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 1eos_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.296 56.287 0.014 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 1.257 121.470 120.200 0.020 0.000 2.290 2 E HA 0.534 4.883 4.350 -0.003 0.000 0.274 2 E C 0.047 176.666 176.600 0.031 0.000 0.889 2 E CA -0.285 56.130 56.400 0.025 0.000 0.760 2 E CB 1.698 31.412 29.700 0.023 0.000 1.206 2 E HN 0.956 nan 8.360 nan 0.000 0.419 3 T N 0.944 115.519 114.554 0.035 0.000 2.860 3 T HA 0.323 4.672 4.350 -0.003 0.000 0.299 3 T C 1.369 176.102 174.700 0.055 0.000 1.045 3 T CA 0.070 62.193 62.100 0.040 0.000 1.071 3 T CB 1.462 70.352 68.868 0.038 0.000 0.985 3 T HN 0.540 nan 8.240 nan 0.000 0.537 4 A N 1.745 124.599 122.820 0.057 0.000 1.917 4 A HA 0.065 4.384 4.320 -0.003 0.000 0.219 4 A C 2.680 180.334 177.584 0.117 0.000 1.182 4 A CA 2.119 54.204 52.037 0.080 0.000 0.633 4 A CB -1.588 17.449 19.000 0.062 0.000 0.819 4 A HN 1.292 nan 8.150 nan 0.000 0.448 5 A N -0.430 122.441 122.820 0.086 0.000 1.933 5 A HA 0.193 4.511 4.320 -0.003 0.000 0.218 5 A C 2.483 180.158 177.584 0.152 0.000 1.175 5 A CA 2.030 54.127 52.037 0.100 0.000 0.628 5 A CB -0.930 18.095 19.000 0.042 0.000 0.814 5 A HN 1.091 nan 8.150 nan 0.000 0.444 6 A N -0.300 122.583 122.820 0.105 0.000 1.930 6 A HA -0.116 4.203 4.320 -0.003 0.000 0.217 6 A C 2.111 179.751 177.584 0.094 0.000 1.175 6 A CA 1.833 53.924 52.037 0.091 0.000 0.627 6 A CB -0.399 18.636 19.000 0.059 0.000 0.815 6 A HN 0.550 nan 8.150 nan 0.000 0.443 7 K N -1.405 119.054 120.400 0.098 0.000 2.097 7 K HA -0.156 4.163 4.320 -0.003 0.000 0.206 7 K C 1.776 178.424 176.600 0.080 0.000 1.049 7 K CA 1.571 57.900 56.287 0.070 0.000 0.933 7 K CB -0.322 32.224 32.500 0.077 0.000 0.717 7 K HN 0.404 nan 8.250 nan 0.000 0.442 8 F N 2.336 122.319 119.950 0.054 0.000 2.102 8 F HA -0.154 4.372 4.527 -0.002 0.000 0.298 8 F C 1.759 177.608 175.800 0.083 0.000 1.105 8 F CA 1.792 59.866 58.000 0.122 0.000 1.239 8 F CB -0.037 39.044 39.000 0.135 0.000 0.991 8 F HN 0.119 nan 8.300 nan 0.000 0.474 9 E N -0.095 120.242 120.200 0.228 0.000 2.110 9 E HA -0.257 4.092 4.350 -0.003 0.000 0.193 9 E C 2.289 178.884 176.600 -0.009 0.000 0.988 9 E CA 1.178 57.655 56.400 0.127 0.000 0.804 9 E CB -0.333 29.462 29.700 0.159 0.000 0.745 9 E HN 0.429 nan 8.360 nan 0.000 0.458 10 R N 1.161 121.645 120.500 -0.027 0.000 2.066 10 R HA -0.165 4.174 4.340 -0.003 0.000 0.232 10 R C 2.142 178.359 176.300 -0.138 0.000 1.131 10 R CA 1.625 57.694 56.100 -0.051 0.000 0.955 10 R CB 0.064 30.341 30.300 -0.039 0.000 0.851 10 R HN 0.185 nan 8.270 nan 0.000 0.432 11 Q N -1.464 118.128 119.800 -0.346 0.000 2.269 11 Q HA -0.066 4.273 4.340 -0.003 0.000 0.201 11 Q C 0.991 176.313 176.000 -1.130 0.000 0.946 11 Q CA 0.821 56.201 55.803 -0.706 0.000 0.877 11 Q CB 0.428 28.606 28.738 -0.933 0.000 0.963 11 Q HN 0.596 nan 8.270 nan 0.000 0.472 12 H N -1.831 116.877 119.070 -0.603 0.000 3.170 12 H HA 0.251 4.806 4.556 -0.002 0.000 0.264 12 H C 0.119 175.255 175.328 -0.320 0.000 1.113 12 H CA -0.005 55.608 56.048 -0.726 0.000 1.194 12 H CB 0.865 29.968 29.762 -1.098 0.000 1.553 12 H HN 0.099 nan 8.280 nan 0.000 0.538 13 M N 1.430 121.015 119.600 -0.026 0.000 2.209 13 M HA 0.217 4.695 4.480 -0.003 0.000 0.355 13 M C -0.472 175.920 176.300 0.154 0.000 1.171 13 M CA -0.173 55.180 55.300 0.089 0.000 1.069 13 M CB 1.475 34.139 32.600 0.107 0.000 1.622 13 M HN 0.003 nan 8.290 nan 0.000 0.459 14 D N 0.882 121.357 120.400 0.125 0.000 2.823 14 D HA 0.277 4.915 4.640 -0.003 0.000 0.255 14 D C -0.014 176.399 176.300 0.188 0.000 1.257 14 D CA -0.024 54.059 54.000 0.139 0.000 0.803 14 D CB 0.680 41.569 40.800 0.149 0.000 1.384 14 D HN 0.424 nan 8.370 nan 0.000 0.541 15 S N -0.597 115.181 115.700 0.131 0.000 2.522 15 S HA -0.064 4.405 4.470 -0.003 0.000 0.227 15 S C 1.855 176.515 174.600 0.099 0.000 0.986 15 S CA 0.291 58.564 58.200 0.123 0.000 0.929 15 S CB 0.166 63.420 63.200 0.089 0.000 0.769 15 S HN 0.393 nan 8.310 nan 0.000 0.529 16 S N 1.574 117.326 115.700 0.087 0.000 2.419 16 S HA -0.056 4.412 4.470 -0.003 0.000 0.233 16 S C 1.229 175.845 174.600 0.026 0.000 1.016 16 S CA 1.129 59.359 58.200 0.049 0.000 0.974 16 S CB -0.343 62.880 63.200 0.038 0.000 0.786 16 S HN 0.796 nan 8.310 