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 2f0n_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKI MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKLEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.678 176.600 0.130 0.000 0.988 6 K CA 0.000 56.332 56.287 0.074 0.000 0.838 6 K CB 0.000 32.536 32.500 0.060 0.000 1.064 7 L N 3.537 124.851 121.223 0.151 0.000 2.482 7 L HA 0.193 4.544 4.340 0.019 0.000 0.273 7 L C 0.291 177.327 176.870 0.276 0.000 1.228 7 L CA 0.161 55.137 54.840 0.227 0.000 0.827 7 L CB -0.046 42.133 42.059 0.200 0.000 1.099 7 L HN 0.786 nan 8.230 nan 0.000 0.494 8 H N -1.162 117.986 119.070 0.130 0.000 2.865 8 H HA 0.492 5.061 4.556 0.021 0.000 0.362 8 H C -1.428 173.966 175.328 0.109 0.000 1.114 8 H CA -1.198 54.907 56.048 0.095 0.000 1.208 8 H CB 1.184 31.000 29.762 0.090 0.000 1.727 8 H HN 0.346 nan 8.280 nan 0.000 0.534 9 K N 2.394 122.771 120.400 -0.039 0.000 2.185 9 K HA 0.277 4.608 4.320 0.019 0.000 0.271 9 K C -0.564 175.993 176.600 -0.071 0.000 1.013 9 K CA -0.521 55.705 56.287 -0.101 0.000 0.943 9 K CB 1.145 33.552 32.500 -0.154 0.000 0.998 9 K HN 0.646 nan 8.250 nan 0.000 0.468 10 E N 2.306 122.480 120.200 -0.044 0.000 2.288 10 E HA 0.299 4.661 4.350 0.019 0.000 0.268 10 E C -2.562 174.075 176.600 0.063 0.000 0.885 10 E CA -2.389 54.046 56.400 0.058 0.000 0.767 10 E CB 1.877 31.694 29.700 0.195 0.000 1.220 10 E HN 0.330 nan 8.360 nan 0.000 0.427 11 P HA 0.246 nan 4.420 nan 0.000 0.274 11 P C -1.278 176.058 177.300 0.059 0.000 1.231 11 P CA -0.167 62.955 63.100 0.037 0.000 0.790 11 P CB 0.978 32.692 31.700 0.023 0.000 0.951 12 A N 1.303 124.140 122.820 0.028 0.000 2.609 12 A HA 0.731 5.063 4.320 0.019 0.000 0.291 12 A C -1.049 176.536 177.584 0.001 0.000 1.096 12 A CA -0.428 51.628 52.037 0.031 0.000 0.684 12 A CB 1.048 20.033 19.000 -0.025 0.000 1.282 12 A HN 0.409 nan 8.150 nan 0.000 0.412 13 T N 1.251 115.809 114.554 0.008 0.000 2.841 13 T HA 0.512 4.873 4.350 0.019 0.000 0.283 13 T C -0.383 174.315 174.700 -0.002 0.000 1.000 13 T CA -0.394 61.706 62.100 0.001 0.000 0.977 13 T CB 1.240 70.114 68.868 0.009 0.000 0.979 13 T HN 0.797 nan 8.240 nan 0.000 0.446 14 L N 3.446 124.664 121.223 -0.009 0.000 2.485 14 L HA 0.332 4.683 4.340 0.019 0.000 0.275 14 L C 0.431 177.306 176.870 0.008 0.000 1.207 14 L CA 0.603 55.438 54.840 -0.008 0.000 0.855 14 L CB -0.050 42.002 42.059 -0.012 0.000 1.114 14 L HN 0.760 nan 8.230 nan 0.000 0.485 15 I N 1.993 122.573 120.570 0.017 0.000 3.345 15 I HA 0.223 4.404 4.170 0.019 0.000 0.258 15 I C 0.182 176.310 176.117 0.019 0.000 1.134 15 I CA -0.071 61.244 61.300 0.024 0.000 1.457 15 I CB 0.174 38.198 38.000 0.039 0.000 1.425 15 I HN 0.563 nan 8.210 nan 0.000 0.461 16 K N 1.044 121.457 120.400 0.022 0.000 2.570 16 K HA 0.570 4.901 4.320 0.019 0.000 0.256 16 K C -1.395 175.216 176.600 0.019 0.000 0.939 16 K CA -0.535 55.763 56.287 0.018 0.000 0.833 16 K CB 1.847 34.360 32.500 0.021 0.000 1.318 16 K HN 0.079 nan 8.250 nan 0.000 0.433 17 A N 4.308 127.136 122.820 0.013 0.000 2.440 17 A HA 0.356 4.687 4.320 0.019 0.000 0.251 17 A C 0.482 178.078 177.584 0.019 0.000 1.089 17 A CA -0.153 51.893 52.037 0.016 0.000 0.779 17 A CB -0.034 18.972 19.000 0.011 0.000 1.022 17 A HN 0.826 nan 8.150 nan 0.000 0.492 18 I N 0.060 120.644 120.570 0.024 0.000 3.883 18 I HA 0.187 4.369 4.170 0.019 0.000 0.305 18 I C 0.288 176.416 176.117 0.018 0.000 1.247 18 I CA 0.538 61.849 61.300 0.019 0.000 1.350 18 I CB 0.440 38.450 38.000 0.018 0.000 1.194 18 I HN 0.677 nan 8.210 nan 0.000 0.441 19 D N -1.765 118.650 120.400 0.024 0.000 2.792 19 D HA 0.217 4.868 4.640 0.019 0.000 0.335 19 D C 0.658 176.981 176.300 0.039 0.000 1.353 19 D CA 0.204 54.220 54.000 0.027 0.000 0.839 19 D CB 0.670 41.482 40.800 0.020 0.000 1.396 19 D HN -0.075 nan 8.370 nan 0.000 0.479 20 G N -0.055 108.771 108.800 0.043 0.000 2.469 20 G HA2 -0.201 3.770 3.960 0.019 0.000 0.220 20 G HA3 -0.201 3.770 3.960 0.019 0.000 0.220 20 G C 0.728 175.659 174.900 0.051 0.000 1.136 20 G CA 1.788 46.921 45.100 0.055 0.000 0.759 20 G HN 0.561 nan 8.290 nan 0.000 0.562 21 D N -1.440 118.984 120.400 0.039 0.000 2.479 21 D HA 0.151 4.803 4.640 0.019 0.000 0.218 21 D C 0.082 176.405 176.300 0.038 0.000 1.177 21 D CA -0.086 53.937 54.000 0.038 0.000 0.830 21 D CB 0.073 40.892 40.800 0.033 0.000 1.014 21 D HN 0.040 nan 8.370 nan 0.000 0.503 22 T N 0.025 114.602 114.554 0.038 0.000 2.991 22 T HA 0.546 4.907 4.350 0.019 0.000 0.303 22 T C -0.830 173.900 174.700 0.050 0.000 1.015 22 T CA -0.584 61.542 62.100 0.044 0.000 1.007 22 T CB 2.335 71.216 68.868 0.022 0.000 1.034 22 T HN -0.083 nan 8.240 nan 0.000 0.446 23 V N 2.650 122.609 