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 1qpv_1_A DATA FIRST_RESID 6 DATA SEQUENCE VAVADESLTA FNDLKLGKKY KFILFGLNDA KTEIVVKETS TDPSYDAFLE DATA SEQUENCE KLPENDCLYA IYDFEYEING NEGKRSKIVF FTWSPDTAPV RSKMVYASSK DATA SEQUENCE DALRRALNGV STDVQGTDFS EVSYDSVLER VSRG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.092 176.094 -0.003 0.000 1.182 6 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 6 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 7 A N 0.434 123.255 122.820 0.001 0.000 2.483 7 A HA 0.847 5.167 4.320 0.000 0.000 0.294 7 A C -1.845 175.745 177.584 0.010 0.000 1.077 7 A CA 0.233 52.271 52.037 0.002 0.000 0.633 7 A CB 1.306 20.309 19.000 0.006 0.000 1.318 7 A HN 1.997 nan 8.150 nan 0.000 0.455 8 V N 0.490 120.409 119.914 0.009 0.000 2.540 8 V HA 0.709 4.829 4.120 0.000 0.000 0.302 8 V C 0.491 176.610 176.094 0.041 0.000 1.035 8 V CA 0.028 62.340 62.300 0.019 0.000 0.873 8 V CB 1.203 33.015 31.823 -0.019 0.000 0.992 8 V HN 2.205 nan 8.190 nan 0.000 0.428 9 A N 3.963 126.826 122.820 0.072 0.000 2.546 9 A HA 0.134 4.454 4.320 0.000 0.000 0.243 9 A C 1.123 178.757 177.584 0.083 0.000 1.063 9 A CA 0.729 52.814 52.037 0.080 0.000 0.757 9 A CB -0.101 18.963 19.000 0.106 0.000 0.991 9 A HN 1.122 nan 8.150 nan 0.000 0.503 10 D N 1.537 121.978 120.400 0.068 0.000 2.311 10 D HA -0.184 4.456 4.640 0.000 0.000 0.212 10 D C 1.434 177.789 176.300 0.092 0.000 0.972 10 D CA 2.018 56.059 54.000 0.069 0.000 0.887 10 D CB 0.155 40.988 40.800 0.054 0.000 0.915 10 D HN 0.814 nan 8.370 nan 0.000 0.497 11 E N -0.940 119.321 120.200 0.102 0.000 2.318 11 E HA 0.040 4.390 4.350 0.000 0.000 0.193 11 E C 1.902 178.606 176.600 0.174 0.000 0.998 11 E CA 0.383 56.854 56.400 0.118 0.000 0.859 11 E CB -0.224 29.532 29.700 0.093 0.000 0.812 11 E HN 0.022 nan 8.360 nan 0.000 0.492 12 S N 1.034 116.856 115.700 0.203 0.000 2.356 12 S HA -0.131 4.339 4.470 0.000 0.000 0.223 12 S C 1.903 176.722 174.600 0.364 0.000 1.032 12 S CA 1.499 59.901 58.200 0.337 0.000 1.005 12 S CB -0.199 63.164 63.200 0.271 0.000 0.867 12 S HN 0.394 nan 8.310 nan 0.000 0.449 13 L N -0.006 121.353 121.223 0.226 0.000 2.156 13 L HA 0.194 4.534 4.340 0.000 0.000 0.208 13 L C 2.321 179.376 176.870 0.307 0.000 1.095 13 L CA 1.587 56.580 54.840 0.256 0.000 0.770 13 L CB -1.765 40.390 42.059 0.159 0.000 0.914 13 L HN 0.052 nan 8.230 nan 0.000 0.439 14 T N 0.523 115.213 114.554 0.226 0.000 2.803 14 T