nan 0.000 0.492 17 T N -0.494 114.080 114.554 0.033 0.000 2.856 17 T HA 0.518 4.867 4.350 -0.003 0.000 0.283 17 T C 0.852 175.450 174.700 -0.170 0.000 1.008 17 T CA -0.334 61.707 62.100 -0.099 0.000 0.997 17 T CB 1.973 70.716 68.868 -0.207 0.000 0.992 17 T HN 0.052 nan 8.240 nan 0.000 0.454 18 S N 1.378 116.958 115.700 -0.200 0.000 2.470 18 S HA 0.496 4.965 4.470 -0.003 0.000 0.225 18 S C 0.889 175.295 174.600 -0.324 0.000 1.006 18 S CA 0.014 58.121 58.200 -0.154 0.000 0.934 18 S CB -0.238 62.912 63.200 -0.084 0.000 0.778 18 S HN 1.295 nan 8.310 nan 0.000 0.517 19 A N 0.510 122.994 122.820 -0.559 0.000 2.564 19 A HA 0.857 5.175 4.320 -0.003 0.000 0.288 19 A C -0.633 176.474 177.584 -0.796 0.000 1.164 19 A CA -0.542 51.154 52.037 -0.567 0.000 0.712 19 A CB 0.504 19.344 19.000 -0.267 0.000 1.303 19 A HN 0.774 nan 8.150 nan 0.000 0.418 20 A N 1.114 123.615 122.820 -0.531 0.000 2.655 20 A HA 0.468 4.787 4.320 -0.003 0.000 0.297 20 A C 1.398 178.727 177.584 -0.426 0.000 1.461 20 A CA 0.403 52.077 52.037 -0.606 0.000 1.146 20 A CB -1.148 17.691 19.000 -0.268 0.000 1.108 20 A HN 1.833 nan 8.150 nan 0.000 0.550 21 S N 2.463 117.874 115.700 -0.481 0.000 2.389 21 S HA -0.181 4.287 4.470 -0.003 0.000 0.229 21 S C 1.172 175.721 174.600 -0.085 0.000 1.048 21 S CA 1.578 59.652 58.200 -0.210 0.000 1.117 21 S CB -0.833 62.298 63.200 -0.116 0.000 1.020 21 S HN 1.631 nan 8.310 nan 0.000 0.430 22 S N -0.050 115.649 115.700 -0.002 0.000 2.811 22 S HA 0.625 5.094 4.470 -0.003 0.000 0.311 22 S C 0.850 175.491 174.600 0.069 0.000 1.152 22 S CA -0.175 58.045 58.200 0.032 0.000 0.864 22 S CB 1.391 64.617 63.200 0.043 0.000 1.226 22 S HN 0.525 nan 8.310 nan 0.000 0.541 23 S N 0.560 116.293 115.700 0.055 0.000 2.481 23 S HA -0.023 4.446 4.470 -0.003 0.000 0.231 23 S C 1.111 175.762 174.600 0.085 0.000 0.996 23 S CA 0.501 58.740 58.200 0.065 0.000 0.942 23 S CB -0.739 62.486 63.200 0.043 0.000 0.768 23 S HN 0.645 nan 8.310 nan 0.000 0.520 24 N N 0.893 119.639 118.700 0.078 0.000 2.354 24 N HA 0.021 4.759 4.740 -0.003 0.000 0.179 24 N C 1.189 176.742 175.510 0.071 0.000 1.021 24 N CA 0.762 53.850 53.050 0.062 0.000 0.887 24 N CB -0.669 37.840 38.487 0.037 0.000 0.974 24 N HN 0.522 nan 8.380 nan 0.000 0.437 25 Y N 1.571 121.857 120.300 -0.023 0.000 2.038 25 Y HA -0.413 4.135 4.550 -0.003 0.000 0.266 25 Y C 2.432 178.290 175.900 -0.071 0.000 1.220 25 Y CA 1.790 59.856 58.100 -0.057 0.000 1.107 25 Y CB -0.691 37.735 38.460 -0.056 0.000 0.932 25 Y HN 0.084 nan 8.280 nan 0.000 0.500 26 c N 0.425 119.029 118.600 0.007 0.000 2.435 26 c HA -0.143 4.425 4.570 -0.003 0.000 0.279 26 c C 2.490 176.516 174.090 -0.106 0.000 1.321 26 c CA 1.075 57.353 56.329 -0.085 0.000 1.752 26 c CB -1.361 41.221 42.510 0.120 0.000 1.959 26 c HN 0.637 nan 8.230 nan 0.000 0.500 27 N N 0.874 119.592 118.700 0.030 0.000 2.142 27 N HA -0.123 4.615 4.740 -0.003 0.000 0.186 27 N C 1.806 177.291 175.510 -0.042 0.000 1.023 27 N CA 1.311 54.409 53.050 0.080 0.000 0.852 27 N CB -0.457 38.080 38.487 0.083 0.000 0.998 27 N HN 0.671 nan 8.380 nan 0.000 0.424 28 Q N -0.175 119.547 119.800 -0.130 0.000 2.020 28 Q HA 0.063 4.402 4.340 -0.003 0.000 0.198 28 Q C 1.995 177.835 176.000 -0.267 0.000 0.974 28 Q CA 0.920 56.618 55.803 -0.174 0.000 0.829 28 Q CB -0.048 28.585 28.738 -0.175 0.000 0.894 28 Q HN 0.255 nan 8.270 nan 0.000 0.433 29 M N -0.037 119.274 119.600 -0.480 0.000 2.117 29 M HA -0.093 4.385 4.480 -0.003 0.000 0.262 29 M C 2.128 178.252 176.300 -0.295 0.000 1.065 29 M CA 1.314 56.258 55.300 -0.593 0.000 1.114 29 M CB -0.651 31.179 32.600 -1.284 0.000 1.361 29 M HN 0.314 nan 8.290 nan 0.000 0.408 30 M N -0.198 119.261 119.600 -0.236 0.000 2.159 30 M HA -0.188 4.291 4.480 -0.003 0.000 0.263 30 M C 2.085 178.333 176.300 -0.088 0.000 1.063 30 M CA 1.542 56.737 55.300 -0.174 0.000 1.110 30 M CB -1.228 31.079 32.600 -0.487 0.000 1.374 30 M HN 0.276 nan 8.290 nan 0.000 0.411 31 K N -0.208 120.146 120.400 -0.076 0.000 2.031 31 K HA -0.056 4.262 4.320 -0.003 0.000 0.205 31 K C 2.153 178.722 176.600 -0.052 0.000 1.049 31 K CA 1.366 57.632 56.287 -0.036 0.000 0.939 31 K CB 0.166 32.650 32.500 -0.027 0.000 0.717 31 K HN 0.120 nan 8.250 nan 0.000 0.438 32 S N 0.917 116.564 115.700 -0.088 0.000 2.365 32 S HA -0.113 