119.914 0.075 0.000 2.789 23 V HA 0.550 4.682 4.120 0.019 0.000 0.311 23 V C -0.222 175.932 176.094 0.101 0.000 1.073 23 V CA -1.142 61.196 62.300 0.063 0.000 0.921 23 V CB 2.291 34.132 31.823 0.031 0.000 1.009 23 V HN 0.711 nan 8.190 nan 0.000 0.426 24 K N 4.046 124.493 120.400 0.078 0.000 2.227 24 K HA 0.745 5.076 4.320 0.019 0.000 0.280 24 K C -0.788 175.863 176.600 0.084 0.000 1.041 24 K CA -0.373 55.975 56.287 0.102 0.000 0.905 24 K CB 1.074 33.618 32.500 0.073 0.000 1.068 24 K HN 0.772 nan 8.250 nan 0.000 0.470 25 I N 0.339 120.982 120.570 0.122 0.000 2.865 25 I HA 0.442 4.623 4.170 0.019 0.000 0.302 25 I C -1.037 175.153 176.117 0.122 0.000 1.140 25 I CA -1.301 60.035 61.300 0.060 0.000 1.021 25 I CB 1.978 39.926 38.000 -0.087 0.000 1.233 25 I HN 0.434 nan 8.210 nan 0.000 0.427 26 M N 5.465 125.119 119.600 0.090 0.000 2.108 26 M HA 0.354 4.846 4.480 0.019 0.000 0.347 26 M C -1.575 174.824 176.300 0.166 0.000 1.326 26 M CA -0.100 55.270 55.300 0.116 0.000 1.126 26 M CB -0.005 32.634 32.600 0.065 0.000 1.606 26 M HN 0.593 nan 8.290 nan 0.000 0.462 27 Y N 5.205 125.563 120.300 0.096 0.000 2.328 27 Y HA 0.380 4.937 4.550 0.011 0.000 0.336 27 Y C -0.059 175.914 175.900 0.121 0.000 0.960 27 Y CA -0.765 57.401 58.100 0.110 0.000 1.134 27 Y CB 0.855 39.451 38.460 0.226 0.000 1.166 27 Y HN 0.761 nan 8.280 nan 0.000 0.464 28 K N 5.004 125.130 120.400 -0.458 0.000 3.156 28 K HA -0.251 4.081 4.320 0.019 0.000 0.266 28 K C 0.895 177.422 176.600 -0.121 0.000 0.966 28 K CA 1.075 57.149 56.287 -0.354 0.000 0.719 28 K CB -1.696 30.513 32.500 -0.485 0.000 1.333 28 K HN 1.368 nan 8.250 nan 0.000 0.468 29 G N -0.129 108.640 108.800 -0.051 0.000 2.234 29 G HA2 -0.348 3.623 3.960 0.019 0.000 0.260 29 G HA3 -0.348 3.623 3.960 0.019 0.000 0.260 29 G C -0.089 174.831 174.900 0.034 0.000 0.987 29 G CA 0.797 45.895 45.100 -0.004 0.000 0.625 29 G HN 0.575 nan 8.290 nan 0.000 0.532 30 Q N 0.141 119.983 119.800 0.071 0.000 2.342 30 Q HA 0.659 5.010 4.340 0.019 0.000 0.267 30 Q C -3.279 172.807 176.000 0.143 0.000 1.038 30 Q CA -2.584 53.279 55.803 0.100 0.000 0.832 30 Q CB 2.792 31.595 28.738 0.109 0.000 1.323 30 Q HN 0.181 nan 8.270 nan 0.000 0.448 31 P HA 0.220 nan 4.420 nan 0.000 0.276 31 P C -0.818 176.575 177.300 0.156 0.000 1.235 31 P CA 0.307 63.482 63.100 0.125 0.000 0.772 31 P CB 0.535 32.286 31.700 0.085 0.000 0.871 32 M N 1.327 121.055 119.600 0.212 0.000 2.433 32 M HA 0.273 4.765 4.480 0.019 0.000 0.290 32 M C -0.457 175.986 176.300 0.238 0.000 1.173 32 M CA -0.463 54.967 55.300 0.216 0.000 0.905 32 M CB 2.624 35.414 32.600 0.317 0.000 1.692 32 M HN 0.066 nan 8.290 nan 0.000 0.462 33 T N 2.349 116.975 114.554 0.121 0.000 2.780 33 T HA 0.543 4.904 4.350 0.019 0.000 0.294 33 T C -0.990 173.745 174.700 0.058 0.000 0.949 33 T CA 0.126 62.292 62.100 0.111 0.000 1.074 33 T CB 0.096 68.989 68.868 0.041 0.000 0.910 33 T HN 0.222 nan 8.240 nan 0.000 0.501 34 F N 2.138 122.083 119.950 -0.009 0.000 2.495 34 F HA 0.593 5.126 4.527 0.011 0.000 0.327 34 F C 0.401 176.184 175.800 -0.029 0.000 1.103 34 F CA -1.287 56.693 58.000 -0.033 0.000 0.949 34 F CB 1.719 40.670 39.000 -0.083 0.000 1.142 34 F HN 0.304 nan 8.300 nan 0.000 0.457 35 R N 3.517 124.063 120.500 0.076 0.000 2.294 35 R HA 0.530 4.881 4.340 0.019 0.000 0.319 35 R C -1.455 174.878 176.300 0.055 0.000 0.984 35 R CA -0.369 55.761 56.100 0.050 0.000 0.861 35 R CB 0.540 30.852 30.300 0.019 0.000 1.104 35 R HN 0.725 nan 8.270 nan 0.000 0.451 36 L N 5.852 127.102 121.223 0.044 0.000 2.418 36 L HA 0.159 4.510 4.340 0.019 0.000 0.274 36 L C 0.303 177.171 176.870 -0.003 0.000 1.135 36 L CA -0.185 54.668 54.840 0.021 0.000 0.870 36 L CB 0.330 42.408 42.059 0.032 0.000 1.154 36 L HN 0.556 nan 8.230 nan 0.000 0.462 37 L N 5.521 126.693 121.223 -0.085 0.000 2.485 37 L HA -0.019 4.332 4.340 0.019 0.000 0.275 37 L C 1.046 177.934 176.870 0.031 0.000 1.207 37 L CA 0.205 54.977 54.840 -0.114 0.000 0.855 37 L CB 0.409 42.174 42.059 -0.489 0.000 1.114 37 L HN 0.698 nan 8.230 nan 0.000 0.485 38 L N 1.737 123.001 121.223 0.067 0.000 5.044 38 L HA -0.176 4.175 4.340 0.019 0.000 0.412 38 L C -0.263 176.653 176.870 0.077 0.000 0.971 38 L CA 0.335 55.234 54.840 0.098 0.000 1.411 38 L CB -1.814 40.357 42.059 0.186 0.000 1.884 38 L HN 0.555 nan 8.230 nan 0.000 0.631 39 V N -3.980 115.974 119.914 0.066 0.000 2.823 39 V HA 0.776 4.907 4.120 0.019 0.000 0.312 39 V C -0.512 175.608 176.094 0.043 0.000 1.072 39 V CA -0.690 61.639 62.300 0.049 0.000 0.937 39 V CB 2.740 34.587 31.823 0.040 0.000 1.013 39 V HN 0.110 nan 8.190 nan 0.000 0.430 40 D N 3.253 123.672 120.400 0.032 0.000 2.425 40 D HA 0.477 5.128 4.640 0.019 0.000 0.240 