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 3c1f_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPEXXX XXXFNEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALKRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.951 176.870 0.135 0.000 1.165 7 L CA 0.000 54.900 54.840 0.100 0.000 0.813 7 L CB 0.000 42.110 42.059 0.084 0.000 0.961 8 H N -0.010 119.125 119.070 0.109 0.000 2.821 8 H HA 0.685 5.654 4.556 0.688 0.000 0.373 8 H C -1.303 174.070 175.328 0.074 0.000 1.165 8 H CA -1.055 55.036 56.048 0.072 0.000 1.154 8 H CB 1.701 31.504 29.762 0.070 0.000 1.765 8 H HN 0.340 nan 8.280 nan 0.000 0.549 9 K N 1.477 121.945 120.400 0.114 0.000 2.218 9 K HA 0.253 4.984 4.320 0.684 0.000 0.276 9 K C -0.533 176.161 176.600 0.156 0.000 1.022 9 K CA -0.426 55.889 56.287 0.047 0.000 0.946 9 K CB 0.927 33.378 32.500 -0.082 0.000 1.000 9 K HN 0.622 nan 8.250 nan 0.000 0.468 10 E N 3.091 123.369 120.200 0.130 0.000 2.256 10 E HA 0.308 5.068 4.350 0.684 0.000 0.267 10 E C -2.448 174.242 176.600 0.149 0.000 0.892 10 E CA -2.263 54.264 56.400 0.211 0.000 0.775 10 E CB 1.869 31.801 29.700 0.387 0.000 1.207 10 E HN 0.357 nan 8.360 nan 0.000 0.420 11 P HA 0.337 nan 4.420 nan 0.000 0.276 11 P C -1.328 176.047 177.300 0.124 0.000 1.244 11 P CA -0.264 62.887 63.100 0.086 0.000 0.801 11 P CB 1.269 33.002 31.700 0.055 0.000 1.006 12 A N 0.930 123.794 122.820 0.074 0.000 2.610 12 A HA 0.714 5.445 4.320 0.684 0.000 0.291 12 A C -1.079 176.528 177.584 0.039 0.000 1.086 12 A CA -0.432 51.658 52.037 0.087 0.000 0.677 12 A CB 0.985 20.024 19.000 0.065 0.000 1.278 12 A HN 0.420 nan 8.150 nan 0.000 0.414 13 T N 1.159 115.743 114.554 0.051 0.000 2.863 13 T HA 0.502 5.263 4.350 0.684 0.000 0.285 13 T C -0.408 174.314 174.700 0.036 0.000 1.009 13 T CA -0.444 61.675 62.100 0.032 0.000 0.989 13 T CB 1.269 70.156 68.868 0.032 0.000 1.004 13 T HN 0.956 nan 8.240 nan 0.000 0.455 14 L N 3.929 125.164 121.223 0.019 0.000 2.559 14 L HA 0.184 4.935 4.340 0.684 0.000 0.274 14 L C 0.676 177.567 176.870 0.034 0.000 1.205 14 L CA 0.595 55.448 54.840 0.022 0.000 0.907 14 L CB -0.369 41.694 42.059 0.008 0.000 1.153 14 L HN 0.730 nan 8.230 nan 0.000 0.490 15 I N 2.944 123.543 120.570 0.049 0.000 2.512 15 I HA 0.109 4.690 4.170 0.684 0.000 0.247 15 I C 0.695 176.830 176.117 0.031 0.000 1.094 15 I CA 0.329 61.655 61.300 0.043 0.000 1.427 15 I CB -0.096 37.938 38.000 0.057 0.000 1.149 15 I HN 0.548 nan 8.210 nan 0.000 0.438 16 K N 0.983 121.403 120.400 0.034 0.000 2.561 16 K HA 0.505 5.236 4.320 0.684 0.000 0.254 16 K C -1.318 175.296 176.600 0.023 0.000 0.942 16 K CA -0.553 55.746 56.287 0.021 0.000 0.818 16 K CB 2.244 34.754 32.500 0.017 0.000 1.306 16 K HN 0.069 nan 8.250 nan 0.000 0.435 17 A N 4.186 127.014 122.820 0.013 0.000 2.511 17 A HA 0.214 4.945 4.320 0.684 0.000 0.242 17 A C 0.647 178.237 177.584 0.010 0.000 1.069 17 A CA 0.309 52.355 52.037 0.015 0.000 0.763 17 A CB -0.067 18.939 19.000 0.010 0.000 1.001 17 A HN 0.737 nan 8.150 nan 0.000 0.498 18 I N 0.319 120.900 120.570 0.019 0.000 3.578 18 I HA 0.198 4.778 4.170 0.684 0.000 0.238 18 I C 0.694 176.817 176.117 0.009 0.000 1.080 18 I CA 0.511 61.814 61.300 0.005 0.000 1.538 18 I CB 0.011 38.017 38.000 0.009 0.000 1.477 18 I HN 0.849 nan 8.210 nan 0.000 0.464 19 D N -0.511 119.914 120.400 0.041 0.000 2.958 19 D HA 0.157 5.207 4.640 0.684 0.000 0.306 19 D C 1.040 177.399 176.300 0.098 0.000 1.226 19 D CA 0.102 54.150 54.000 0.080 0.000 1.032 19 D CB 0.220 41.073 40.800 0.089 0.000 1.400 19 D HN 0.065 nan 8.370 nan 0.000 0.587 20 G N -0.788 108.083 108.800 0.118 0.000 2.448 20 G HA2 -0.118 4.253 3.960 0.684 0.000 0.219 20 G HA3 -0.118 4.253 3.960 0.684 0.000 0.219 20 G C 0.589 175.550 174.900 0.102 0.000 1.127 20 G CA 1.582 46.754 45.100 0.120 0.000 0.766 20 G HN 0.701 nan 8.290 nan 0.000 0.552 21 D N -1.189 119.261 120.400 0.082 0.000 2.556 21 D HA 0.131 5.182 4.640 0.684 0.000 0.237 21 D C 0.573 176.910 176.300 0.062 0.000 1.296 21 D CA 0.180 54.224 54.000 0.072 0.000 0.807 21 D CB -0.272 40.572 40.800 0.072 0.000 1.084 21 D HN 0.238 nan 8.370 nan 0.000 0.510 22 T N -2.543 112.047 114.554 0.060 0.000 2.900 22 T HA 0.727 5.488 4.350 0.684 0.000 0.295 22 T C -0.889 173.851 174.700 0.067 0.000 1.044 22 T CA -1.032 61.105 62.100 0.062 0.000 0.995 22 T CB 2.337 71.225 68.868 0.035 0.000 1.072 22 T HN 0.083 nan 8.240 nan 0.000 0.473 23 V