4.356 4.470 -0.003 0.000 0.225 32 S C 1.596 176.161 174.600 -0.060 0.000 1.039 32 S CA 1.227 59.375 58.200 -0.086 0.000 1.033 32 S CB -0.180 62.938 63.200 -0.137 0.000 0.887 32 S HN 0.287 nan 8.310 nan 0.000 0.447 33 R N 1.482 121.950 120.500 -0.052 0.000 2.319 33 R HA 0.215 4.554 4.340 -0.003 0.000 0.204 33 R C 0.121 176.405 176.300 -0.026 0.000 0.954 33 R CA -0.053 56.035 56.100 -0.021 0.000 1.066 33 R CB -0.991 29.336 30.300 0.045 0.000 0.991 33 R HN 0.415 nan 8.270 nan 0.000 0.486 34 N N 0.574 119.261 118.700 -0.022 0.000 2.776 34 N HA -0.179 4.559 4.740 -0.003 0.000 0.249 34 N C 0.206 175.713 175.510 -0.006 0.000 1.111 34 N CA 0.484 53.529 53.050 -0.009 0.000 0.711 34 N CB -1.231 37.253 38.487 -0.006 0.000 1.065 34 N HN 0.273 nan 8.380 nan 0.000 0.556 35 L N -0.108 121.104 121.223 -0.017 0.000 2.592 35 L HA 0.071 4.409 4.340 -0.003 0.000 0.227 35 L C 1.433 178.330 176.870 0.046 0.000 1.127 35 L CA 1.140 55.966 54.840 -0.024 0.000 0.884 35 L CB 0.076 42.079 42.059 -0.093 0.000 1.065 35 L HN 0.240 nan 8.230 nan 0.000 0.457 36 T N -5.177 109.427 114.554 0.082 0.000 3.487 36 T HA 0.135 4.484 4.350 -0.003 0.000 0.287 36 T C 0.929 175.745 174.700 0.194 0.000 1.004 36 T CA -0.522 61.679 62.100 0.168 0.000 0.977 36 T CB 0.427 69.403 68.868 0.180 0.000 1.180 36 T HN 0.048 nan 8.240 nan 0.000 0.490 37 K N 0.732 121.224 120.400 0.154 0.000 2.202 37 K HA 0.067 4.385 4.320 -0.003 0.000 0.201 37 K C 0.600 177.336 176.600 0.226 0.000 1.051 37 K CA 0.836 57.219 56.287 0.160 0.000 0.977 37 K CB 0.301 32.849 32.500 0.080 0.000 0.792 37 K HN 0.149 nan 8.250 nan 0.000 0.469 38 D N 0.373 120.850 120.400 0.128 0.000 2.407 38 D HA 0.066 4.705 4.640 -0.003 0.000 0.208 38 D C -0.162 175.989 176.300 -0.249 0.000 1.083 38 D CA 0.206 54.203 54.000 -0.004 0.000 0.844 38 D CB 0.633 41.418 40.800 -0.025 0.000 0.967 38 D HN 0.294 nan 8.370 nan 0.000 0.506 39 R N -2.027 118.403 120.500 -0.116 0.000 3.247 39 R HA 0.225 4.564 4.340 -0.003 0.000 0.284 39 R C -1.548 174.842 176.300 0.151 0.000 0.957 39 R CA -0.788 55.161 56.100 -0.251 0.000 0.824 39 R CB -0.306 29.859 30.300 -0.225 0.000 1.367 39 R HN -0.124 nan 8.270 nan 0.000 0.529 40 c N 1.416 120.129 118.600 0.189 0.000 2.303 40 c HA 0.339 4.908 4.570 -0.003 0.000 0.341 40 c C 0.540 174.740 174.090 0.182 0.000 1.244 40 c CA -0.426 56.044 56.329 0.235 0.000 1.765 40 c CB 0.092 42.701 42.510 0.165 0.000 2.379 40 c HN 0.634 nan 8.230 nan 0.000 0.530 41 K N 4.511 125.034 120.400 0.205 0.000 2.412 41 K HA 0.071 4.390 4.320 -0.003 0.000 0.284 41 K C -1.488 175.244 176.600 0.220 0.000 1.046 41 K CA -0.787 55.581 56.287 0.136 0.000 0.999 41 K CB 0.726 33.258 32.500 0.052 0.000 0.941 41 K HN 0.362 nan 8.250 nan 0.000 0.474 42 P HA -0.209 nan 4.420 nan 0.000 0.214 42 P C -0.145 177.261 177.300 0.176 0.000 1.163 42 P CA 0.763 63.943 63.100 0.133 0.000 0.889 42 P CB 0.221 31.965 31.700 0.075 0.000 0.790 43 V N -1.646 118.340 119.914 0.119 0.000 2.888 43 V HA 0.650 4.768 4.120 -0.003 0.000 0.309 43 V C -1.624 174.466 176.094 -0.006 0.000 1.114 43 V CA -0.672 61.678 62.300 0.082 0.000 0.940 43 V CB 2.102 33.962 31.823 0.063 0.000 1.021 43 V HN -0.047 nan 8.190 nan 0.000 0.426 44 N N 2.035 120.682 118.700 -0.088 0.000 2.431 44 N HA 0.602 5.340 4.740 -0.003 0.000 0.275 44 N C -1.350 173.951 175.510 -0.349 0.000 1.091 44 N CA -0.268 52.630 53.050 -0.253 0.000 0.922 44 N CB 2.532 40.783 38.487 -0.394 0.000 1.666 44 N HN 0.650 nan 8.380 nan 0.000 0.484 45 T N 2.576 116.818 114.554 -0.520 0.000 2.797 45 T HA 0.517 4.866 4.350 -0.003 0.000 0.279 45 T C -0.888 173.392 174.700 -0.700 0.000 0.991 45 T CA -0.157 61.587 62.100 -0.593 0.000 0.979 45 T CB 0.241 68.513 68.868 -0.994 0.000 0.943 45 T HN 0.235 nan 8.240 nan 0.000 0.444 46 F N 1.608 121.391 119.950 -0.279 0.000 2.450 46 F HA 0.572 5.097 4.527 -0.003 0.000 0.332 46 F C 0.088 175.624 175.800 -0.439 0.000 1.093 46 F CA -0.945 56.880 58.000 -0.291 0.000 1.003 46 F CB 1.459 40.377 39.000 -0.137 0.000 1.151 46 F HN 0.178 nan 8.300 nan 0.000 0.474 47 V N 3.431 123.225 119.914 -0.201 0.000 2.398 47 V HA 0.222 4.341 4.120 -0.003 0.000 0.286 47 V C -0.069 175.880 176.094 -0.241 0.000 1.026 47 V CA -0.794 61.395 62.300 -0.186 0.000 0.868 47 V CB 1.086 32.929 31.823 0.033 0.000 0.982 47 V HN 0.658 