40 D C -0.081 176.216 176.300 -0.005 0.000 1.080 40 D CA 0.008 54.024 54.000 0.026 0.000 0.836 40 D CB 2.200 43.021 40.800 0.036 0.000 1.125 40 D HN 0.966 nan 8.370 nan 0.000 0.525 41 T N -0.711 113.844 114.554 0.000 0.000 2.928 41 T HA 0.555 4.917 4.350 0.019 0.000 0.284 41 T C -2.581 172.114 174.700 -0.009 0.000 1.008 41 T CA -2.059 60.030 62.100 -0.018 0.000 1.057 41 T CB 1.627 70.495 68.868 -0.001 0.000 1.018 41 T HN -0.038 nan 8.240 nan 0.000 0.493 42 P HA 0.282 nan 4.420 nan 0.000 0.269 42 P C -0.376 176.934 177.300 0.016 0.000 1.209 42 P CA -0.155 62.938 63.100 -0.011 0.000 0.776 42 P CB 0.415 32.116 31.700 0.002 0.000 0.876 43 E N -0.191 120.027 120.200 0.029 0.000 2.249 43 E HA 0.314 4.675 4.350 0.019 0.000 0.263 43 E C 0.700 177.325 176.600 0.041 0.000 0.950 43 E CA -0.534 55.897 56.400 0.052 0.000 0.827 43 E CB 1.063 30.825 29.700 0.103 0.000 1.220 43 E HN 0.430 nan 8.360 nan 0.000 0.411 44 T N -2.063 112.512 114.554 0.036 0.000 3.015 44 T HA 0.037 4.399 4.350 0.019 0.000 0.250 44 T C 0.653 175.371 174.700 0.030 0.000 1.057 44 T CA 0.023 62.137 62.100 0.025 0.000 1.066 44 T CB 0.018 68.895 68.868 0.016 0.000 0.959 44 T HN 0.449 nan 8.240 nan 0.000 0.488 45 K N 1.143 121.565 120.400 0.037 0.000 3.146 45 K HA 0.224 4.556 4.320 0.019 0.000 0.168 45 K C -0.556 176.064 176.600 0.033 0.000 1.075 45 K CA -0.771 55.532 56.287 0.027 0.000 0.843 45 K CB 0.090 32.589 32.500 -0.001 0.000 1.002 45 K HN 0.339 nan 8.250 nan 0.000 0.597 46 H N 2.089 121.144 119.070 -0.025 0.000 2.652 46 H HA 0.123 4.690 4.556 0.019 0.000 0.349 46 H C -1.626 173.685 175.328 -0.028 0.000 1.099 46 H CA -0.986 55.046 56.048 -0.027 0.000 1.417 46 H CB 1.491 31.242 29.762 -0.019 0.000 1.457 46 H HN 0.088 nan 8.280 nan 0.000 0.568 47 P HA -0.240 nan 4.420 nan 0.000 0.219 47 P C 0.842 178.064 177.300 -0.130 0.000 1.158 47 P CA 1.989 64.854 63.100 -0.393 0.000 0.895 47 P CB 0.451 31.839 31.700 -0.520 0.000 0.792 48 K N -1.605 118.843 120.400 0.081 0.000 2.273 48 K HA 0.105 4.436 4.320 0.019 0.000 0.206 48 K C 1.947 178.684 176.600 0.229 0.000 1.072 48 K CA 0.800 57.218 56.287 0.217 0.000 0.953 48 K CB -0.669 31.983 32.500 0.253 0.000 1.043 48 K HN 0.032 nan 8.250 nan 0.000 0.477 49 K N 0.790 121.370 120.400 0.299 0.000 2.243 49 K HA 0.026 4.358 4.320 0.019 0.000 0.201 49 K C 0.999 177.629 176.600 0.050 0.000 1.051 49 K CA 1.479 57.791 56.287 0.042 0.000 0.970 49 K CB 0.128 32.528 32.500 -0.165 0.000 0.755 49 K HN 0.289 nan 8.250 nan 0.000 0.465 50 G N -0.559 108.310 108.800 0.114 0.000 2.848 50 G HA2 -0.244 3.727 3.960 0.019 0.000 0.246 50 G HA3 -0.244 3.727 3.960 0.019 0.000 0.246 50 G C -0.898 174.025 174.900 0.039 0.000 1.374 50 G CA -0.196 44.941 45.100 0.060 0.000 0.982 50 G HN 0.189 nan 8.290 nan 0.000 0.563 51 V N 3.268 123.185 119.914 0.006 0.000 2.217 51 V HA 0.398 4.530 4.120 0.019 0.000 0.264 51 V C 0.512 176.589 176.094 -0.028 0.000 1.107 51 V CA -0.010 62.286 62.300 -0.006 0.000 0.913 51 V CB 0.171 31.988 31.823 -0.010 0.000 1.153 51 V HN 0.591 nan 8.190 nan 0.000 0.469 52 E N 2.374 122.553 120.200 -0.036 0.000 2.391 52 E HA 0.230 4.591 4.350 0.019 0.000 0.255 52 E C 0.100 176.674 176.600 -0.043 0.000 1.187 52 E CA -0.674 55.694 56.400 -0.053 0.000 0.941 52 E CB 1.146 30.802 29.700 -0.074 0.000 1.010 52 E HN 0.393 nan 8.360 nan 0.000 0.458 53 K N 1.031 121.401 120.400 -0.049 0.000 2.379 53 K HA -0.052 4.279 4.320 0.019 0.000 0.284 53 K C -0.907 175.708 176.600 0.025 0.000 1.044 53 K CA 0.146 56.378 56.287 -0.092 0.000 0.974 53 K CB 0.053 32.490 32.500 -0.106 0.000 0.962 53 K HN 0.600 nan 8.250 nan 0.000 0.474 54 Y N 0.444 120.702 120.300 -0.071 0.000 4.936 54 Y HA -0.270 4.291 4.550 0.018 0.000 0.266 54 Y C 1.289 177.152 175.900 -0.062 0.000 0.909 54 Y CA 0.933 58.987 58.100 -0.077 0.000 1.828 54 Y CB -1.913 36.476 38.460 -0.119 0.000 1.283 54 Y HN 0.906 nan 8.280 nan 0.000 0.511 55 G N 0.105 108.935 108.800 0.050 0.000 2.453 55 G HA2 -0.179 3.792 3.960 0.019 0.000 0.215 55 G HA3 -0.179 3.792 3.960 0.019 0.000 0.215 55 G C -0.525 174.394 174.900 0.031 0.000 1.201 55 G CA 1.596 46.714 45.100 0.031 0.000 0.784 55 G HN 0.375 nan 8.290 nan 0.000 0.545 56 P HA -0.036 nan 4.420 nan 0.000 0.216 56 P C 1.452 178.777 177.300 0.041 0.000 1.150 56 P CA 1.356 64.465 63.100 0.015 0.000 0.837 56 P CB 0.059 31.753 31.700 -0.010 0.000 0.786 57 E N -0.512 119.720 120.200 0.053 0.000 2.072 57 E HA -0.089 4.272 4.350 0.019 0.000 0.191 57 E C 2.164 178.836 176.600 0.121 0.000 0.985 57 E CA 1.364 57.822 56.400 0.096 0.000 0.801 57 E CB -1.033 28.749 29.700 0.137 0.000 0.750 57 E HN 0.104 nan 8.360 nan 0.000 0.452 58 A N 0.249 123.124 122.820 0.092 0.000 1.933 58 A HA -0.208 