N 1.086 121.055 119.914 0.091 0.000 2.852 23 V HA 0.655 5.186 4.120 0.684 0.000 0.300 23 V C -1.488 174.686 176.094 0.134 0.000 1.205 23 V CA -0.909 61.442 62.300 0.085 0.000 0.940 23 V CB 2.304 34.163 31.823 0.060 0.000 1.047 23 V HN 1.138 nan 8.190 nan 0.000 0.429 24 K N 5.817 126.279 120.400 0.104 0.000 2.248 24 K HA 0.766 5.496 4.320 0.684 0.000 0.281 24 K C -1.237 175.448 176.600 0.142 0.000 1.054 24 K CA -0.107 56.256 56.287 0.127 0.000 0.903 24 K CB 0.819 33.364 32.500 0.074 0.000 1.077 24 K HN 0.669 nan 8.250 nan 0.000 0.474 25 L N 3.188 124.549 121.223 0.231 0.000 2.333 25 L HA 0.515 5.265 4.340 0.684 0.000 0.263 25 L C -0.432 176.581 176.870 0.237 0.000 1.014 25 L CA -1.243 53.712 54.840 0.192 0.000 0.820 25 L CB 1.889 44.017 42.059 0.114 0.000 1.352 25 L HN 0.457 nan 8.230 nan 0.000 0.421 26 M N 2.298 122.004 119.600 0.176 0.000 2.094 26 M HA 0.248 5.139 4.480 0.684 0.000 0.348 26 M C -1.351 175.099 176.300 0.250 0.000 1.267 26 M CA -0.146 55.260 55.300 0.177 0.000 1.125 26 M CB 0.184 32.844 32.600 0.100 0.000 1.527 26 M HN 0.372 nan 8.290 nan 0.000 0.447 27 Y N 4.069 124.473 120.300 0.173 0.000 2.326 27 Y HA 0.281 5.243 4.550 0.687 0.000 0.331 27 Y C 0.288 176.284 175.900 0.160 0.000 0.962 27 Y CA -0.624 57.592 58.100 0.193 0.000 1.167 27 Y CB 0.862 39.544 38.460 0.370 0.000 1.148 27 Y HN 0.785 nan 8.280 nan 0.000 0.463 28 K N 4.828 124.952 120.400 -0.459 0.000 3.035 28 K HA -0.249 4.482 4.320 0.684 0.000 0.262 28 K C 0.888 177.410 176.600 -0.130 0.000 1.024 28 K CA 1.047 57.119 56.287 -0.358 0.000 0.748 28 K CB -1.593 30.597 32.500 -0.517 0.000 1.247 28 K HN 1.359 nan 8.250 nan 0.000 0.482 29 G N -0.905 107.864 108.800 -0.051 0.000 2.199 29 G HA2 -0.282 4.089 3.960 0.684 0.000 0.254 29 G HA3 -0.282 4.089 3.960 0.684 0.000 0.254 29 G C -0.237 174.680 174.900 0.028 0.000 0.982 29 G CA 0.397 45.494 45.100 -0.006 0.000 0.632 29 G HN 0.251 nan 8.290 nan 0.000 0.529 30 Q N 0.621 120.456 119.800 0.059 0.000 2.342 30 Q HA 0.516 5.266 4.340 0.684 0.000 0.267 30 Q C -2.641 173.440 176.000 0.134 0.000 1.038 30 Q CA -2.272 53.584 55.803 0.088 0.000 0.832 30 Q CB 2.378 31.171 28.738 0.092 0.000 1.323 30 Q HN 0.294 nan 8.270 nan 0.000 0.448 31 P HA 0.211 nan 4.420 nan 0.000 0.276 31 P C -0.829 176.540 177.300 0.116 0.000 1.243 31 P CA -0.039 63.129 63.100 0.113 0.000 0.768 31 P CB 0.598 32.341 31.700 0.072 0.000 0.856 32 M N 2.506 122.202 119.600 0.160 0.000 2.271 32 M HA 0.255 5.146 4.480 0.684 0.000 0.285 32 M C -0.832 175.505 176.300 0.061 0.000 1.059 32 M CA -0.254 55.083 55.300 0.063 0.000 0.940 32 M CB 2.028 34.657 32.600 0.049 0.000 1.636 32 M HN 0.074 nan 8.290 nan 0.000 0.460 33 T N 4.872 119.404 114.554 -0.038 0.000 2.779 33 T HA 0.367 5.128 4.350 0.684 0.000 0.296 33 T C -0.884 173.738 174.700 -0.129 0.000 0.938 33 T CA 0.401 62.500 62.100 -0.002 0.000 1.119 33 T CB -0.176 68.679 68.868 -0.022 0.000 0.891 33 T HN 0.327 nan 8.240 nan 0.000 0.526 34 F N 2.602 122.549 119.950 -0.005 0.000 2.421 34 F HA 0.574 5.518 4.527 0.695 0.000 0.337 34 F C 0.589 176.372 175.800 -0.028 0.000 1.105 34 F CA -1.099 56.885 58.000 -0.027 0.000 1.049 34 F CB 1.341 40.302 39.000 -0.065 0.000 1.139 34 F HN 0.270 nan 8.300 nan 0.000 0.479 35 R N 2.754 123.316 120.500 0.103 0.000 2.393 35 R HA 0.572 5.323 4.340 0.684 0.000 0.310 35 R C -1.642 174.693 176.300 0.059 0.000 0.968 35 R CA -0.651 55.482 56.100 0.054 0.000 0.867 35 R CB 0.676 30.974 30.300 -0.004 0.000 1.124 35 R HN 0.521 nan 8.270 nan 0.000 0.450 36 L N 5.412 126.663 121.223 0.046 0.000 2.361 36 L HA 0.269 5.019 4.340 0.684 0.000 0.278 36 L C -0.069 176.803 176.870 0.003 0.000 1.113 36 L CA 0.177 55.032 54.840 0.024 0.000 0.849 36 L CB 0.516 42.602 42.059 0.046 0.000 1.155 36 L HN 0.624 nan 8.230 nan 0.000 0.452 37 L N 5.924 127.088 121.223 -0.099 0.000 2.540 37 L HA -0.054 4.697 4.340 0.684 0.000 0.276 37 L C 0.989 177.886 176.870 0.046 0.000 1.212 37 L CA 0.099 54.859 54.840 -0.133 0.000 0.893 37 L CB 0.065 41.768 42.059 -0.595 0.000 1.138 37 L HN 0.618 nan 8.230 nan 0.000 0.491 38 L N 2.072 123.369 121.223 0.123 0.000 4.759 38 L HA -0.207 4.543 4.340 0.684 0.000 0.419 38 L C -0.461 176.505 176.870 0.160 0.000 1.093 38 L CA -0.127 54.813 54.840 0.166 0.000 1.037 38 L CB -1.618 40.566 42.059 0.209 0.000 2.095 38 L HN 0.389 nan 8.230 nan 0.000 0.739 39 V N -0.365 119.649 119.914 0.166 0.000 2.628 39 V HA 0.611 