nan 8.190 nan 0.000 0.443 48 H N 3.478 122.595 119.070 0.077 0.000 2.540 48 H HA 0.450 5.004 4.556 -0.003 0.000 0.264 48 H C -0.077 175.278 175.328 0.045 0.000 1.427 48 H CA -0.235 55.842 56.048 0.047 0.000 1.103 48 H CB 0.333 30.094 29.762 -0.003 0.000 1.572 48 H HN 0.595 nan 8.280 nan 0.000 0.511 49 E N 0.821 121.091 120.200 0.118 0.000 2.355 49 E HA 0.253 4.602 4.350 -0.003 0.000 0.261 49 E C 0.196 176.851 176.600 0.091 0.000 0.943 49 E CA -0.774 55.684 56.400 0.097 0.000 0.806 49 E CB 1.734 31.485 29.700 0.086 0.000 1.286 49 E HN 0.305 nan 8.360 nan 0.000 0.424 50 S N 0.072 115.817 115.700 0.075 0.000 2.585 50 S HA 0.057 4.526 4.470 -0.003 0.000 0.273 50 S C 1.142 175.788 174.600 0.077 0.000 1.339 50 S CA -0.557 57.684 58.200 0.069 0.000 1.028 50 S CB 0.663 63.895 63.200 0.053 0.000 0.906 50 S HN 0.487 nan 8.310 nan 0.000 0.528 51 L N 2.266 123.536 121.223 0.077 0.000 2.046 51 L HA 0.047 4.385 4.340 -0.003 0.000 0.208 51 L C 2.564 179.470 176.870 0.060 0.000 1.077 51 L CA 2.343 57.234 54.840 0.086 0.000 0.747 51 L CB -1.657 40.450 42.059 0.080 0.000 0.896 51 L HN 0.954 nan 8.230 nan 0.000 0.432 52 A N -0.825 122.023 122.820 0.046 0.000 1.908 52 A HA -0.233 4.086 4.320 -0.003 0.000 0.218 52 A C 2.002 179.604 177.584 0.030 0.000 1.181 52 A CA 1.926 53.982 52.037 0.031 0.000 0.627 52 A CB -0.835 18.182 19.000 0.029 0.000 0.818 52 A HN 0.521 nan 8.150 nan 0.000 0.445 53 D N -0.399 120.025 120.400 0.041 0.000 2.117 53 D HA -0.097 4.542 4.640 -0.003 0.000 0.197 53 D C 2.039 178.362 176.300 0.038 0.000 0.987 53 D CA 1.449 55.474 54.000 0.042 0.000 0.829 53 D CB -0.374 40.457 40.800 0.051 0.000 0.961 53 D HN 0.220 nan 8.370 nan 0.000 0.460 54 V N 0.633 120.581 119.914 0.056 0.000 2.453 54 V HA -0.207 3.912 4.120 -0.003 0.000 0.247 54 V C 2.375 178.459 176.094 -0.016 0.000 1.048 54 V CA 1.412 63.749 62.300 0.060 0.000 1.049 54 V CB -0.463 31.456 31.823 0.160 0.000 0.672 54 V HN 0.184 nan 8.190 nan 0.000 0.457 55 Q N -0.061 119.724 119.800 -0.025 0.000 2.170 55 Q HA -0.121 4.217 4.340 -0.003 0.000 0.203 55 Q C 2.345 178.293 176.000 -0.086 0.000 0.976 55 Q CA 1.552 57.306 55.803 -0.081 0.000 0.858 55 Q CB -0.384 28.324 28.738 -0.050 0.000 0.907 55 Q HN 0.670 nan 8.270 nan 0.000 0.433 56 A N 0.249 123.043 122.820 -0.043 0.000 2.070 56 A HA -0.106 4.213 4.320 -0.003 0.000 0.220 56 A C 2.175 179.722 177.584 -0.061 0.000 1.159 56 A CA 0.878 52.894 52.037 -0.034 0.000 0.656 56 A CB -0.395 18.608 19.000 0.004 0.000 0.800 56 A HN 0.215 nan 8.150 nan 0.000 0.453 57 V N -1.025 118.841 119.914 -0.080 0.000 2.594 57 V HA -0.289 3.830 4.120 -0.003 0.000 0.253 57 V C 2.301 178.290 176.094 -0.174 0.000 1.069 57 V CA 1.767 64.007 62.300 -0.100 0.000 1.082 57 V CB -1.057 30.718 31.823 -0.079 0.000 0.680 57 V HN 0.720 nan 8.190 nan 0.000 0.469 58 c N 0.667 119.101 118.600 -0.275 0.000 2.449 58 c HA -0.034 4.534 4.570 -0.003 0.000 0.283 58 c C 2.563 176.283 174.090 -0.617 0.000 1.453 58 c CA 1.106 57.091 56.329 -0.574 0.000 1.779 58 c CB -1.427 40.802 42.510 -0.469 0.000 1.779 58 c HN 0.737 nan 8.230 nan 0.000 0.546 59 S N -1.361 114.178 115.700 -0.269 0.000 2.578 59 S HA 0.182 4.650 4.470 -0.003 0.000 0.231 59 S C 0.566 175.155 174.600 -0.018 0.000 0.994 59 S CA -0.337 57.784 58.200 -0.132 0.000 0.956 59 S CB -0.018 63.157 63.200 -0.043 0.000 0.870 59 S HN 0.701 nan 8.310 nan 0.000 0.494 60 Q N 1.486 121.254 119.800 -0.054 0.000 3.052 60 Q HA 0.345 4.683 4.340 -0.003 0.000 0.218 60 Q C -0.137 175.816 176.000 -0.078 0.000 1.162 60 Q CA -0.598 55.126 55.803 -0.131 0.000 0.379 60 Q CB 0.134 28.611 28.738 -0.436 0.000 5.651 60 Q HN 0.237 nan 8.270 nan 0.000 0.323 61 K N 2.561 122.732 120.400 -0.382 0.000 2.310 61 K HA 0.049 4.367 4.320 -0.003 0.000 0.290 61 K C -0.622 175.966 176.600 -0.020 0.000 1.077 61 K CA 0.042 56.261 56.287 -0.113 0.000 0.922 61 K CB 0.091 32.481 32.500 -0.183 0.000 1.057 61 K HN 0.409 nan 8.250 nan 0.000 0.479 62 N N 3.965 122.678 118.700 0.021 0.000 2.452 62 N HA 0.066 4.804 4.740 -0.003 0.000 0.266 62 N C -0.649 174.730 175.510 -0.219 0.000 1.175 62 N CA -0.291 52.614 53.050 -0.242 0.000 0.945 62 N CB 0.663 39.089 38.487 -0.102 0.000 1.063 62 N HN 0.336 nan 8.380 nan 0.000 0.472 63 V N 0.407 120.139 119.914 -0.304 0.000 3.130 63 V HA 0.780 