4.124 4.320 0.019 0.000 0.218 58 A C 2.299 179.959 177.584 0.126 0.000 1.175 58 A CA 1.876 53.958 52.037 0.075 0.000 0.628 58 A CB -0.767 18.248 19.000 0.025 0.000 0.814 58 A HN 0.248 nan 8.150 nan 0.000 0.444 59 S N -0.657 115.097 115.700 0.091 0.000 2.383 59 S HA 0.036 4.518 4.470 0.019 0.000 0.227 59 S C 2.116 176.768 174.600 0.086 0.000 1.026 59 S CA 1.377 59.623 58.200 0.077 0.000 0.981 59 S CB -0.388 62.842 63.200 0.048 0.000 0.818 59 S HN 0.769 nan 8.310 nan 0.000 0.472 60 A N 0.177 123.055 122.820 0.096 0.000 1.968 60 A HA 0.093 4.425 4.320 0.019 0.000 0.217 60 A C 1.886 179.529 177.584 0.098 0.000 1.169 60 A CA 1.083 53.166 52.037 0.078 0.000 0.638 60 A CB -0.875 18.166 19.000 0.070 0.000 0.812 60 A HN 0.640 nan 8.150 nan 0.000 0.446 61 F N 1.286 121.242 119.950 0.009 0.000 2.075 61 F HA -0.161 4.378 4.527 0.020 0.000 0.297 61 F C 2.539 178.340 175.800 0.001 0.000 1.113 61 F CA 2.399 60.403 58.000 0.006 0.000 1.218 61 F CB -0.615 38.389 39.000 0.008 0.000 0.984 61 F HN 0.200 nan 8.300 nan 0.000 0.472 62 T N 0.633 115.322 114.554 0.224 0.000 2.720 62 T HA -0.279 4.083 4.350 0.019 0.000 0.268 62 T C 1.979 176.672 174.700 -0.012 0.000 1.037 62 T CA 1.858 64.013 62.100 0.092 0.000 1.144 62 T CB -0.396 68.541 68.868 0.114 0.000 0.864 62 T HN 0.268 nan 8.240 nan 0.000 0.444 63 K N 0.862 121.262 120.400 0.001 0.000 2.032 63 K HA -0.196 4.135 4.320 0.019 0.000 0.209 63 K C 2.347 178.912 176.600 -0.058 0.000 1.048 63 K CA 1.562 57.837 56.287 -0.020 0.000 0.927 63 K CB -0.103 32.396 32.500 -0.002 0.000 0.712 63 K HN -0.006 nan 8.250 nan 0.000 0.441 64 K N 0.914 121.259 120.400 -0.092 0.000 2.063 64 K HA -0.126 4.205 4.320 0.019 0.000 0.208 64 K C 2.093 178.599 176.600 -0.157 0.000 1.048 64 K CA 1.859 58.072 56.287 -0.122 0.000 0.928 64 K CB -0.238 32.167 32.500 -0.159 0.000 0.713 64 K HN 0.284 nan 8.250 nan 0.000 0.442 65 M N -0.134 119.325 119.600 -0.235 0.000 2.132 65 M HA -0.129 4.362 4.480 0.019 0.000 0.263 65 M C 1.756 177.984 176.300 -0.119 0.000 1.065 65 M CA 1.806 56.969 55.300 -0.228 0.000 1.122 65 M CB 0.050 32.454 32.600 -0.328 0.000 1.365 65 M HN 0.069 nan 8.290 nan 0.000 0.411 66 V N -2.483 117.380 119.914 -0.085 0.000 2.719 66 V HA -0.062 4.069 4.120 0.019 0.000 0.252 66 V C 1.639 177.706 176.094 -0.045 0.000 1.065 66 V CA 1.501 63.769 62.300 -0.053 0.000 1.086 66 V CB -1.118 30.681 31.823 -0.040 0.000 0.700 66 V HN 0.493 nan 8.190 nan 0.000 0.467 67 E N 1.424 121.596 120.200 -0.047 0.000 2.106 67 E HA -0.158 4.204 4.350 0.019 0.000 0.192 67 E C 1.602 178.180 176.600 -0.037 0.000 0.984 67 E CA 1.665 58.044 56.400 -0.036 0.000 0.806 67 E CB -0.304 29.377 29.700 -0.033 0.000 0.750 67 E HN 0.774 nan 8.360 nan 0.000 0.458 68 N N 0.335 119.005 118.700 -0.050 0.000 2.398 68 N HA 0.104 4.856 4.740 0.019 0.000 0.188 68 N C -0.186 175.301 175.510 -0.037 0.000 1.122 68 N CA -0.455 52.569 53.050 -0.044 0.000 0.866 68 N CB 0.524 38.976 38.487 -0.057 0.000 0.970 68 N HN 0.001 nan 8.380 nan 0.000 0.462 69 A N 1.050 123.849 122.820 -0.035 0.000 2.388 69 A HA 0.147 4.478 4.320 0.019 0.000 0.257 69 A C 1.041 178.615 177.584 -0.016 0.000 1.095 69 A CA -0.347 51.676 52.037 -0.024 0.000 0.791 69 A CB 0.613 19.600 19.000 -0.021 0.000 1.029 69 A HN 0.176 nan 8.150 nan 0.000 0.489 70 K N 0.970 121.364 120.400 -0.011 0.000 2.116 70 K HA -0.011 4.320 4.320 0.019 0.000 0.203 70 K C -0.030 176.567 176.600 -0.005 0.000 1.052 70 K CA 1.064 57.346 56.287 -0.008 0.000 0.952 70 K CB -0.038 32.458 32.500 -0.006 0.000 0.729 70 K HN 0.574 nan 8.250 nan 0.000 0.446 71 K N 1.005 121.404 120.400 -0.003 0.000 2.426 71 K HA 0.332 4.663 4.320 0.019 0.000 0.254 71 K C -1.540 175.063 176.600 0.005 0.000 0.936 71 K CA -0.621 55.666 56.287 0.000 0.000 0.801 71 K CB 1.941 34.442 32.500 0.001 0.000 1.139 71 K HN -0.158 nan 8.250 nan 0.000 0.424 72 L N 2.470 123.693 121.223 0.000 0.000 2.329 72 L HA 0.433 4.784 4.340 0.019 0.000 0.279 72 L C -0.873 175.998 176.870 0.002 0.000 1.014 72 L CA 0.010 54.849 54.840 -0.001 0.000 0.814 72 L CB 1.584 43.627 42.059 -0.027 0.000 1.257 72 L HN 0.617 nan 8.230 nan 0.000 0.424 73 E N 2.269 122.487 120.200 0.029 0.000 2.343 73 E HA 0.671 5.033 4.350 0.019 0.000 0.270 73 E C -1.475 175.132 176.600 0.011 0.000 0.895 73 E CA -0.938 55.475 56.400 0.021 0.000 0.767 73 E CB 2.707 32.417 29.700 0.016 0.000 1.248 73 E HN 0.386 nan 8.360 nan 0.000 0.440 74 V N -1.186 118.676 119.914 -0.087 0.000 2.628 74 V HA 0.624 4.755 4.120 0.019 0.000 0.306 74 V C -0.510 175.493 176.094 -0.151 0.000 1.045 74 V CA -0.673 61.482 62.300 -0.241 0.000 0.905 74 V CB 1.735 33.162 31.823 -0.661 0.000 0.997 74 V HN 0.788 nan 8.190 nan 0.000 0.436 75 E N 2.913 