5.141 4.120 0.684 0.000 0.306 39 V C -0.436 175.769 176.094 0.184 0.000 1.045 39 V CA -0.254 62.130 62.300 0.140 0.000 0.905 39 V CB 2.348 34.235 31.823 0.107 0.000 0.997 39 V HN 0.155 nan 8.190 nan 0.000 0.436 40 D N 1.984 122.467 120.400 0.139 0.000 2.575 40 D HA 0.500 5.550 4.640 0.684 0.000 0.250 40 D C -0.187 176.156 176.300 0.071 0.000 1.279 40 D CA -0.147 53.943 54.000 0.150 0.000 0.925 40 D CB 1.614 42.509 40.800 0.158 0.000 1.261 40 D HN 0.696 nan 8.370 nan 0.000 0.567 41 T N 1.318 115.913 114.554 0.068 0.000 2.918 41 T HA 0.692 5.453 4.350 0.684 0.000 0.283 41 T C -2.351 172.369 174.700 0.034 0.000 1.001 41 T CA -1.881 60.239 62.100 0.033 0.000 1.041 41 T CB 1.325 70.223 68.868 0.050 0.000 1.028 41 T HN 0.089 nan 8.240 nan 0.000 0.511 42 P HA 0.193 nan 4.420 nan 0.000 0.269 42 P C 0.341 177.665 177.300 0.040 0.000 1.215 42 P CA -0.313 62.797 63.100 0.015 0.000 0.780 42 P CB 0.411 32.114 31.700 0.004 0.000 0.898 51 N N 0.661 119.358 118.700 -0.004 0.000 2.268 51 N HA 0.181 5.331 4.740 0.684 0.000 0.204 51 N C -0.074 175.370 175.510 -0.111 0.000 1.124 51 N CA 0.021 53.017 53.050 -0.090 0.000 0.838 51 N CB 0.051 38.569 38.487 0.052 0.000 0.994 51 N HN 0.419 nan 8.380 nan 0.000 0.489 52 E N 0.027 120.160 120.200 -0.110 0.000 2.504 52 E HA 0.213 4.973 4.350 0.684 0.000 0.253 52 E C -0.557 175.948 176.600 -0.158 0.000 1.151 52 E CA -1.063 55.277 56.400 -0.100 0.000 0.972 52 E CB 0.600 30.269 29.700 -0.051 0.000 1.247 52 E HN -0.063 nan 8.360 nan 0.000 0.519 53 K N 0.665 120.973 120.400 -0.152 0.000 2.416 53 K HA -0.033 4.698 4.320 0.684 0.000 0.283 53 K C -1.102 175.391 176.600 -0.179 0.000 1.037 53 K CA 0.556 56.682 56.287 -0.269 0.000 0.995 53 K CB -0.379 31.966 32.500 -0.260 0.000 0.938 53 K HN 0.580 nan 8.250 nan 0.000 0.475 54 Y N 0.629 120.844 120.300 -0.142 0.000 4.929 54 Y HA -0.294 4.667 4.550 0.686 0.000 0.253 54 Y C 1.442 177.266 175.900 -0.126 0.000 0.946 54 Y CA 1.102 59.123 58.100 -0.132 0.000 1.905 54 Y CB -2.022 36.354 38.460 -0.140 0.000 1.400 54 Y HN 0.780 nan 8.280 nan 0.000 0.531 55 G N 0.130 108.895 108.800 -0.058 0.000 2.446 55 G HA2 -0.184 4.187 3.960 0.684 0.000 0.217 55 G HA3 -0.184 4.187 3.960 0.684 0.000 0.217 55 G C -0.540 174.315 174.900 -0.075 0.000 1.168 55 G CA 1.636 46.694 45.100 -0.071 0.000 0.771 55 G HN 0.412 nan 8.290 nan 0.000 0.551 56 P HA 0.027 nan 4.420 nan 0.000 0.217 56 P C 1.396 178.732 177.300 0.060 0.000 1.151 56 P CA 1.116 64.128 63.100 -0.147 0.000 0.828 56 P CB 0.101 31.598 31.700 -0.338 0.000 0.788 57 E N -0.172 120.054 120.200 0.044 0.000 2.110 57 E HA -0.118 4.642 4.350 0.684 0.000 0.193 57 E C 2.106 178.795 176.600 0.147 0.000 0.988 57 E CA 1.473 57.941 56.400 0.112 0.000 0.804 57 E CB -1.191 28.593 29.700 0.140 0.000 0.745 57 E HN 0.152 nan 8.360 nan 0.000 0.458 58 A N 0.359 123.250 122.820 0.118 0.000 1.873 58 A HA -0.157 4.574 4.320 0.684 0.000 0.215 58 A C 2.338 180.036 177.584 0.190 0.000 1.186 58 A CA 1.711 53.824 52.037 0.127 0.000 0.616 58 A CB -0.682 18.362 19.000 0.075 0.000 0.823 58 A HN 0.211 nan 8.150 nan 0.000 0.442 59 S N 0.246 116.061 115.700 0.191 0.000 2.359 59 S HA -0.126 4.755 4.470 0.684 0.000 0.224 59 S C 2.298 176.999 174.600 0.169 0.000 1.035 59 S CA 1.389 59.707 58.200 0.196 0.000 1.018 59 S CB -0.563 62.806 63.200 0.281 0.000 0.876 59 S HN 0.808 nan 8.310 nan 0.000 0.448 60 A N 0.949 123.877 122.820 0.180 0.000 1.902 60 A HA -0.064 4.667 4.320 0.684 0.000 0.217 60 A C 1.907 179.571 177.584 0.133 0.000 1.181 60 A CA 1.424 53.545 52.037 0.141 0.000 0.623 60 A CB -0.905 18.180 19.000 0.141 0.000 0.818 60 A HN 0.471 nan 8.150 nan 0.000 0.443 61 F N 1.211 121.189 119.950 0.047 0.000 2.069 61 F HA -0.187 4.744 4.527 0.675 0.000 0.298 61 F C 2.587 178.403 175.800 0.027 0.000 1.113 61 F CA 2.458 60.477 58.000 0.033 0.000 1.214 61 F CB -0.597 38.420 39.000 0.028 0.000 0.978 61 F HN 0.209 nan 8.300 nan 0.000 0.474 62 T N 0.430 115.103 114.554 0.199 0.000 2.788 62 T HA -0.227 4.534 4.350 0.684 0.000 0.268 62 T C 2.003 176.694 174.700 -0.015 0.000 1.044 62 T CA 1.622 63.777 62.100 0.091 0.000 1.139 62 T CB -0.323 68.627 68.868 0.137 0.000 0.867 62 T HN 0.249 nan 8.240 nan 0.000 0.454 63 K N 1.136 121.541 120.400 0.007 0.000 2.026 63 K HA -0.130 4.601 4.320 0.684 0.000 0.208 63 K C 2.371 178.942 176.600 -0.048 0.000 1.048 63 K CA 1.495 57.778 56.287 -0.007 0.000 0.929 63 K CB -0.114 