4.899 4.120 -0.003 0.000 0.310 63 V C -0.082 175.895 176.094 -0.195 0.000 1.158 63 V CA -1.276 60.910 62.300 -0.191 0.000 1.029 63 V CB 0.990 32.722 31.823 -0.152 0.000 1.057 63 V HN 0.679 nan 8.190 nan 0.000 0.436 64 A N 0.763 123.507 122.820 -0.126 0.000 2.462 64 A HA 0.546 4.864 4.320 -0.003 0.000 0.243 64 A C 0.396 177.926 177.584 -0.090 0.000 1.076 64 A CA -0.046 51.932 52.037 -0.099 0.000 0.773 64 A CB -0.265 18.697 19.000 -0.064 0.000 1.010 64 A HN 1.165 nan 8.150 nan 0.000 0.493 65 c N 1.699 120.255 118.600 -0.073 0.000 2.520 65 c HA 0.258 4.827 4.570 -0.003 0.000 0.376 65 c C 2.003 176.081 174.090 -0.020 0.000 1.268 65 c CA -0.592 55.713 56.329 -0.040 0.000 2.414 65 c CB 0.633 43.134 42.510 -0.016 0.000 2.521 65 c HN 1.048 nan 8.230 nan 0.000 0.618 66 K N 1.680 122.083 120.400 0.006 0.000 2.152 66 K HA -0.171 4.147 4.320 -0.003 0.000 0.206 66 K C 1.537 178.138 176.600 0.003 0.000 1.048 66 K CA 1.836 58.129 56.287 0.010 0.000 0.933 66 K CB -0.169 32.352 32.500 0.036 0.000 0.721 66 K HN 0.764 nan 8.250 nan 0.000 0.447 67 N N -0.177 118.522 118.700 -0.002 0.000 2.521 67 N HA -0.040 4.698 4.740 -0.003 0.000 0.188 67 N C 0.998 176.495 175.510 -0.021 0.000 1.146 67 N CA 1.164 54.204 53.050 -0.017 0.000 0.893 67 N CB 0.440 38.903 38.487 -0.039 0.000 0.975 67 N HN 0.282 nan 8.380 nan 0.000 0.451 68 G N -0.815 107.972 108.800 -0.022 0.000 2.217 68 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.246 68 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.246 68 G C -0.084 174.799 174.900 -0.029 0.000 0.990 68 G CA 0.201 45.287 45.100 -0.024 0.000 0.627 68 G HN 0.503 nan 8.290 nan 0.000 0.522 69 Q N -0.059 119.721 119.800 -0.032 0.000 2.396 69 Q HA 0.498 4.836 4.340 -0.003 0.000 0.221 69 Q C 1.561 177.533 176.000 -0.045 0.000 1.025 69 Q CA 0.638 56.422 55.803 -0.031 0.000 0.946 69 Q CB 0.596 29.317 28.738 -0.029 0.000 1.224 69 Q HN 0.450 nan 8.270 nan 0.000 0.539 70 T N -2.806 111.722 114.554 -0.043 0.000 3.092 70 T HA 0.035 4.383 4.350 -0.003 0.000 0.258 70 T C 0.448 175.080 174.700 -0.115 0.000 1.031 70 T CA -0.363 61.691 62.100 -0.076 0.000 0.925 70 T CB -0.089 68.747 68.868 -0.053 0.000 1.036 70 T HN 0.570 nan 8.240 nan 0.000 0.544 71 N N 0.979 119.641 118.700 -0.063 0.000 2.466 71 N HA 0.145 4.883 4.740 -0.003 0.000 0.251 71 N C -0.551 174.864 175.510 -0.157 0.000 1.164 71 N CA -0.435 52.611 53.050 -0.007 0.000 0.888 71 N CB -0.881 37.699 38.487 0.154 0.000 1.177 71 N HN 0.292 nan 8.380 nan 0.000 0.498 72 c N 0.629 118.977 118.600 -0.420 0.000 2.435 72 c HA 0.605 5.173 4.570 -0.003 0.000 0.333 72 c C -0.744 172.868 174.090 -0.797 0.000 1.202 72 c CA -0.487 55.608 56.329 -0.390 0.000 1.830 72 c CB -0.117 42.271 42.510 -0.205 0.000 2.326 72 c HN 0.450 nan 8.230 nan 0.000 0.507 73 Y N 0.822 121.048 120.300 -0.124 0.000 2.492 73 Y HA 0.514 5.062 4.550 -0.003 0.000 0.346 73 Y C -0.071 175.721 175.900 -0.181 0.000 0.997 73 Y CA -0.539 57.477 58.100 -0.140 0.000 1.025 73 Y CB 1.209 39.589 38.460 -0.134 0.000 1.263 73 Y HN 0.603 nan 8.280 nan 0.000 0.454 74 Q N 1.838 121.580 119.800 -0.098 0.000 2.282 74 Q HA 0.518 4.857 4.340 -0.003 0.000 0.260 74 Q C -0.620 175.272 176.000 -0.180 0.000 0.964 74 Q CA -0.895 54.831 55.803 -0.129 0.000 0.880 74 Q CB 1.385 30.044 28.738 -0.132 0.000 1.286 74 Q HN 0.812 nan 8.270 nan 0.000 0.445 75 S N 2.921 118.572 115.700 -0.081 0.000 2.549 75 S HA 0.055 4.524 4.470 -0.003 0.000 0.283 75 S C 0.363 174.987 174.600 0.039 0.000 1.320 75 S CA -0.301 57.863 58.200 -0.059 0.000 1.058 75 S CB 0.359 63.573 63.200 0.023 0.000 0.882 75 S HN 0.665 nan 8.310 nan 0.000 0.498 76 Y N 2.351 122.736 120.300 0.142 0.000 2.242 76 Y HA 0.058 4.608 4.550 0.000 0.000 0.291 76 Y C 1.634 177.666 175.900 0.221 0.000 1.137 76 Y CA 0.517 58.700 58.100 0.138 0.000 1.181 76 Y CB -0.514 37.994 38.460 0.079 0.000 0.989 76 Y HN 0.589 nan 8.280 nan 0.000 0.527 77 S N -0.638 115.236 115.700 0.290 0.000 2.690 77 S HA 0.390 4.858 4.470 -0.003 0.000 0.291 77 S C 0.168 174.725 174.600 -0.072 0.000 1.138 77 S CA -0.747 57.543 58.200 0.150 0.000 1.013 77 S CB 1.316 64.571 63.200 0.092 0.000 1.053 77 S HN 0.265 nan 8.310 nan 0.000 0.539 78 T N 0.014 114.420 114.554 -0.246 0.000 2.904 78 T HA 0.644 4.992 4.350 -0.003 0.000 0.290 78 T C -0.213 174.408 