123.074 120.200 -0.064 0.000 2.279 75 E HA 0.478 4.839 4.350 0.019 0.000 0.252 75 E C -1.566 175.070 176.600 0.061 0.000 0.894 75 E CA -0.624 55.833 56.400 0.095 0.000 0.785 75 E CB 1.168 31.132 29.700 0.440 0.000 1.237 75 E HN 0.665 nan 8.360 nan 0.000 0.418 76 F N 2.003 122.010 119.950 0.096 0.000 2.406 76 F HA 0.155 4.694 4.527 0.019 0.000 0.327 76 F C 1.350 177.226 175.800 0.127 0.000 1.153 76 F CA 0.078 58.123 58.000 0.075 0.000 1.218 76 F CB 0.547 39.580 39.000 0.055 0.000 1.215 76 F HN 0.478 nan 8.300 nan 0.000 0.570 77 D N 0.582 121.151 120.400 0.282 0.000 2.453 77 D HA 0.128 4.779 4.640 0.019 0.000 0.282 77 D C 0.814 177.222 176.300 0.181 0.000 1.222 77 D CA -0.179 53.960 54.000 0.232 0.000 1.079 77 D CB 0.827 41.723 40.800 0.159 0.000 1.128 77 D HN 0.577 nan 8.370 nan 0.000 0.568 78 K N -0.664 119.814 120.400 0.129 0.000 2.393 78 K HA 0.258 4.590 4.320 0.019 0.000 0.193 78 K C 1.033 177.673 176.600 0.067 0.000 1.026 78 K CA -0.327 56.017 56.287 0.096 0.000 1.064 78 K CB 0.567 33.112 32.500 0.075 0.000 0.833 78 K HN 0.205 nan 8.250 nan 0.000 0.521 79 G N 1.818 110.657 108.800 0.065 0.000 2.945 79 G HA2 0.082 4.053 3.960 0.019 0.000 0.156 79 G HA3 0.082 4.053 3.960 0.019 0.000 0.156 79 G C -0.861 174.049 174.900 0.017 0.000 1.375 79 G CA -0.759 44.365 45.100 0.040 0.000 1.039 79 G HN 0.314 nan 8.290 nan 0.000 0.586 80 Q N -0.225 119.577 119.800 0.004 0.000 2.395 80 Q HA 0.262 4.613 4.340 0.019 0.000 0.271 80 Q C 0.162 176.150 176.000 -0.021 0.000 1.026 80 Q CA 0.054 55.842 55.803 -0.025 0.000 0.900 80 Q CB 1.133 29.851 28.738 -0.033 0.000 1.266 80 Q HN 0.464 nan 8.270 nan 0.000 0.430 81 R N 0.563 121.016 120.500 -0.079 0.000 2.397 81 R HA 0.106 4.458 4.340 0.019 0.000 0.241 81 R C 0.088 176.367 176.300 -0.036 0.000 0.914 81 R CA 0.537 56.591 56.100 -0.077 0.000 1.071 81 R CB 0.720 30.723 30.300 -0.496 0.000 1.116 81 R HN 0.866 nan 8.270 nan 0.000 0.524 82 T N -1.046 113.468 114.554 -0.067 0.000 2.903 82 T HA 0.342 4.703 4.350 0.019 0.000 0.299 82 T C -0.760 173.906 174.700 -0.057 0.000 1.093 82 T CA -1.103 60.950 62.100 -0.078 0.000 1.002 82 T CB 2.545 71.357 68.868 -0.092 0.000 1.127 82 T HN -0.004 nan 8.240 nan 0.000 0.488 83 D N 0.273 120.647 120.400 -0.042 0.000 2.564 83 D HA 0.271 4.923 4.640 0.019 0.000 0.273 83 D C 1.293 177.554 176.300 -0.065 0.000 1.192 83 D CA -1.063 52.919 54.000 -0.031 0.000 1.080 83 D CB 0.748 41.568 40.800 0.032 0.000 1.160 83 D HN 0.734 nan 8.370 nan 0.000 0.607 84 K N -1.022 119.296 120.400 -0.137 0.000 2.442 84 K HA -0.137 4.195 4.320 0.019 0.000 0.198 84 K C 0.548 176.941 176.600 -0.345 0.000 1.042 84 K CA 0.935 57.058 56.287 -0.272 0.000 0.958 84 K CB -0.448 31.820 32.500 -0.387 0.000 0.766 84 K HN 0.388 nan 8.250 nan 0.000 0.474 85 Y N 0.590 120.860 120.300 -0.050 0.000 2.468 85 Y HA 0.243 4.804 4.550 0.020 0.000 0.268 85 Y C 1.435 177.306 175.900 -0.049 0.000 1.177 85 Y CA 0.244 58.317 58.100 -0.045 0.000 1.265 85 Y CB 0.869 39.304 38.460 -0.041 0.000 1.103 85 Y HN 0.374 nan 8.280 nan 0.000 0.522 86 G N 0.610 109.433 108.800 0.038 0.000 2.176 86 G HA2 -0.279 3.692 3.960 0.019 0.000 0.253 86 G HA3 -0.279 3.692 3.960 0.019 0.000 0.253 86 G C 0.327 175.207 174.900 -0.032 0.000 0.979 86 G CA -0.418 44.682 45.100 -0.000 0.000 0.641 86 G HN 0.312 nan 8.290 nan 0.000 0.530 87 R N 0.559 121.045 120.500 -0.024 0.000 2.410 87 R HA 0.501 4.852 4.340 0.019 0.000 0.288 87 R C 1.110 177.257 176.300 -0.256 0.000 1.051 87 R CA 0.053 56.081 56.100 -0.120 0.000 1.021 87 R CB 0.867 31.137 30.300 -0.050 0.000 1.032 87 R HN 0.283 nan 8.270 nan 0.000 0.481 88 G N 2.617 111.050 108.800 -0.612 0.000 2.432 88 G HA2 0.204 4.176 3.960 0.019 0.000 0.239 88 G HA3 0.204 4.176 3.960 0.019 0.000 0.239 88 G C -0.291 174.349 174.900 -0.433 0.000 1.291 88 G CA -0.491 44.078 45.100 -0.885 0.000 0.863 88 G HN 0.373 nan 8.290 nan 0.000 0.560 89 L N 1.894 123.070 121.223 -0.078 0.000 2.294 89 L HA 0.673 5.025 4.340 0.019 0.000 0.283 89 L C 0.372 177.253 176.870 0.019 0.000 1.015 89 L CA -0.374 54.467 54.840 0.002 0.000 0.831 89 L CB 1.212 43.283 42.059 0.019 0.000 1.217 89 L HN 0.736 nan 8.230 nan 0.000 0.420 90 A N 2.541 125.318 122.820 -0.072 0.000 2.586 90 A HA 0.718 5.049 4.320 0.019 0.000 0.290 90 A C -1.938 175.463 177.584 -0.305 0.000 1.086 90 A CA -0.557 51.341 52.037 -0.231 0.000 0.665 90 A CB 0.980 19.824 19.000 -0.260 0.000 1.279 90 A HN 0.405 nan 8.150 nan 0.000 0.423 91 Y N 0.799 121.099 120.300 0.001 0.000 2.313 91 Y HA 0.549 5.111 4.550 0.019 0.000 0.332 91 Y C 0.426 176.228 175.900 -0.163 0.000 1.071 91 Y CA -0.593 57.471 58.100 -0.059 0.000 1.169 91 Y CB 0.829 39.324 38.460 0.058 0.000 1.192 91 Y HN 0.336 nan 