HA -0.111 4.239 4.350 0.000 0.000 0.269 14 T C 2.030 176.874 174.700 0.239 0.000 1.052 14 T CA 1.520 63.734 62.100 0.190 0.000 1.136 14 T CB -0.361 68.592 68.868 0.142 0.000 0.864 14 T HN 0.550 nan 8.240 nan 0.000 0.467 15 A N 0.512 123.519 122.820 0.311 0.000 1.970 15 A HA 0.110 4.430 4.320 0.000 0.000 0.216 15 A C 1.913 179.782 177.584 0.476 0.000 1.170 15 A CA 0.749 53.027 52.037 0.402 0.000 0.645 15 A CB -0.681 18.449 19.000 0.217 0.000 0.816 15 A HN 0.497 nan 8.150 nan 0.000 0.447 16 F N 1.551 121.687 119.950 0.310 0.000 2.163 16 F HA -0.073 4.454 4.527 0.000 0.000 0.297 16 F C 1.578 177.491 175.800 0.189 0.000 1.094 16 F CA 1.668 59.838 58.000 0.283 0.000 1.290 16 F CB -0.318 38.833 39.000 0.251 0.000 1.017 16 F HN 0.190 nan 8.300 nan 0.000 0.483 17 N N 0.697 119.412 118.700 0.024 0.000 2.453 17 N HA -0.132 4.608 4.740 0.000 0.000 0.183 17 N C 1.267 176.714 175.510 -0.106 0.000 1.041 17 N CA 1.204 54.182 53.050 -0.121 0.000 0.900 17 N CB -0.421 38.081 38.487 0.026 0.000 0.961 17 N HN 0.383 nan 8.380 nan 0.000 0.443 18 D N 0.012 120.399 120.400 -0.021 0.000 2.197 18 D HA 0.001 4.641 4.640 0.000 0.000 0.212 18 D C 1.960 178.170 176.300 -0.150 0.000 0.963 18 D CA 0.223 54.176 54.000 -0.077 0.000 0.864 18 D CB -0.091 40.680 40.800 -0.049 0.000 1.009 18 D HN 0.193 nan 8.370 nan 0.000 0.479 19 L N 0.615 121.804 121.223 -0.056 0.000 2.201 19 L HA -0.097 4.243 4.340 0.000 0.000 0.212 19 L C 2.040 178.853 176.870 -0.096 0.000 1.105 19 L CA 1.379 56.196 54.840 -0.039 0.000 0.775 19 L CB 0.045 42.218 42.059 0.188 0.000 0.913 19 L HN -0.114 nan 8.230 nan 0.000 0.440 20 K N 0.083 120.355 120.400 -0.213 0.000 2.017 20 K HA -0.045 4.275 4.320 0.000 0.000 0.207 20 K C 1.959 178.470 176.600 -0.149 0.000 1.035 20 K CA 1.292 57.435 56.287 -0.241 0.000 0.947 20 K CB -0.216 31.971 32.500 -0.522 0.000 0.749 20 K HN 0.342 nan 8.250 nan 0.000 0.443 21 L N -0.069 121.062 121.223 -0.154 0.000 2.313 21 L HA 0.085 4.425 4.340 0.000 0.000 0.214 21 L C 2.151 178.969 176.870 -0.087 0.000 1.119 21 L CA 0.993 55.775 54.840 -0.098 0.000 0.809 21 L CB -0.024 41.985 42.059 -0.085 0.000 0.933 21 L HN 0.486 nan 8.230 nan 0.000 0.449 22 G N -2.153 106.581 108.800 -0.110 0.000 3.044 22 G HA2 0.007 3.967 3.960 0.000 0.000 0.223 22 G HA3 0.007 3.967 3.960 0.000 0.000 0.223 22 G C 0.662 175.484 174.900 -0.131 0.000 1.123 22 G CA -0.258 44.773 45.100 -0.115 0.000 0.765 22 G HN 0.064 nan 8.290 nan 