174.700 -0.132 0.000 1.018 78 T CA -0.544 61.322 62.100 -0.390 0.000 1.075 78 T CB 0.123 68.811 68.868 -0.301 0.000 0.986 78 T HN 0.472 nan 8.240 nan 0.000 0.523 79 M N 1.414 120.962 119.600 -0.086 0.000 2.644 79 M HA 0.407 4.886 4.480 -0.003 0.000 0.304 79 M C 0.008 176.323 176.300 0.024 0.000 1.215 79 M CA -0.929 54.370 55.300 -0.001 0.000 0.871 79 M CB 2.641 35.262 32.600 0.034 0.000 1.740 79 M HN 0.707 nan 8.290 nan 0.000 0.464 80 S N 2.746 118.483 115.700 0.063 0.000 2.448 80 S HA 0.639 5.107 4.470 -0.003 0.000 0.279 80 S C -0.700 173.996 174.600 0.161 0.000 1.195 80 S CA -0.648 57.617 58.200 0.108 0.000 1.051 80 S CB -0.325 62.950 63.200 0.125 0.000 0.948 80 S HN 0.531 nan 8.310 nan 0.000 0.493 81 I N 1.738 122.391 120.570 0.138 0.000 3.145 81 I HA 0.734 4.902 4.170 -0.003 0.000 0.313 81 I C -0.829 175.363 176.117 0.125 0.000 1.122 81 I CA -0.806 60.533 61.300 0.064 0.000 0.987 81 I CB 2.494 40.515 38.000 0.035 0.000 1.236 81 I HN 0.303 nan 8.210 nan 0.000 0.453 82 T N 1.489 116.102 114.554 0.100 0.000 2.881 82 T HA 0.344 4.692 4.350 -0.003 0.000 0.291 82 T C -1.162 173.617 174.700 0.132 0.000 0.990 82 T CA -0.392 61.809 62.100 0.168 0.000 0.976 82 T CB 1.097 70.132 68.868 0.278 0.000 0.970 82 T HN 0.510 nan 8.240 nan 0.000 0.438 83 D N 1.869 122.327 120.400 0.096 0.000 2.225 83 D HA 0.366 5.004 4.640 -0.003 0.000 0.248 83 D C -0.422 175.948 176.300 0.117 0.000 1.096 83 D CA -0.183 53.855 54.000 0.063 0.000 0.863 83 D CB 1.206 42.038 40.800 0.053 0.000 1.156 83 D HN 0.496 nan 8.370 nan 0.000 0.450 84 c N 2.948 121.605 118.600 0.094 0.000 2.298 84 c HA 0.546 5.115 4.570 -0.003 0.000 0.323 84 c C 0.465 174.675 174.090 0.199 0.000 1.284 84 c CA -0.744 55.669 56.329 0.140 0.000 1.577 84 c CB 0.282 42.790 42.510 -0.004 0.000 2.249 84 c HN 0.472 nan 8.230 nan 0.000 0.497 85 R N 1.801 122.473 120.500 0.286 0.000 2.513 85 R HA 0.328 4.667 4.340 -0.003 0.000 0.301 85 R C -0.335 176.095 176.300 0.218 0.000 0.968 85 R CA -0.227 56.012 56.100 0.231 0.000 0.872 85 R CB 0.821 31.197 30.300 0.127 0.000 1.177 85 R HN 0.848 nan 8.270 nan 0.000 0.444 86 E N 2.156 122.423 120.200 0.111 0.000 2.414 86 E HA 0.006 4.354 4.350 -0.003 0.000 0.263 86 E C -0.360 176.162 176.600 -0.130 0.000 1.000 86 E CA 0.234 56.502 56.400 -0.220 0.000 0.914 86 E CB 0.653 30.249 29.700 -0.174 0.000 0.948 86 E HN 0.692 nan 8.360 nan 0.000 0.444 87 T N 0.680 115.126 114.554 -0.180 0.000 2.849 87 T HA 0.387 4.735 4.350 -0.003 0.000 0.276 87 T C 1.258 175.910 174.700 -0.080 0.000 0.971 87 T CA -0.318 61.728 62.100 -0.089 0.000 0.949 87 T CB 1.459 70.286 68.868 -0.067 0.000 1.093 87 T HN 0.450 nan 8.240 nan 0.000 0.545 88 G N 0.512 109.284 108.800 -0.046 0.000 2.404 88 G HA2 -0.182 3.777 3.960 -0.003 0.000 0.215 88 G HA3 -0.182 3.777 3.960 -0.003 0.000 0.215 88 G C 1.773 176.650 174.900 -0.039 0.000 1.174 88 G CA 0.969 46.048 45.100 -0.035 0.000 0.780 88 G HN 1.041 nan 8.290 nan 0.000 0.537 89 S N -0.100 115.576 115.700 -0.040 0.000 2.537 89 S HA 0.072 4.541 4.470 -0.003 0.000 0.240 89 S C 1.337 175.905 174.600 -0.053 0.000 0.981 89 S CA 0.798 58.975 58.200 -0.038 0.000 0.948 89 S CB -0.317 62.864 63.200 -0.032 0.000 0.759 89 S HN 0.200 nan 8.310 nan 0.000 0.531 90 S N 2.178 117.829 115.700 -0.081 0.000 2.466 90 S HA 0.297 4.766 4.470 -0.003 0.000 0.286 90 S C -0.577 173.991 174.600 -0.053 0.000 1.221 90 S CA -0.354 57.781 58.200 -0.108 0.000 1.091 90 S CB -0.180 62.900 63.200 -0.201 0.000 0.956 90 S HN 0.255 nan 8.310 nan 0.000 0.501 91 K N 4.535 124.918 120.400 -0.028 0.000 2.502 91 K HA 0.173 4.492 4.320 -0.003 0.000 0.254 91 K C -0.912 175.715 176.600 0.044 0.000 0.947 91 K CA -0.666 55.630 56.287 0.015 0.000 0.834 91 K CB 1.119 33.621 32.500 0.005 0.000 1.112 91 K HN 0.753 nan 8.250 nan 0.000 0.427 92 Y N 5.489 125.774 120.300 -0.026 0.000 2.811 92 Y HA -0.020 4.529 4.550 -0.003 0.000 0.334 92 Y C -0.868 175.027 175.900 -0.009 0.000 1.247 92 Y CA -0.432 57.661 58.100 -0.012 0.000 1.526 92 Y CB 0.778 39.235 38.460 -0.005 0.000 1.284 92 Y HN 0.488 nan 8.280 nan 0.000 0.586 93 P HA 0.026 nan 4.420 nan 0.000 0.249 93 P C -0.982 176.098 177.300 -0.368 0.000 1.229 93 P CA 0.488 62.996 63.100 -0.986 0.000 0.788 93 P CB 0.050 31.246 31.700 -0.840 0.000 1.072 94 N N 0.295 118.881 