32.398 32.500 0.020 0.000 0.713 63 K HN 0.173 nan 8.250 nan 0.000 0.439 64 K N 0.438 120.786 120.400 -0.086 0.000 2.057 64 K HA -0.134 4.596 4.320 0.684 0.000 0.206 64 K C 2.242 178.750 176.600 -0.154 0.000 1.050 64 K CA 1.485 57.703 56.287 -0.115 0.000 0.935 64 K CB -0.079 32.335 32.500 -0.142 0.000 0.715 64 K HN 0.181 nan 8.250 nan 0.000 0.439 65 M N 0.545 120.004 119.600 -0.234 0.000 2.132 65 M HA -0.140 4.751 4.480 0.684 0.000 0.263 65 M C 1.900 178.132 176.300 -0.114 0.000 1.065 65 M CA 1.619 56.784 55.300 -0.224 0.000 1.122 65 M CB 0.117 32.523 32.600 -0.325 0.000 1.365 65 M HN 0.138 nan 8.290 nan 0.000 0.411 66 V N -2.335 117.530 119.914 -0.082 0.000 2.453 66 V HA -0.139 4.391 4.120 0.684 0.000 0.247 66 V C 1.682 177.754 176.094 -0.038 0.000 1.048 66 V CA 1.836 64.108 62.300 -0.047 0.000 1.049 66 V CB -1.274 30.532 31.823 -0.028 0.000 0.672 66 V HN 0.504 nan 8.190 nan 0.000 0.457 67 E N 1.226 121.401 120.200 -0.041 0.000 2.110 67 E HA -0.167 4.593 4.350 0.684 0.000 0.193 67 E C 1.975 178.557 176.600 -0.030 0.000 0.988 67 E CA 1.549 57.932 56.400 -0.030 0.000 0.804 67 E CB -0.201 29.483 29.700 -0.026 0.000 0.745 67 E HN 0.647 nan 8.360 nan 0.000 0.458 68 N N 0.534 119.208 118.700 -0.043 0.000 2.416 68 N HA 0.008 5.159 4.740 0.684 0.000 0.177 68 N C 0.106 175.598 175.510 -0.030 0.000 1.036 68 N CA 0.475 53.502 53.050 -0.038 0.000 0.901 68 N CB -0.082 38.376 38.487 -0.050 0.000 0.976 68 N HN 0.025 nan 8.380 nan 0.000 0.444 69 A N 1.156 123.958 122.820 -0.030 0.000 2.546 69 A HA 0.039 4.770 4.320 0.684 0.000 0.243 69 A C 1.059 178.636 177.584 -0.012 0.000 1.063 69 A CA 0.011 52.036 52.037 -0.019 0.000 0.757 69 A CB 0.314 19.305 19.000 -0.016 0.000 0.991 69 A HN 0.193 nan 8.150 nan 0.000 0.503 70 K N 1.072 121.467 120.400 -0.008 0.000 2.062 70 K HA -0.065 4.665 4.320 0.684 0.000 0.205 70 K C 0.586 177.185 176.600 -0.001 0.000 1.051 70 K CA 1.738 58.022 56.287 -0.005 0.000 0.941 70 K CB -0.061 32.437 32.500 -0.004 0.000 0.719 70 K HN 0.789 nan 8.250 nan 0.000 0.440 71 K N 0.731 121.131 120.400 0.000 0.000 2.426 71 K HA 0.293 5.023 4.320 0.684 0.000 0.254 71 K C -1.065 175.540 176.600 0.009 0.000 0.936 71 K CA -0.620 55.669 56.287 0.004 0.000 0.801 71 K CB 1.346 33.848 32.500 0.003 0.000 1.139 71 K HN -0.229 nan 8.250 nan 0.000 0.424 72 I N 3.235 123.807 120.570 0.004 0.000 2.336 72 I HA 0.277 4.858 4.170 0.684 0.000 0.292 72 I C -0.309 175.807 176.117 -0.002 0.000 0.991 72 I CA -0.482 60.816 61.300 -0.003 0.000 1.227 72 I CB 1.298 39.282 38.000 -0.027 0.000 1.366 72 I HN 0.825 nan 8.210 nan 0.000 0.466 73 E N 4.569 124.781 120.200 0.021 0.000 2.238 73 E HA 0.534 5.294 4.350 0.684 0.000 0.267 73 E C -1.107 175.478 176.600 -0.024 0.000 0.887 73 E CA -0.738 55.672 56.400 0.016 0.000 0.769 73 E CB 3.080 32.796 29.700 0.027 0.000 1.187 73 E HN 0.222 nan 8.360 nan 0.000 0.416 74 V N 2.285 122.113 119.914 -0.143 0.000 2.472 74 V HA 0.231 4.761 4.120 0.684 0.000 0.290 74 V C -0.267 175.675 176.094 -0.253 0.000 1.037 74 V CA -0.290 61.781 62.300 -0.381 0.000 0.908 74 V CB 1.463 32.839 31.823 -0.746 0.000 0.985 74 V HN 0.693 nan 8.190 nan 0.000 0.454 75 E N 4.703 124.780 120.200 -0.204 0.000 2.325 75 E HA 0.378 5.139 4.350 0.684 0.000 0.248 75 E C -1.187 175.368 176.600 -0.075 0.000 0.912 75 E CA -0.533 55.849 56.400 -0.031 0.000 0.782 75 E CB 0.762 30.669 29.700 0.346 0.000 1.264 75 E HN 0.510 nan 8.360 nan 0.000 0.417 76 F N 2.115 122.080 119.950 0.024 0.000 2.506 76 F HA 0.084 5.032 4.527 0.702 0.000 0.351 76 F C 1.468 177.298 175.800 0.051 0.000 1.136 76 F CA 0.084 58.086 58.000 0.004 0.000 1.298 76 F CB 0.492 39.478 39.000 -0.023 0.000 1.145 76 F HN 0.470 nan 8.300 nan 0.000 0.593 77 D N 0.872 121.412 120.400 0.234 0.000 2.469 77 D HA 0.115 5.165 4.640 0.684 0.000 0.278 77 D C 0.911 177.291 176.300 0.134 0.000 1.231 77 D CA -0.175 53.939 54.000 0.190 0.000 1.075 77 D CB 0.797 41.683 40.800 0.143 0.000 1.121 77 D HN 0.272 nan 8.370 nan 0.000 0.571 78 K N -0.490 119.967 120.400 0.095 0.000 2.426 78 K HA 0.181 4.912 4.320 0.684 0.000 0.193 78 K C 0.847 177.472 176.600 0.042 0.000 1.028 78 K CA -0.084 56.242 56.287 0.066 0.000 1.047 78 K CB 0.174 32.708 32.500 0.057 0.000 0.821 78 K HN 0.364 nan 8.250 nan 0.000 0.513 79 G N 0.446 109.270 108.800 0.041 0.000 2.849 79 G HA2 0.063 4.433 3.960 0.684 0.000 0.174 79 G HA3 0.063 4.433 3.960 0.684 0.000 0.174 79 G C -0.708 174.181 174.900 -0.018 0.000 1.370 79 G CA -0.429 44.679 45.100 0.014 0.000 1.040 79 G HN 0.169 nan 8.290 nan 0.000 0.582 80 Q N -0.396 119.379 119.800 -0.041 0.000 2.315 80 Q HA 0.091 4.842 4.340 0.684 0.000 0.289 80 Q C 0.947 176.906 176.000 -0.068 0.000 1.044 80 Q CA 0.350 56.107 55.803 -0.076 0.000 0.920 80 Q CB 0.474 29.149 28.738 -0.105 0.000 1.214 80 Q HN 0.486 nan 8.270 nan 0.000 0.392 81 R N 1.629 122.052 120.500 -0.128 0.000 2.290 81 R HA 0.144 4.894 4.340 0.684 0.000 0.197 81 R C -0.237 176.004 176.300 -0.098 0.000 0.913 81 R CA 0.531 56.529 56.100 -0.169 0.000 1.040 81 R CB 0.856 30.816 30.300 -0.566 0.000 0.992 81 R HN 0.527 nan 8.270 nan 0.000 0.500 82 T N 0.999 115.483 114.554 -0.116 0.000 2.881 82 T HA 0.145 4.905 4.350 0.684 0.000 0.290 82 T C -0.948 173.684 174.700 -0.114 0.000 1.000 82 T CA -1.116 60.915 62.100 -0.116 0.000 0.978 82 T CB 2.091 70.885 68.868 -0.124 0.000 0.997 82 T HN 0.102 nan 8.240 nan 0.000 0.443 83 D N 1.148 121.486 120.400 -0.104 0.000 2.451 83 D HA 0.188 5.238 4.640 0.684 0.000 0.259 83 D C 1.257 177.458 176.300 -0.165 0.000 1.201 83 D CA -0.972 52.952 54.000 -0.126 0.000 1.028 83 D CB 0.765 41.514 40.800 -0.086 0.000 1.095 83 D HN 0.558 nan 8.370 nan 0.000 0.539 84 K N -0.648 119.585 120.400 -0.278 0.000 2.442 84 K HA -0.155 4.575 4.320 0.684 0.000 0.198 84 K C 0.680 177.015 176.600 -0.441 0.000 1.042 84 K CA 0.917 56.977 56.287 -0.378 0.000 0.958 84 K CB -0.523 31.690 32.500 -0.479 0.000 0.766 84 K HN 0.498 nan 8.250 nan 0.000 0.474 85 Y N 0.683 120.938 120.300 -0.075 0.000 2.461 85 Y HA 0.233 5.192 4.550 0.682 0.000 0.277 85 Y C 1.324 177.179 175.900 -0.074 0.000 1.182 85 Y CA 0.044 58.104 58.100 -0.066 0.000 1.276 85 Y CB 0.668 39.090 38.460 -0.064 0.000 1.087 85 Y HN 0.335 nan 8.280 nan 0.000 0.519 86 G N 1.113 109.912 108.800 -0.001 0.000 2.143 86 G HA2 -0.305 4.066 3.960 0.684 0.000 0.248 86 G HA3 -0.305 4.066 3.960 0.684 0.000 0.248 86 G C 0.154 175.012 174.900 -0.070 0.000 0.991 86 G CA -0.366 44.711 45.100 -0.038 0.000 0.689 86 G HN 0.358 nan 8.290 nan 0.000 0.522 87 R N 0.308 120.772 120.500 -0.060 0.000 2.357 87 R HA 0.498 5.249 4.340 0.684 0.000 0.296 87 R C 1.140 177.309 176.300 -0.219 0.000 1.052 87 R CA 0.043 56.064 56.100 -0.132 0.000 0.988 87 R CB 0.937 31.202 30.300 -0.058 0.000 1.025 87 R HN 0.283 nan 8.270 nan 0.000 0.469 88 G N 2.749 111.256 108.800 -0.489 0.000 2.432 88 G HA2 0.209 4.580 3.960 0.684 0.000 0.239 88 G HA3 0.209 4.580 3.960 0.684 0.000 0.239 88 G C -0.316 174.503 174.900 -0.135 0.000 1.291 88 G CA -0.464 44.306 45.100 -0.551 0.000 0.863 88 G HN 0.380 nan 8.290 nan 0.000 0.560 89 L N 1.753 123.046 121.223 0.117 0.000 2.316 89 L HA 0.684 5.435 4.340 0.684 0.000 0.280 89 L C 0.345 177.295 176.870 0.134 0.000 1.006 89 L CA -0.435 54.469 54.840 0.107 0.000 0.836 89 L CB 1.403 43.483 42.059 0.035 0.000 1.221 89 L HN 0.723 nan 8.230 nan 0.000 0.418 90 A N 2.469 125.290 122.820 0.002 0.000 2.609 90 A HA 0.747 5.478 4.320 0.684 0.000 0.291 90 A C -1.888 175.534 177.584 -0.271 0.000 1.096 90 A CA -0.534 51.390 52.037 -0.189 0.000 0.684 90 A CB 1.051 19.863 19.000 -0.314 0.000 1.282 90 A HN 0.424 nan 8.150 nan 0.000 0.412 91 Y N 0.899 121.164 120.300 -0.057 0.000 2.313 91 Y HA 0.539 5.555 4.550 0.777 0.000 0.332 91 Y C 0.362 176.118 175.900 -0.239 0.000 1.071 91 Y CA -0.539 57.488 58.100 -0.121 0.000 1.169 91 Y CB 0.863 39.307 38.460 -0.027 0.000 1.192 91 Y HN 0.331 nan 8.280 nan 0.000 0.487 92 I N 4.192 124.658 120.570 -0.173 0.000 2.404 92 I HA 0.278 4.859 4.170 0.684 0.000 0.293 92 I C -0.872 175.086 176.117 -0.266 0.000 0.992 92 I CA -1.657 59.533 61.300 -0.184 0.000 1.149 92 I CB 0.926 38.831 38.000 -0.158 0.000 1.315 92 I HN 0.547 nan 8.210 nan 0.000 0.446 93 Y N 3.415 123.682 120.300 -0.055 0.000 2.364 93 Y HA 0.662 5.083 4.550 -0.215 0.000 0.340 93 Y C 0.333 176.206 175.900 -0.045 0.000 0.975 93 Y CA -0.937 57.139 58.100 -0.039 0.000 1.089 93 Y CB 2.123 40.560 38.460 -0.039 0.000 1.192 93 Y HN 0.642 nan 8.280 nan 0.000 0.454 94 A N 2.595 125.471 122.820 0.094 0.000 2.293 94 A HA 0.489 5.219 4.320 0.684 0.000 0.312 94 A C -0.555 177.053 177.584 0.040 0.000 1.309 94 A CA -0.711 51.347 52.037 0.035 0.000 0.839 94 A CB 0.014 19.005 19.000 -0.015 0.000 1.155 94 A HN 0.901 nan 8.150 nan 0.000 0.501 95 D N 2.137 122.557 120.400 0.033 0.000 2.697 95 D HA -0.209 4.841 4.640 0.684 0.000 