8.280 nan 0.000 0.487 92 I N 4.313 124.807 120.570 -0.127 0.000 2.404 92 I HA 0.252 4.433 4.170 0.019 0.000 0.293 92 I C -0.896 175.068 176.117 -0.256 0.000 0.992 92 I CA -1.392 59.824 61.300 -0.140 0.000 1.149 92 I CB 1.036 38.964 38.000 -0.120 0.000 1.315 92 I HN 0.545 nan 8.210 nan 0.000 0.446 93 Y N 3.556 123.840 120.300 -0.026 0.000 2.364 93 Y HA 0.638 5.198 4.550 0.017 0.000 0.340 93 Y C 0.364 176.245 175.900 -0.031 0.000 0.975 93 Y CA -0.883 57.207 58.100 -0.017 0.000 1.089 93 Y CB 2.052 40.502 38.460 -0.017 0.000 1.192 93 Y HN 0.623 nan 8.280 nan 0.000 0.454 94 A N 2.466 125.345 122.820 0.100 0.000 2.285 94 A HA 0.506 4.838 4.320 0.019 0.000 0.310 94 A C -0.512 177.101 177.584 0.049 0.000 1.266 94 A CA -0.753 51.308 52.037 0.041 0.000 0.832 94 A CB 0.074 19.069 19.000 -0.008 0.000 1.163 94 A HN 0.896 nan 8.150 nan 0.000 0.499 95 D N 2.171 122.593 120.400 0.038 0.000 2.704 95 D HA -0.217 4.434 4.640 0.019 0.000 0.232 95 D C 1.241 177.568 176.300 0.045 0.000 1.183 95 D CA 2.499 56.515 54.000 0.028 0.000 0.647 95 D CB -1.190 39.617 40.800 0.011 0.000 1.013 95 D HN 1.853 nan 8.370 nan 0.000 0.415 96 G N -0.857 107.987 108.800 0.073 0.000 2.205 96 G HA2 -0.390 3.582 3.960 0.019 0.000 0.261 96 G HA3 -0.390 3.582 3.960 0.019 0.000 0.261 96 G C 0.350 175.358 174.900 0.181 0.000 0.980 96 G CA 0.767 45.913 45.100 0.077 0.000 0.632 96 G HN 0.468 nan 8.290 nan 0.000 0.533 97 K N 0.396 120.901 120.400 0.176 0.000 2.240 97 K HA 0.618 4.950 4.320 0.019 0.000 0.271 97 K C 0.466 177.127 176.600 0.101 0.000 1.018 97 K CA -0.515 55.856 56.287 0.141 0.000 0.874 97 K CB 1.316 33.858 32.500 0.070 0.000 1.098 97 K HN 0.235 nan 8.250 nan 0.000 0.458 98 M N 4.944 124.544 119.600 0.000 0.000 2.251 98 M HA -0.011 4.480 4.480 0.019 0.000 0.346 98 M C 0.517 176.722 176.300 -0.158 0.000 1.499 98 M CA -0.012 55.069 55.300 -0.366 0.000 1.128 98 M CB 0.652 32.965 32.600 -0.479 0.000 1.809 98 M HN 0.519 nan 8.290 nan 0.000 0.464 99 V N 4.851 124.681 119.914 -0.140 0.000 2.392 99 V HA -0.313 3.818 4.120 0.019 0.000 0.249 99 V C 1.616 177.722 176.094 0.021 0.000 1.059 99 V CA 2.210 64.505 62.300 -0.008 0.000 1.051 99 V CB -1.128 30.691 31.823 -0.008 0.000 0.658 99 V HN 0.827 nan 8.190 nan 0.000 0.455 100 N N 0.234 118.918 118.700 -0.027 0.000 2.120 100 N HA -0.180 4.572 4.740 0.019 0.000 0.188 100 N C 1.912 177.420 175.510 -0.003 0.000 1.024 100 N CA 1.403 54.466 53.050 0.021 0.000 0.852 100 N CB -0.364 38.179 38.487 0.094 0.000 1.003 100 N HN 0.498 nan 8.380 nan 0.000 0.424 101 E N 0.867 121.041 120.200 -0.044 0.000 2.072 101 E HA -0.030 4.331 4.350 0.019 0.000 0.190 101 E C 1.796 178.372 176.600 -0.040 0.000 0.982 101 E CA 0.856 57.205 56.400 -0.084 0.000 0.803 101 E CB -0.133 29.489 29.700 -0.128 0.000 0.755 101 E HN 0.302 nan 8.360 nan 0.000 0.453 102 A N 1.405 124.243 122.820 0.031 0.000 1.917 102 A HA -0.183 4.148 4.320 0.019 0.000 0.219 102 A C 2.427 180.002 177.584 -0.014 0.000 1.182 102 A CA 1.416 53.519 52.037 0.111 0.000 0.633 102 A CB -0.782 18.400 19.000 0.303 0.000 0.819 102 A HN 0.301 nan 8.150 nan 0.000 0.448 103 L N -0.801 120.403 121.223 -0.032 0.000 2.046 103 L HA -0.169 4.182 4.340 0.019 0.000 0.208 103 L C 2.529 179.278 176.870 -0.202 0.000 1.077 103 L CA 1.180 55.881 54.840 -0.232 0.000 0.747 103 L CB -0.473 41.533 42.059 -0.088 0.000 0.896 103 L HN 0.258 nan 8.230 nan 0.000 0.432 104 V N -0.476 119.380 119.914 -0.097 0.000 2.358 104 V HA -0.230 3.901 4.120 0.019 0.000 0.246 104 V C 2.634 178.702 176.094 -0.043 0.000 1.047 104 V CA 1.552 63.822 62.300 -0.049 0.000 1.035 104 V CB -0.537 31.267 31.823 -0.032 0.000 0.658 104 V HN 0.387 nan 8.190 nan 0.000 0.452 105 R N 0.718 121.174 120.500 -0.072 0.000 2.096 105 R HA -0.123 4.228 4.340 0.019 0.000 0.235 105 R C 2.014 178.277 176.300 -0.061 0.000 1.127 105 R CA 1.484 57.551 56.100 -0.056 0.000 0.968 105 R CB -0.452 29.822 30.300 -0.042 0.000 0.861 105 R HN 0.461 nan 8.270 nan 0.000 0.440 106 Q N -0.523 119.191 119.800 -0.143 0.000 2.415 106 Q HA 0.178 4.529 4.340 0.019 0.000 0.206 106 Q C 0.557 176.461 176.000 -0.161 0.000 0.946 106 Q CA 0.760 56.453 55.803 -0.182 0.000 0.951 106 Q CB 0.464 28.956 28.738 -0.409 0.000 1.026 106 Q HN 0.597 nan 8.270 nan 0.000 0.510 107 G N 1.328 110.080 108.800 -0.079 0.000 2.198 107 G HA2 -0.263 3.708 3.960 0.019 0.000 0.260 107 G HA3 -0.263 3.708 3.960 0.019 0.000 0.260 107 G C 0.491 175.179 174.900 -0.354 0.000 1.025 107 G CA 0.354 45.388 45.100 -0.110 0.000 0.769 107 G HN 0.428 nan 8.290 nan 0.000 0.507 108 L N -0.645 120.389 121.223 -0.315 0.000 2.728 108 L HA 0.648 5.000 4.340 0.019 0.000 0.238 108 L C 1.075 177.807 176.870 -0.231 0.000 1.143 108 L CA 