118.700 -0.190 0.000 3.188 94 N HA 0.134 4.873 4.740 -0.003 0.000 0.279 94 N C -0.277 175.193 175.510 -0.067 0.000 1.213 94 N CA -0.363 52.627 53.050 -0.101 0.000 1.138 94 N CB -0.312 38.130 38.487 -0.075 0.000 1.417 94 N HN 0.113 nan 8.380 nan 0.000 0.526 95 c N 1.435 120.009 118.600 -0.042 0.000 2.653 95 c HA 0.562 5.131 4.570 -0.003 0.000 0.421 95 c C 1.037 175.045 174.090 -0.137 0.000 1.334 95 c CA -0.807 55.481 56.329 -0.068 0.000 1.885 95 c CB -1.024 41.539 42.510 0.088 0.000 2.645 95 c HN 0.579 nan 8.230 nan 0.000 0.601 96 A N 3.004 125.618 122.820 -0.343 0.000 2.371 96 A HA 0.838 5.157 4.320 -0.003 0.000 0.311 96 A C -1.375 175.872 177.584 -0.561 0.000 1.068 96 A CA -0.374 51.503 52.037 -0.268 0.000 0.744 96 A CB 0.735 19.651 19.000 -0.139 0.000 1.239 96 A HN 0.812 nan 8.150 nan 0.000 0.435 97 Y N 0.418 120.732 120.300 0.023 0.000 2.545 97 Y HA 0.565 5.114 4.550 -0.002 0.000 0.348 97 Y C 0.179 176.104 175.900 0.041 0.000 1.002 97 Y CA -0.661 57.460 58.100 0.035 0.000 1.039 97 Y CB 2.343 40.830 38.460 0.043 0.000 1.271 97 Y HN 0.698 nan 8.280 nan 0.000 0.467 98 K N 1.122 121.646 120.400 0.207 0.000 2.185 98 K HA 0.495 4.814 4.320 -0.003 0.000 0.269 98 K C -1.109 175.598 176.600 0.178 0.000 0.987 98 K CA -0.378 55.995 56.287 0.145 0.000 0.865 98 K CB 0.958 33.517 32.500 0.098 0.000 1.090 98 K HN 0.697 nan 8.250 nan 0.000 0.450 99 T N 3.140 117.787 114.554 0.155 0.000 2.744 99 T HA 0.261 4.610 4.350 -0.003 0.000 0.291 99 T C -0.934 173.834 174.700 0.113 0.000 0.957 99 T CA -0.323 61.878 62.100 0.168 0.000 1.002 99 T CB 1.189 70.169 68.868 0.186 0.000 0.919 99 T HN 0.545 nan 8.240 nan 0.000 0.468 100 T N 3.655 118.274 114.554 0.109 0.000 2.890 100 T HA 0.360 4.709 4.350 -0.003 0.000 0.295 100 T C -0.440 174.297 174.700 0.061 0.000 0.993 100 T CA -0.789 61.354 62.100 0.072 0.000 0.979 100 T CB 1.684 70.594 68.868 0.069 0.000 0.967 100 T HN 0.465 nan 8.240 nan 0.000 0.441 101 Q N 2.409 122.227 119.800 0.031 0.000 2.259 101 Q HA 0.770 5.108 4.340 -0.003 0.000 0.246 101 Q C -0.826 175.191 176.000 0.029 0.000 0.920 101 Q CA -0.275 55.541 55.803 0.021 0.000 0.895 101 Q CB 0.974 29.693 28.738 -0.030 0.000 1.220 101 Q HN 0.921 nan 8.270 nan 0.000 0.439 102 A N 3.451 126.295 122.820 0.040 0.000 2.586 102 A HA 0.612 4.931 4.320 -0.003 0.000 0.290 102 A C -1.576 176.028 177.584 0.034 0.000 1.086 102 A CA -0.881 51.177 52.037 0.035 0.000 0.665 102 A CB 1.386 20.411 19.000 0.043 0.000 1.279 102 A HN 0.761 nan 8.150 nan 0.000 0.423 103 N N 0.904 119.615 118.700 0.018 0.000 2.491 103 N HA 0.511 5.250 4.740 -0.003 0.000 0.274 103 N C -1.311 174.180 175.510 -0.032 0.000 1.023 103 N CA -0.134 52.914 53.050 -0.004 0.000 0.902 103 N CB 1.530 40.010 38.487 -0.012 0.000 1.267 103 N HN 0.605 nan 8.380 nan 0.000 0.503 104 K N 0.511 120.878 120.400 -0.054 0.000 2.533 104 K HA 0.378 4.696 4.320 -0.003 0.000 0.284 104 K C -0.954 175.529 176.600 -0.194 0.000 1.025 104 K CA -0.807 55.425 56.287 -0.091 0.000 0.900 104 K CB 1.847 34.367 32.500 0.034 0.000 1.519 104 K HN 0.368 nan 8.250 nan 0.000 0.432 105 H N 1.429 120.518 119.070 0.032 0.000 2.652 105 H HA 0.239 4.793 4.556 -0.003 0.000 0.349 105 H C 0.010 175.326 175.328 -0.019 0.000 1.099 105 H CA 0.034 56.085 56.048 0.005 0.000 1.417 105 H CB 0.589 30.343 29.762 -0.012 0.000 1.457 105 H HN 0.470 nan 8.280 nan 0.000 0.568 106 I N 0.228 120.809 120.570 0.019 0.000 2.607 106 I HA 0.527 4.696 4.170 -0.003 0.000 0.305 106 I C -0.531 175.444 176.117 -0.237 0.000 0.995 106 I CA -0.954 60.270 61.300 -0.125 0.000 1.148 106 I CB 1.667 39.633 38.000 -0.057 0.000 1.323 106 I HN 0.322 nan 8.210 nan 0.000 0.461 107 I N 5.722 126.011 120.570 -0.468 0.000 2.418 107 I HA 0.456 4.624 4.170 -0.003 0.000 0.287 107 I C -0.489 175.314 176.117 -0.524 0.000 1.008 107 I CA -0.902 60.179 61.300 -0.366 0.000 1.104 107 I CB 1.965 39.806 38.000 -0.265 0.000 1.264 107 I HN 0.551 nan 8.210 nan 0.000 0.438 108 V N 2.811 122.532 119.914 -0.321 0.000 2.769 108 V HA 0.925 5.044 4.120 -0.003 0.000 0.312 108 V C -0.003 176.028 176.094 -0.105 0.000 1.061 108 V CA -0.709 61.429 62.300 -0.270 0.000 0.931 108 V CB 1.677 33.357 31.823 -0.239 0.000 1.010 108 V HN 0.731 nan 8.190 nan 0.000 0.433 109 A N 2.231 125.037 122.820 -0.022 0.000 2.310 109 A HA 0.787 