0.000 0.546 23 K N 0.025 120.350 120.400 -0.125 0.000 3.035 23 K HA -0.225 4.095 4.320 0.000 0.000 0.262 23 K C 1.413 177.904 176.600 -0.183 0.000 1.024 23 K CA 1.017 57.236 56.287 -0.113 0.000 0.748 23 K CB -1.153 31.305 32.500 -0.070 0.000 1.247 23 K HN 0.530 nan 8.250 nan 0.000 0.482 24 K N -0.259 119.951 120.400 -0.316 0.000 1.978 24 K HA -0.130 4.190 4.320 0.000 0.000 0.214 24 K C 0.632 176.907 176.600 -0.541 0.000 1.049 24 K CA 1.702 57.658 56.287 -0.551 0.000 0.939 24 K CB 0.050 31.962 32.500 -0.980 0.000 0.721 24 K HN 0.258 nan 8.250 nan 0.000 0.441 25 Y N -0.487 119.749 120.300 -0.108 0.000 2.496 25 Y HA 0.237 4.787 4.550 0.000 0.000 0.331 25 Y C 0.968 176.758 175.900 -0.184 0.000 1.140 25 Y CA -1.027 56.966 58.100 -0.178 0.000 1.166 25 Y CB 0.996 39.317 38.460 -0.231 0.000 1.249 25 Y HN -0.251 nan 8.280 nan 0.000 0.479 26 K N 1.305 121.648 120.400 -0.095 0.000 2.296 26 K HA 0.063 4.383 4.320 0.000 0.000 0.200 26 K C -0.742 175.721 176.600 -0.228 0.000 1.048 26 K CA 0.752 56.943 56.287 -0.161 0.000 0.966 26 K CB -0.115 32.321 32.500 -0.107 0.000 0.754 26 K HN 0.732 nan 8.250 nan 0.000 0.466 27 F N -2.319 117.488 119.950 -0.238 0.000 2.900 27 F HA 0.507 5.034 4.527 0.000 0.000 0.321 27 F C -1.425 174.306 175.800 -0.115 0.000 1.160 27 F CA -1.630 56.233 58.000 -0.228 0.000 0.890 27 F CB 0.926 39.647 39.000 -0.464 0.000 1.334 27 F HN -0.283 nan 8.300 nan 0.000 0.459 28 I N 1.618 122.271 120.570 0.137 0.000 2.865 28 I HA 0.531 4.701 4.170 0.000 0.000 0.302 28 I C -1.485 174.571 176.117 -0.101 0.000 1.140 28 I CA -1.027 60.136 61.300 -0.228 0.000 1.021 28 I CB 2.473 40.174 38.000 -0.498 0.000 1.233 28 I HN 0.573 nan 8.210 nan 0.000 0.427 29 L N 4.737 125.776 121.223 -0.306 0.000 2.401 29 L HA 0.487 4.827 4.340 0.000 0.000 0.263 29 L C -0.788 175.957 176.870 -0.209 0.000 1.004 29 L CA -0.208 54.577 54.840 -0.092 0.000 0.881 29 L CB 0.572 42.666 42.059 0.059 0.000 1.219 29 L HN 0.352 nan 8.230 nan 0.000 0.441 30 F N 0.727 120.793 119.950 0.194 0.000 2.291 30 F HA 0.884 5.411 4.527 -0.000 0.000 0.305 30 F C 1.115 177.031 175.800 0.194 0.000 1.171 30 F CA -0.656 57.468 58.000 0.207 0.000 1.090 30 F CB 1.013 40.197 39.000 0.306 0.000 1.436 30 F HN 0.375 nan 8.300 nan 0.000 0.509 31 G N 0.100 109.147 108.800 0.412 0.000 2.386 31 G HA2 0.349 4.309 3.960 0.000 0.000 0.302 31 G HA3 0.349 4.309 3.960 0.000 0.000 0.302 31 G C -1.999 172.977 174.900 0.126 0.000 1.629 