0.589 55.239 54.840 -0.316 0.000 0.937 108 L CB 0.230 42.083 42.059 -0.343 0.000 1.225 108 L HN 0.618 nan 8.230 nan 0.000 0.507 109 A N -0.282 122.417 122.820 -0.203 0.000 2.604 109 A HA 0.625 4.957 4.320 0.019 0.000 0.295 109 A C -1.201 176.340 177.584 -0.071 0.000 1.067 109 A CA -0.741 51.221 52.037 -0.124 0.000 0.683 109 A CB 1.600 20.560 19.000 -0.067 0.000 1.281 109 A HN -0.078 nan 8.150 nan 0.000 0.407 110 K N 0.573 120.950 120.400 -0.038 0.000 2.123 110 K HA 0.566 4.898 4.320 0.019 0.000 0.248 110 K C -0.614 176.023 176.600 0.063 0.000 0.969 110 K CA -0.743 55.584 56.287 0.066 0.000 0.882 110 K CB 2.087 34.618 32.500 0.053 0.000 1.080 110 K HN 0.422 nan 8.250 nan 0.000 0.441 111 V N 2.627 122.591 119.914 0.082 0.000 2.446 111 V HA 0.031 4.162 4.120 0.019 0.000 0.276 111 V C 0.819 176.938 176.094 0.041 0.000 1.030 111 V CA -0.193 62.136 62.300 0.048 0.000 1.033 111 V CB 0.371 32.212 31.823 0.030 0.000 0.993 111 V HN 0.891 nan 8.190 nan 0.000 0.477 112 A N 5.111 127.954 122.820 0.039 0.000 2.407 112 A HA 0.207 4.539 4.320 0.019 0.000 0.257 112 A C -0.196 177.397 177.584 0.014 0.000 1.131 112 A CA -0.047 52.019 52.037 0.047 0.000 0.803 112 A CB -0.040 18.994 19.000 0.056 0.000 1.083 112 A HN 0.814 nan 8.150 nan 0.000 0.512 113 Y N 0.118 120.348 120.300 -0.117 0.000 2.442 113 Y HA 0.397 4.958 4.550 0.018 0.000 0.330 113 Y C 0.161 175.775 175.900 -0.475 0.000 1.129 113 Y CA 0.260 58.211 58.100 -0.248 0.000 1.365 113 Y CB 0.529 38.847 38.460 -0.236 0.000 1.233 113 Y HN 0.410 nan 8.280 nan 0.000 0.529 114 V N 6.697 126.184 119.914 -0.712 0.000 2.716 114 V HA 0.186 4.318 4.120 0.019 0.000 0.304 114 V C -1.146 174.626 176.094 -0.536 0.000 1.053 114 V CA -0.742 61.283 62.300 -0.458 0.000 0.984 114 V CB 1.162 32.825 31.823 -0.266 0.000 1.021 114 V HN 0.594 nan 8.190 nan 0.000 0.467 115 Y N 2.363 122.694 120.300 0.052 0.000 2.363 115 Y HA 0.421 4.981 4.550 0.018 0.000 0.325 115 Y C 0.495 176.423 175.900 0.047 0.000 0.984 115 Y CA -1.134 57.012 58.100 0.078 0.000 1.248 115 Y CB 1.129 39.649 38.460 0.101 0.000 1.116 115 Y HN 0.485 nan 8.280 nan 0.000 0.470 116 K N 4.020 124.517 120.400 0.162 0.000 2.319 116 K HA 0.151 4.483 4.320 0.019 0.000 0.265 116 K C -1.930 174.735 176.600 0.109 0.000 1.000 116 K CA -1.290 55.059 56.287 0.104 0.000 0.943 116 K CB 0.604 33.144 32.500 0.067 0.000 0.950 116 K HN 0.346 nan 8.250 nan 0.000 0.485 117 P HA 0.105 nan 4.420 nan 0.000 0.254 117 P C -0.720 176.628 177.300 0.081 0.000 1.494 117 P CA -0.103 63.039 63.100 0.070 0.000 0.961 117 P CB 0.084 31.817 31.700 0.055 0.000 1.493 118 N N 1.874 120.635 118.700 0.102 0.000 3.124 118 N HA 0.062 4.813 4.740 0.019 0.000 0.284 118 N C 0.378 175.959 175.510 0.118 0.000 1.209 118 N CA 0.077 53.192 53.050 0.108 0.000 1.149 118 N CB -0.889 37.660 38.487 0.102 0.000 1.434 118 N HN 0.474 nan 8.380 nan 0.000 0.529 119 N N -2.601 116.163 118.700 0.107 0.000 2.217 119 N HA 0.039 4.790 4.740 0.019 0.000 0.239 119 N C 0.356 175.911 175.510 0.075 0.000 1.330 119 N CA -0.302 52.805 53.050 0.096 0.000 0.838 119 N CB 0.257 38.771 38.487 0.046 0.000 1.287 119 N HN -0.195 nan 8.380 nan 0.000 0.498 120 T N 0.281 114.860 114.554 0.041 0.000 2.635 120 T HA -0.180 4.181 4.350 0.019 0.000 0.267 120 T C 0.792 175.421 174.700 -0.118 0.000 1.040 120 T CA 1.350 63.392 62.100 -0.097 0.000 1.156 120 T CB -0.364 68.362 68.868 -0.236 0.000 0.863 120 T HN 0.448 nan 8.240 nan 0.000 0.430 121 H N 0.701 119.779 119.070 0.013 0.000 2.567 121 H HA 0.298 4.865 4.556 0.018 0.000 0.294 121 H C 1.868 177.231 175.328 0.059 0.000 1.050 121 H CA -0.122 55.905 56.048 -0.036 0.000 1.168 121 H CB -0.187 29.412 29.762 -0.272 0.000 1.422 121 H HN 0.569 nan 8.280 nan 0.000 0.562 122 E N 0.907 121.194 120.200 0.145 0.000 2.058 122 E HA -0.179 4.182 4.350 0.019 0.000 0.194 122 E C 1.697 178.340 176.600 0.072 0.000 0.997 122 E CA 0.825 57.283 56.400 0.096 0.000 0.801 122 E CB 0.368 30.094 29.700 0.044 0.000 0.746 122 E HN 0.355 nan 8.360 nan 0.000 0.450 123 Q N -0.382 119.465 119.800 0.078 0.000 2.084 123 Q HA -0.209 4.142 4.340 0.019 0.000 0.202 123 Q C 2.157 178.209 176.000 0.087 0.000 0.978 123 Q CA 1.662 57.501 55.803 0.061 0.000 0.844 123 Q CB -0.358 28.413 28.738 0.055 0.000 0.898 123 Q HN 0.439 nan 8.270 nan 0.000 0.426 124 H N 0.786 119.867 119.070 0.019 0.000 2.319 124 H HA -0.097 4.470 4.556 0.018 0.000 0.297 124 H C 1.954 177.278 175.328 -0.007 0.000 1.097 124 H CA 1.715 57.763 56.048 0.000 0.000 1.285 124 H CB -0.339 29.418 29.762 -0.008 0.000 1.368 124 H HN 0.126 nan 8.280 nan 0.000 0.495 125 L N -0.428 120.725 121.223 -0.117 0.000 2.072 125 L HA -0.089 4.262 4.340 0.019 0.000 0.205 125 L C 2.795 179.603 