0.235 95 D C 1.248 177.570 176.300 0.036 0.000 1.167 95 D CA 2.476 56.489 54.000 0.022 0.000 0.656 95 D CB -1.160 39.644 40.800 0.006 0.000 1.025 95 D HN 1.850 nan 8.370 nan 0.000 0.419 96 G N -0.544 108.293 108.800 0.060 0.000 2.212 96 G HA2 -0.376 3.995 3.960 0.684 0.000 0.266 96 G HA3 -0.376 3.995 3.960 0.684 0.000 0.266 96 G C 0.336 175.334 174.900 0.163 0.000 0.978 96 G CA 0.822 45.954 45.100 0.053 0.000 0.632 96 G HN 0.494 nan 8.290 nan 0.000 0.537 97 K N 0.210 120.706 120.400 0.161 0.000 2.185 97 K HA 0.551 5.281 4.320 0.684 0.000 0.269 97 K C 0.289 176.958 176.600 0.115 0.000 0.987 97 K CA -0.735 55.637 56.287 0.142 0.000 0.865 97 K CB 1.426 33.965 32.500 0.065 0.000 1.090 97 K HN 0.183 nan 8.250 nan 0.000 0.450 98 M N 4.459 124.057 119.600 -0.004 0.000 2.194 98 M HA -0.020 4.871 4.480 0.684 0.000 0.347 98 M C 0.897 177.107 176.300 -0.151 0.000 1.439 98 M CA -0.107 54.974 55.300 -0.364 0.000 1.131 98 M CB 0.819 33.091 32.600 -0.546 0.000 1.733 98 M HN 0.521 nan 8.290 nan 0.000 0.467 99 V N 4.903 124.745 119.914 -0.121 0.000 2.282 99 V HA -0.359 4.172 4.120 0.684 0.000 0.249 99 V C 1.648 177.764 176.094 0.035 0.000 1.057 99 V CA 2.444 64.750 62.300 0.010 0.000 1.032 99 V CB -1.155 30.674 31.823 0.009 0.000 0.645 99 V HN 0.833 nan 8.190 nan 0.000 0.447 100 N N 0.448 119.136 118.700 -0.020 0.000 2.060 100 N HA -0.257 4.894 4.740 0.684 0.000 0.195 100 N C 1.876 177.404 175.510 0.030 0.000 1.028 100 N CA 2.003 55.075 53.050 0.037 0.000 0.861 100 N CB -0.416 38.136 38.487 0.108 0.000 1.029 100 N HN 0.703 nan 8.380 nan 0.000 0.428 101 E N 0.136 120.324 120.200 -0.019 0.000 2.072 101 E HA -0.057 4.703 4.350 0.684 0.000 0.191 101 E C 1.828 178.436 176.600 0.014 0.000 0.985 101 E CA 0.928 57.319 56.400 -0.015 0.000 0.801 101 E CB -0.091 29.573 29.700 -0.061 0.000 0.750 101 E HN 0.405 nan 8.360 nan 0.000 0.452 102 A N 0.998 123.854 122.820 0.060 0.000 1.969 102 A HA -0.114 4.617 4.320 0.684 0.000 0.218 102 A C 2.164 179.735 177.584 -0.023 0.000 1.169 102 A CA 0.838 52.953 52.037 0.129 0.000 0.635 102 A CB -0.516 18.690 19.000 0.343 0.000 0.810 102 A HN 0.290 nan 8.150 nan 0.000 0.445 103 L N -1.150 120.055 121.223 -0.030 0.000 2.046 103 L HA -0.195 4.556 4.340 0.684 0.000 0.208 103 L C 2.593 179.378 176.870 -0.141 0.000 1.077 103 L CA 1.712 56.434 54.840 -0.195 0.000 0.747 103 L CB -0.352 41.681 42.059 -0.043 0.000 0.896 103 L HN 0.243 nan 8.230 nan 0.000 0.432 104 K N -0.271 120.109 120.400 -0.033 0.000 2.026 104 K HA -0.208 4.523 4.320 0.684 0.000 0.208 104 K C 2.185 178.792 176.600 0.011 0.000 1.048 104 K CA 1.179 57.480 56.287 0.023 0.000 0.929 104 K CB -0.170 32.354 32.500 0.040 0.000 0.713 104 K HN -0.067 nan 8.250 nan 0.000 0.439 105 R N 0.711 121.196 120.500 -0.024 0.000 2.105 105 R HA -0.079 4.672 4.340 0.684 0.000 0.239 105 R C 1.521 177.789 176.300 -0.054 0.000 1.135 105 R CA 1.572 57.656 56.100 -0.026 0.000 0.967 105 R CB -0.199 30.095 30.300 -0.009 0.000 0.861 105 R HN 0.151 nan 8.270 nan 0.000 0.442 106 Q N -0.735 118.971 119.800 -0.158 0.000 2.403 106 Q HA 0.225 4.975 4.340 0.684 0.000 0.203 106 Q C 0.599 176.493 176.000 -0.178 0.000 0.932 106 Q CA 0.815 56.485 55.803 -0.222 0.000 0.945 106 Q CB 0.397 28.819 28.738 -0.526 0.000 1.045 106 Q HN 0.561 nan 8.270 nan 0.000 0.511 107 G N 1.021 109.776 108.800 -0.075 0.000 2.176 107 G HA2 -0.255 4.115 3.960 0.684 0.000 0.252 107 G HA3 -0.255 4.115 3.960 0.684 0.000 0.252 107 G C 0.464 175.187 174.900 -0.295 0.000 1.024 107 G CA 0.493 45.574 45.100 -0.032 0.000 0.755 107 G HN 0.423 nan 8.290 nan 0.000 0.507 108 L N -0.905 120.157 121.223 -0.268 0.000 2.766 108 L HA 0.646 5.397 4.340 0.684 0.000 0.242 108 L C 1.180 177.940 176.870 -0.183 0.000 1.136 108 L CA 0.634 55.309 54.840 -0.276 0.000 0.933 108 L CB 0.367 42.248 42.059 -0.297 0.000 1.241 108 L HN 0.554 nan 8.230 nan 0.000 0.522 109 A N 0.066 122.807 122.820 -0.133 0.000 2.539 109 A HA 0.712 5.442 4.320 0.684 0.000 0.296 109 A C -1.060 176.527 177.584 0.005 0.000 1.073 109 A CA -0.644 51.359 52.037 -0.057 0.000 0.700 109 A CB 1.602 20.602 19.000 -0.000 0.000 1.296 109 A HN -0.003 nan 8.150 nan 0.000 0.405 110 K N 0.413 120.825 120.400 0.019 0.000 2.156 110 K HA 0.568 5.298 4.320 0.684 0.000 0.250 110 K C -0.605 176.057 176.600 0.103 0.000 0.955 110 K CA -0.775 55.585 56.287 0.122 0.000 0.855 110 K CB 2.404 34.939 32.500 0.058 0.000 1.101 110 K