000 0.809 196 E CB 0.000 29.616 29.700 -0.140 0.000 0.749 196 E HN 0.220 nan 8.360 nan 0.000 0.450 197 V N 1.363 121.209 119.914 -0.113 0.000 2.261 197 V HA -0.276 3.987 4.120 0.238 0.000 0.246 197 V C 2.299 178.378 176.094 -0.025 0.000 1.047 197 V CA 1.655 63.932 62.300 -0.037 0.000 1.015 197 V CB -0.384 31.417 31.823 -0.036 0.000 0.642 197 V HN 0.285 nan 8.190 nan 0.000 0.446 198 I N -0.279 120.192 120.570 -0.165 0.000 2.226 198 I HA -0.278 4.035 4.170 0.238 0.000 0.245 198 I C 2.577 178.624 176.117 -0.116 0.000 1.100 198 I CA 1.843 62.967 61.300 -0.293 0.000 1.374 198 I CB -0.304 37.424 38.000 -0.454 0.000 1.057 198 I HN 0.390 nan 8.210 nan 0.000 0.413 199 E N 0.271 120.418 120.200 -0.089 0.000 2.038 199 E HA -0.330 4.163 4.350 0.238 0.000 0.195 199 E C 2.160 178.772 176.600 0.020 0.000 1.000 199 E CA 1.702 58.086 56.400 -0.027 0.000 0.803 199 E CB -0.088 29.582 29.700 -0.049 0.000 0.750 199 E HN 0.464 nan 8.360 nan 0.000 0.448 200 H N -0.022 119.025 119.070 -0.038 0.000 2.353 200 H HA -0.118 4.579 4.556 0.235 0.000 0.300 200 H C 1.724 177.062 175.328 0.016 0.000 1.090 200 H CA 2.148 58.188 56.048 -0.013 0.000 1.327 200 H CB -0.200 29.551 29.762 -0.019 0.000 1.383 200 H HN 0.251 nan 8.280 nan 0.000 0.508 201 D N -0.991 119.433 120.400 0.039 0.000 2.084 201 D HA -0.166 4.617 4.640 0.238 0.000 0.196 201 D C 2.423 178.732 176.300 0.015 0.000 0.985 201 D CA 2.047 56.074 54.000 0.045 0.000 0.826 201 D CB -0.248 40.681 40.800 0.215 0.000 0.978 201 D HN 0.443 nan 8.370 nan 0.000 0.456 202 S N -0.319 115.410 115.700 0.049 0.000 2.368 202 S HA -0.137 4.476 4.470 0.238 0.000 0.224 202 S C 1.787 176.389 174.600 0.004 0.000 1.029 202 S CA 0.981 59.211 58.200 0.050 0.000 0.988 202 S CB -0.472 62.768 63.200 0.067 0.000 0.838 202 S HN 0.238 nan 8.310 nan 0.000 0.462 203 N N 1.475 120.158 118.700 -0.028 0.000 2.251 203 N HA 0.209 5.092 4.740 0.238 0.000 0.181 203 N C 0.826 176.277 175.510 -0.098 0.000 1.019 203 N CA 0.989 54.013 53.050 -0.043 0.000 0.862 203 N CB -0.183 38.285 38.487 -0.031 0.000 0.992 203 N HN 0.673 nan 8.380 nan 0.000 0.429 204 E N 0.000 120.071 120.200 -0.215 0.000 2.725 204 E HA 0.000 4.493 4.350 0.238 0.000 0.291 204 E CA 0.000 56.228 56.400 -0.287 0.000 0.976 204 E CB 0.000 29.472 29.700 -0.379 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440