176.870 -0.104 0.000 1.079 125 L CA 1.220 55.960 54.840 -0.167 0.000 0.752 125 L CB -0.346 41.692 42.059 -0.035 0.000 0.906 125 L HN 0.237 nan 8.230 nan 0.000 0.436 126 R N 0.180 120.651 120.500 -0.049 0.000 2.120 126 R HA -0.166 4.186 4.340 0.019 0.000 0.234 126 R C 2.284 178.544 176.300 -0.067 0.000 1.123 126 R CA 1.210 57.281 56.100 -0.047 0.000 0.975 126 R CB -0.071 30.209 30.300 -0.033 0.000 0.866 126 R HN 0.311 nan 8.270 nan 0.000 0.446 127 K N -0.292 120.071 120.400 -0.063 0.000 2.057 127 K HA -0.052 4.279 4.320 0.019 0.000 0.207 127 K C 2.127 178.676 176.600 -0.086 0.000 1.049 127 K CA 1.658 57.910 56.287 -0.058 0.000 0.931 127 K CB 0.037 32.529 32.500 -0.013 0.000 0.714 127 K HN 0.014 nan 8.250 nan 0.000 0.440 128 S N 0.872 116.496 115.700 -0.127 0.000 2.402 128 S HA -0.157 4.325 4.470 0.019 0.000 0.229 128 S C 1.863 176.411 174.600 -0.087 0.000 1.021 128 S CA 1.044 59.174 58.200 -0.116 0.000 0.974 128 S CB -0.085 63.017 63.200 -0.163 0.000 0.800 128 S HN 0.351 nan 8.310 nan 0.000 0.484 129 E N 1.351 121.504 120.200 -0.078 0.000 2.072 129 E HA -0.107 4.255 4.350 0.019 0.000 0.191 129 E C 2.125 178.613 176.600 -0.186 0.000 0.985 129 E CA 0.900 57.268 56.400 -0.053 0.000 0.801 129 E CB -0.213 29.485 29.700 -0.004 0.000 0.750 129 E HN 0.480 nan 8.360 nan 0.000 0.452 130 A N 0.745 123.459 122.820 -0.177 0.000 1.933 130 A HA -0.247 4.085 4.320 0.019 0.000 0.218 130 A C 2.104 179.563 177.584 -0.209 0.000 1.175 130 A CA 1.734 53.638 52.037 -0.222 0.000 0.628 130 A CB -0.566 18.343 19.000 -0.151 0.000 0.814 130 A HN 0.289 nan 8.150 nan 0.000 0.444 131 Q N -0.176 119.539 119.800 -0.142 0.000 2.084 131 Q HA -0.012 4.339 4.340 0.019 0.000 0.202 131 Q C 2.037 177.970 176.000 -0.113 0.000 0.978 131 Q CA 2.110 57.848 55.803 -0.108 0.000 0.844 131 Q CB -0.564 28.133 28.738 -0.069 0.000 0.898 131 Q HN 0.553 nan 8.270 nan 0.000 0.426 132 A N 0.427 123.184 122.820 -0.104 0.000 1.969 132 A HA -0.170 4.161 4.320 0.019 0.000 0.218 132 A C 1.838 179.338 177.584 -0.140 0.000 1.169 132 A CA 1.499 53.515 52.037 -0.034 0.000 0.635 132 A CB -0.369 18.694 19.000 0.104 0.000 0.810 132 A HN 0.397 nan 8.150 nan 0.000 0.445 133 K N -0.008 120.081 120.400 -0.519 0.000 2.062 133 K HA -0.142 4.190 4.320 0.019 0.000 0.205 133 K C 2.093 178.509 176.600 -0.308 0.000 1.051 133 K CA 1.513 57.340 56.287 -0.765 0.000 0.941 133 K CB -0.198 31.631 32.500 -1.119 0.000 0.719 133 K HN 0.533 nan 8.250 nan 0.000 0.440 134 K N 2.153 122.410 120.400 -0.238 0.000 2.147 134 K HA -0.160 4.171 4.320 0.019 0.000 0.205 134 K C 1.384 177.937 176.600 -0.078 0.000 1.049 134 K CA 1.567 57.773 56.287 -0.136 0.000 0.936 134 K CB 0.104 32.535 32.500 -0.115 0.000 0.722 134 K HN 0.134 nan 8.250 nan 0.000 0.446 135 E N 0.442 120.605 120.200 -0.062 0.000 2.489 135 E HA 0.019 4.381 4.350 0.019 0.000 0.193 135 E C -0.503 176.104 176.600 0.011 0.000 1.057 135 E CA 0.021 56.410 56.400 -0.019 0.000 0.866 135 E CB 0.237 29.931 29.700 -0.011 0.000 0.916 135 E HN 0.212 nan 8.360 nan 0.000 0.500 136 K N 0.701 121.114 120.400 0.021 0.000 3.071 136 K HA -0.189 4.143 4.320 0.019 0.000 0.265 136 K C -0.634 176.032 176.600 0.111 0.000 1.060 136 K CA 0.167 56.505 56.287 0.086 0.000 0.767 136 K CB -1.554 30.977 32.500 0.051 0.000 1.241 136 K HN 0.216 nan 8.250 nan 0.000 0.486 137 L N 1.089 122.392 121.223 0.133 0.000 2.331 137 L HA 0.141 4.492 4.340 0.019 0.000 0.278 137 L C 1.511 178.350 176.870 -0.050 0.000 1.106 137 L CA -0.330 54.544 54.840 0.058 0.000 0.824 137 L CB 0.636 42.722 42.059 0.045 0.000 1.142 137 L HN 0.338 nan 8.230 nan 0.000 0.443 138 N N 2.014 120.630 118.700 -0.140 0.000 1.482 138 N HA -0.382 4.369 4.740 0.019 0.000 0.143 138 N C 1.279 176.274 175.510 -0.858 0.000 0.494 138 N CA 2.381 55.145 53.050 -0.478 0.000 1.128 138 N CB -0.675 37.464 38.487 -0.579 0.000 1.360 138 N HN 0.621 nan 8.380 nan 0.000 0.441 139 I N 0.072 119.891 120.570 -1.251 0.000 2.300 139 I HA -0.248 3.933 4.170 0.019 0.000 0.252 139 I C 1.670 177.351 176.117 -0.726 0.000 1.119 139 I CA 1.726 62.390 61.300 -1.060 0.000 1.384 139 I CB -0.306 36.980 38.000 -1.191 0.000 1.062 139 I HN 0.424 nan 8.210 nan 0.000 0.426 140 W N 0.530 121.695 121.300 -0.225 0.000 3.353 140 W HA 0.087 4.759 4.660 0.020 0.000 0.304 140 W C 1.584 178.056 176.519 -0.080 0.000 1.273 140 W CA -0.456 56.816 57.345 -0.123 0.000 1.773 140 W CB -0.064 29.329 29.460 -0.112 0.000 1.095 140 W HN 0.050 nan 8.180 nan 0.000 0.676 141 S N 0.000 115.740 115.700 0.066 0.000 2.498 141 S HA 0.000 4.481 4.470 0.019 0.000 0.327 141 S CA 0.000 58.252 58.200 0.086 0.000 1.107 141 S CB 0.000 63.248 63.200 0.080 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517