HN 0.465 nan 8.250 nan 0.000 0.434 111 V N 1.625 121.609 119.914 0.116 0.000 2.572 111 V HA 0.506 5.037 4.120 0.684 0.000 0.291 111 V C -0.576 175.530 176.094 0.020 0.000 1.039 111 V CA 0.370 62.715 62.300 0.074 0.000 1.055 111 V CB 0.437 32.298 31.823 0.064 0.000 0.969 111 V HN 0.931 nan 8.190 nan 0.000 0.482 112 A N 5.008 127.834 122.820 0.010 0.000 2.581 112 A HA 0.701 5.432 4.320 0.684 0.000 0.290 112 A C -0.715 176.839 177.584 -0.049 0.000 1.119 112 A CA -0.426 51.539 52.037 -0.120 0.000 0.670 112 A CB 0.542 19.425 19.000 -0.196 0.000 1.280 112 A HN 1.285 nan 8.150 nan 0.000 0.425 113 Y N -1.727 118.499 120.300 -0.123 0.000 3.037 113 Y HA -0.165 4.793 4.550 0.681 0.000 0.204 113 Y C 0.251 175.957 175.900 -0.325 0.000 1.275 113 Y CA 0.621 58.573 58.100 -0.247 0.000 1.066 113 Y CB -2.126 36.358 38.460 0.041 0.000 1.305 113 Y HN 0.476 nan 8.280 nan 0.000 0.499 114 V N 1.290 121.031 119.914 -0.289 0.000 2.339 114 V HA 0.204 4.734 4.120 0.684 0.000 0.261 114 V C 0.086 176.020 176.094 -0.266 0.000 1.058 114 V CA -0.579 61.625 62.300 -0.159 0.000 0.897 114 V CB -0.343 31.431 31.823 -0.082 0.000 1.052 114 V HN 0.209 nan 8.190 nan 0.000 0.480 115 Y N 2.839 123.185 120.300 0.077 0.000 2.360 115 Y HA 0.570 5.529 4.550 0.680 0.000 0.337 115 Y C 0.419 176.347 175.900 0.047 0.000 1.039 115 Y CA -1.281 56.853 58.100 0.057 0.000 1.109 115 Y CB 1.362 39.855 38.460 0.055 0.000 1.201 115 Y HN 0.440 nan 8.280 nan 0.000 0.458 116 K N 1.261 121.766 120.400 0.176 0.000 2.401 116 K HA 0.427 5.158 4.320 0.684 0.000 0.278 116 K C 0.979 177.644 176.600 0.108 0.000 1.018 116 K CA 1.063 57.417 56.287 0.111 0.000 0.981 116 K CB 0.114 32.662 32.500 0.079 0.000 0.933 116 K HN 0.864 nan 8.250 nan 0.000 0.477 117 G N 3.190 112.041 108.800 0.086 0.000 2.279 117 G HA2 -0.234 4.136 3.960 0.684 0.000 0.223 117 G HA3 -0.234 4.136 3.960 0.684 0.000 0.223 117 G C 0.161 175.109 174.900 0.080 0.000 1.015 117 G CA 0.111 45.254 45.100 0.071 0.000 0.621 117 G HN 0.600 nan 8.290 nan 0.000 0.506 118 N N 1.436 120.202 118.700 0.110 0.000 2.644 118 N HA 0.317 5.467 4.740 0.684 0.000 0.313 118 N C 0.400 175.997 175.510 0.145 0.000 1.863 118 N CA 0.225 53.342 53.050 0.113 0.000 0.918 118 N CB 0.287 38.838 38.487 0.107 0.000 1.320 118 N HN 0.600 nan 8.380 nan 0.000 0.490 119 N N -1.932 116.854 118.700 0.144 0.000 2.232 119 N HA 0.039 5.189 4.740 0.684 0.000 0.240 119 N C 0.534 176.113 175.510 0.116 0.000 1.307 119 N CA -0.171 52.972 53.050 0.155 0.000 0.859 119 N CB -0.260 38.294 38.487 0.110 0.000 1.260 119 N HN -0.206 nan 8.380 nan 0.000 0.501 120 T N 0.235 114.825 114.554 0.059 0.000 2.680 120 T HA -0.184 4.577 4.350 0.684 0.000 0.268 120 T C 0.551 175.146 174.700 -0.175 0.000 1.033 120 T CA 1.612 63.635 62.100 -0.128 0.000 1.152 120 T CB -0.363 68.332 68.868 -0.288 0.000 0.859 120 T HN 0.450 nan 8.240 nan 0.000 0.452 121 H N 0.336 119.404 119.070 -0.003 0.000 2.507 121 H HA 0.327 5.361 4.556 0.797 0.000 0.294 121 H C 1.799 177.135 175.328 0.013 0.000 1.064 121 H CA -0.178 55.807 56.048 -0.105 0.000 1.138 121 H CB -0.121 29.400 29.762 -0.402 0.000 1.515 121 H HN 0.575 nan 8.280 nan 0.000 0.547 122 E N 1.318 121.602 120.200 0.141 0.000 2.038 122 E HA -0.197 4.563 4.350 0.684 0.000 0.195 122 E C 1.423 178.065 176.600 0.070 0.000 1.000 122 E CA 1.203 57.667 56.400 0.107 0.000 0.803 122 E CB 0.351 30.099 29.700 0.079 0.000 0.750 122 E HN 0.509 nan 8.360 nan 0.000 0.448 123 Q N 0.200 120.033 119.800 0.055 0.000 2.030 123 Q HA -0.194 4.556 4.340 0.684 0.000 0.204 123 Q C 2.505 178.520 176.000 0.025 0.000 0.986 123 Q CA 1.479 57.301 55.803 0.031 0.000 0.843 123 Q CB -0.258 28.496 28.738 0.026 0.000 0.904 123 Q HN 0.318 nan 8.270 nan 0.000 0.420 124 L N 0.786 122.031 121.223 0.036 0.000 2.013 124 L HA -0.221 4.529 4.340 0.684 0.000 0.212 124 L C 2.071 178.942 176.870 0.002 0.000 1.073 124 L CA 1.593 56.438 54.840 0.008 0.000 0.753 124 L CB -0.242 41.808 42.059 -0.015 0.000 0.890 124 L HN 0.186 nan 8.230 nan 0.000 0.432 125 L N -1.218 120.022 121.223 0.027 0.000 2.156 125 L HA -0.114 4.636 4.340 0.684 0.000 0.208 125 L C 2.709 179.593 176.870 0.024 0.000 1.095 125 L CA 0.900 55.760 54.840 0.033 0.000 0.770 125 L CB -0.586 41.520 42.059 0.078 0.000 0.914 125 L HN 0.222 nan 8.230 nan 0.000 0.439 126 R N 0.192 120.704 120.500 0.019 0.000 2.115 126 R HA -0.135 4.616 4.340 0.684 0.000 0.230 126 R C 2.284 178.564 