5.105 4.320 -0.003 0.000 0.299 109 A C -0.084 177.456 177.584 -0.073 0.000 1.147 109 A CA -0.297 51.767 52.037 0.046 0.000 0.818 109 A CB 0.512 19.616 19.000 0.174 0.000 1.096 109 A HN 1.183 nan 8.150 nan 0.000 0.495 110 c N 1.043 119.567 118.600 -0.126 0.000 2.707 110 c HA 0.916 5.485 4.570 -0.003 0.000 0.313 110 c C -0.326 173.466 174.090 -0.497 0.000 1.209 110 c CA -0.447 55.586 56.329 -0.492 0.000 1.635 110 c CB 1.320 43.216 42.510 -1.024 0.000 2.206 110 c HN 1.030 nan 8.230 nan 0.000 0.485 111 E N 0.650 120.569 120.200 -0.468 0.000 2.409 111 E HA 0.600 4.948 4.350 -0.003 0.000 0.280 111 E C -0.407 176.236 176.600 0.072 0.000 1.079 111 E CA -0.301 56.075 56.400 -0.040 0.000 0.840 111 E CB 1.117 30.849 29.700 0.054 0.000 1.309 111 E HN 1.697 nan 8.360 nan 0.000 0.447 112 G N 0.988 109.917 108.800 0.215 0.000 2.631 112 G HA2 -0.047 3.911 3.960 -0.003 0.000 0.504 112 G HA3 -0.047 3.911 3.960 -0.003 0.000 0.504 112 G C -1.311 173.682 174.900 0.156 0.000 1.306 112 G CA -0.313 44.868 45.100 0.135 0.000 0.897 112 G HN 0.817 nan 8.290 nan 0.000 0.520 113 N N 1.243 119.992 118.700 0.082 0.000 2.540 113 N HA 0.639 5.378 4.740 -0.003 0.000 0.275 113 N C -1.322 174.212 175.510 0.041 0.000 1.053 113 N CA -0.876 52.209 53.050 0.059 0.000 0.876 113 N CB 1.328 39.834 38.487 0.031 0.000 1.284 113 N HN 0.749 nan 8.380 nan 0.000 0.518 114 P HA 0.131 nan 4.420 nan 0.000 0.272 114 P C -0.890 176.473 177.300 0.105 0.000 1.240 114 P CA -0.226 62.908 63.100 0.057 0.000 0.791 114 P CB 0.557 32.276 31.700 0.033 0.000 0.978 115 Y N 1.693 121.955 120.300 -0.063 0.000 2.637 115 Y HA 0.293 4.841 4.550 -0.003 0.000 0.350 115 Y C 0.312 176.143 175.900 -0.116 0.000 1.069 115 Y CA -0.295 57.753 58.100 -0.088 0.000 1.397 115 Y CB -0.436 37.956 38.460 -0.114 0.000 1.163 115 Y HN 0.219 nan 8.280 nan 0.000 0.527 116 V N 4.284 124.060 119.914 -0.229 0.000 3.074 116 V HA 0.763 4.882 4.120 -0.003 0.000 0.314 116 V C -2.931 172.919 176.094 -0.408 0.000 1.117 116 V CA -3.346 58.793 62.300 -0.269 0.000 1.014 116 V CB 2.032 33.768 31.823 -0.145 0.000 1.057 116 V HN 0.463 nan 8.190 nan 0.000 0.438 117 P HA 0.347 nan 4.420 nan 0.000 0.276 117 P C 0.374 177.285 177.300 -0.649 0.000 1.230 117 P CA 0.157 62.797 63.100 -0.766 0.000 0.776 117 P CB 1.151 32.040 31.700 -1.352 0.000 0.888 118 V N -0.567 119.152 119.914 -0.324 0.000 3.451 118 V HA 0.395 4.513 4.120 -0.003 0.000 0.288 118 V C -0.064 176.241 176.094 0.351 0.000 1.502 118 V CA 0.276 62.598 62.300 0.036 0.000 1.026 118 V CB -0.902 30.934 31.823 0.023 0.000 0.840 118 V HN 0.639 nan 8.190 nan 0.000 0.437 119 H N -0.425 118.784 119.070 0.231 0.000 3.086 119 H HA 0.562 5.116 4.556 -0.003 0.000 0.353 119 H C -2.126 173.381 175.328 0.298 0.000 1.134 119 H CA -0.795 55.441 56.048 0.313 0.000 1.248 119 H CB 1.755 31.598 29.762 0.134 0.000 1.878 119 H HN 0.127 nan 8.280 nan 0.000 0.527 120 F N 4.483 124.144 119.950 -0.483 0.000 2.391 120 F HA 0.230 4.756 4.527 -0.002 0.000 0.359 120 F C 0.448 175.718 175.800 -0.885 0.000 1.122 120 F CA -0.115 57.518 58.000 -0.610 0.000 1.120 120 F CB 1.075 39.501 39.000 -0.957 0.000 1.142 120 F HN 0.808 nan 8.300 nan 0.000 0.483 121 D N 3.461 123.379 120.400 -0.804 0.000 2.269 121 D HA 0.370 5.008 4.640 -0.003 0.000 0.220 121 D C -0.240 175.937 176.300 -0.205 0.000 0.962 121 D CA 1.085 54.834 54.000 -0.418 0.000 0.884 121 D CB 0.486 41.171 40.800 -0.192 0.000 1.023 121 D HN 0.581 nan 8.370 nan 0.000 0.484 122 A N -1.129 121.469 122.820 -0.369 0.000 2.566 122 A HA 0.594 4.912 4.320 -0.003 0.000 0.290 122 A C -1.408 176.070 177.584 -0.176 0.000 1.071 122 A CA -0.284 51.674 52.037 -0.133 0.000 0.658 122 A CB 0.893 19.845 19.000 -0.080 0.000 1.285 122 A HN 0.169 nan 8.150 nan 0.000 0.427 123 S N -0.623 115.100 115.700 0.039 0.000 2.548 123 S HA 0.907 5.375 4.470 -0.003 0.000 0.286 123 S C -0.322 174.320 174.600 0.069 0.000 1.098 123 S CA 0.017 58.263 58.200 0.076 0.000 0.930 123 S CB 1.127 64.453 63.200 0.210 0.000 1.070 123 S HN 2.358 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.969 119.914 0.092 0.000 2.409 124 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 124 V CA 0.000 62.361 62.300 0.102 0.000 1.235 124 V CB 0.000 31.856 31.823 0.056 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556