176.300 -0.033 0.000 1.111 126 R CA 0.872 56.968 56.100 -0.007 0.000 0.976 126 R CB -0.145 30.150 30.300 -0.008 0.000 0.870 126 R HN 0.290 nan 8.270 nan 0.000 0.445 127 K N 0.791 121.176 120.400 -0.024 0.000 2.009 127 K HA -0.143 4.587 4.320 0.684 0.000 0.210 127 K C 2.118 178.692 176.600 -0.044 0.000 1.049 127 K CA 1.514 57.779 56.287 -0.036 0.000 0.929 127 K CB -0.142 32.344 32.500 -0.024 0.000 0.714 127 K HN 0.134 nan 8.250 nan 0.000 0.440 128 A N 1.383 124.186 122.820 -0.029 0.000 1.892 128 A HA -0.263 4.467 4.320 0.684 0.000 0.218 128 A C 2.026 179.588 177.584 -0.037 0.000 1.188 128 A CA 2.025 54.047 52.037 -0.026 0.000 0.631 128 A CB -0.657 18.336 19.000 -0.011 0.000 0.822 128 A HN 0.561 nan 8.150 nan 0.000 0.447 129 E N -0.279 119.902 120.200 -0.032 0.000 2.058 129 E HA -0.157 4.604 4.350 0.684 0.000 0.194 129 E C 2.216 178.689 176.600 -0.212 0.000 0.997 129 E CA 1.082 57.447 56.400 -0.058 0.000 0.801 129 E CB -0.279 29.410 29.700 -0.017 0.000 0.746 129 E HN 0.545 nan 8.360 nan 0.000 0.450 130 A N 0.789 123.501 122.820 -0.180 0.000 1.892 130 A HA -0.286 4.444 4.320 0.684 0.000 0.218 130 A C 2.138 179.601 177.584 -0.202 0.000 1.188 130 A CA 1.997 53.906 52.037 -0.214 0.000 0.631 130 A CB -0.725 18.192 19.000 -0.139 0.000 0.822 130 A HN 0.288 nan 8.150 nan 0.000 0.447 131 Q N -0.508 119.212 119.800 -0.133 0.000 2.119 131 Q HA 0.015 4.765 4.340 0.684 0.000 0.201 131 Q C 2.109 178.047 176.000 -0.104 0.000 0.972 131 Q CA 1.970 57.713 55.803 -0.100 0.000 0.847 131 Q CB -0.613 28.088 28.738 -0.061 0.000 0.903 131 Q HN 0.584 nan 8.270 nan 0.000 0.433 132 A N 0.349 123.107 122.820 -0.103 0.000 1.902 132 A HA -0.206 4.524 4.320 0.684 0.000 0.217 132 A C 2.049 179.544 177.584 -0.147 0.000 1.181 132 A CA 1.736 53.742 52.037 -0.051 0.000 0.623 132 A CB -0.524 18.513 19.000 0.062 0.000 0.818 132 A HN 0.345 nan 8.150 nan 0.000 0.443 133 K N -0.406 119.700 120.400 -0.491 0.000 2.211 133 K HA -0.113 4.617 4.320 0.684 0.000 0.203 133 K C 1.993 178.412 176.600 -0.302 0.000 1.050 133 K CA 1.402 57.261 56.287 -0.714 0.000 0.945 133 K CB -0.098 31.778 32.500 -1.041 0.000 0.732 133 K HN 0.453 nan 8.250 nan 0.000 0.451 134 K N 0.624 120.898 120.400 -0.210 0.000 2.025 134 K HA -0.136 4.594 4.320 0.684 0.000 0.207 134 K C 1.545 178.103 176.600 -0.069 0.000 1.049 134 K CA 1.689 57.904 56.287 -0.121 0.000 0.933 134 K CB 0.087 32.528 32.500 -0.098 0.000 0.714 134 K HN 0.186 nan 8.250 nan 0.000 0.438 135 E N 0.842 121.011 120.200 -0.052 0.000 2.511 135 E HA -0.040 4.720 4.350 0.684 0.000 0.196 135 E C -0.480 176.126 176.600 0.010 0.000 1.066 135 E CA 0.100 56.490 56.400 -0.016 0.000 0.871 135 E CB 0.266 29.960 29.700 -0.010 0.000 0.863 135 E HN 0.051 nan 8.360 nan 0.000 0.520 136 K N 0.432 120.846 120.400 0.023 0.000 3.148 136 K HA -0.212 4.518 4.320 0.684 0.000 0.267 136 K C -0.487 176.167 176.600 0.089 0.000 0.996 136 K CA 0.582 56.921 56.287 0.085 0.000 0.737 136 K CB -2.242 30.295 32.500 0.061 0.000 1.308 136 K HN 0.307 nan 8.250 nan 0.000 0.470 137 L N 1.128 122.413 121.223 0.105 0.000 2.416 137 L HA 0.035 4.786 4.340 0.684 0.000 0.272 137 L C 1.706 178.543 176.870 -0.054 0.000 1.161 137 L CA 0.221 55.085 54.840 0.039 0.000 0.845 137 L CB 0.333 42.413 42.059 0.036 0.000 1.119 137 L HN 0.397 nan 8.230 nan 0.000 0.464 138 N N 2.160 120.747 118.700 -0.187 0.000 1.691 138 N HA -0.372 4.778 4.740 0.684 0.000 0.146 138 N C 1.104 176.026 175.510 -0.979 0.000 0.436 138 N CA 2.779 55.493 53.050 -0.560 0.000 1.237 138 N CB -0.739 37.412 38.487 -0.560 0.000 1.356 138 N HN 0.795 nan 8.380 nan 0.000 0.422 139 I N -2.568 117.340 120.570 -1.104 0.000 3.334 139 I HA 0.033 4.614 4.170 0.684 0.000 0.282 139 I C 1.115 176.813 176.117 -0.698 0.000 1.313 139 I CA 0.894 61.596 61.300 -0.997 0.000 1.396 139 I CB -0.588 36.838 38.000 -0.957 0.000 1.054 139 I HN 0.335 nan 8.210 nan 0.000 0.495 140 W N 1.872 123.050 121.300 -0.202 0.000 3.132 140 W HA 0.308 5.376 4.660 0.679 0.000 0.364 140 W C 1.433 177.909 176.519 -0.071 0.000 1.129 140 W CA -0.345 56.935 57.345 -0.107 0.000 1.815 140 W CB 0.016 29.416 29.460 -0.100 0.000 1.099 140 W HN 0.114 nan 8.180 nan 0.000 0.605 141 S N 0.000 115.738 115.700 0.063 0.000 2.498 141 S HA 0.000 4.881 4.470 0.684 0.000 0.327 141 S CA 0.000 58.242 58.200 0.070 0.000 1.107 141 S CB 0.000 63.233 63.200 0.056 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517