31 G CA -1.154 44.117 45.100 0.286 0.000 0.917 31 G HN 0.390 nan 8.290 nan 0.000 0.676 32 L N 2.042 123.187 121.223 -0.130 0.000 2.559 32 L HA 0.104 4.444 4.340 0.000 0.000 0.282 32 L C 1.176 178.043 176.870 -0.006 0.000 1.232 32 L CA -0.243 54.516 54.840 -0.134 0.000 0.885 32 L CB -0.497 41.366 42.059 -0.326 0.000 1.131 32 L HN 0.876 nan 8.230 nan 0.000 0.498 33 N N 1.722 120.429 118.700 0.012 0.000 2.288 33 N HA -0.045 4.695 4.740 0.000 0.000 0.237 33 N C 0.600 176.122 175.510 0.019 0.000 1.311 33 N CA 0.042 53.109 53.050 0.028 0.000 0.909 33 N CB -0.011 38.494 38.487 0.030 0.000 1.167 33 N HN 0.575 nan 8.380 nan 0.000 0.476 34 D N -1.983 118.431 120.400 0.024 0.000 2.265 34 D HA -0.129 4.511 4.640 0.000 0.000 0.208 34 D C 1.126 177.434 176.300 0.014 0.000 0.977 34 D CA 1.412 55.424 54.000 0.021 0.000 0.871 34 D CB -0.166 40.646 40.800 0.020 0.000 0.925 34 D HN 0.609 nan 8.370 nan 0.000 0.485 35 A N -0.292 122.534 122.820 0.010 0.000 2.220 35 A HA 0.240 4.560 4.320 0.000 0.000 0.211 35 A C 0.693 178.276 177.584 -0.001 0.000 1.176 35 A CA -0.057 51.984 52.037 0.006 0.000 0.834 35 A CB -0.259 18.746 19.000 0.008 0.000 0.868 35 A HN 0.073 nan 8.150 nan 0.000 0.488 36 K N -0.913 119.482 120.400 -0.009 0.000 3.939 36 K HA -0.132 4.188 4.320 0.000 0.000 0.281 36 K C 0.275 176.861 176.600 -0.023 0.000 0.981 36 K CA 1.012 57.282 56.287 -0.029 0.000 0.833 36 K CB -1.690 30.793 32.500 -0.029 0.000 1.501 36 K HN 0.441 nan 8.250 nan 0.000 0.445 37 T N -0.979 113.566 114.554 -0.015 0.000 3.524 37 T HA 0.138 4.488 4.350 0.000 0.000 0.300 37 T C -0.946 173.755 174.700 0.003 0.000 0.872 37 T CA -0.036 62.061 62.100 -0.006 0.000 0.888 37 T CB 0.194 69.062 68.868 -0.000 0.000 1.216 37 T HN 0.384 nan 8.240 nan 0.000 0.724 38 E N 0.514 120.719 120.200 0.008 0.000 2.430 38 E HA 0.442 4.792 4.350 0.000 0.000 0.279 38 E C -1.351 175.279 176.600 0.049 0.000 1.003 38 E CA -0.839 55.578 56.400 0.028 0.000 0.801 38 E CB 2.083 31.804 29.700 0.035 0.000 1.313 38 E HN 0.191 nan 8.360 nan 0.000 0.459 39 I N 2.575 123.193 120.570 0.080 0.000 2.388 39 I HA 0.270 4.440 4.170 0.000 0.000 0.281 39 I C -0.496 175.738 176.117 0.195 0.000 1.046 39 I CA -0.522 60.867 61.300 0.148 0.000 1.187 39 I CB 0.853 38.944 38.000 0.152 0.000 1.351 39 I HN 0.099 nan 8.210 nan 0.000 0.472 40 V N 5.988 126.019 119.914 0.194 0.000 2.532 40 V HA 0.196 4.316 4.120 0.000 0.000 0.295 40 V C 0.430 176.666 176.094 0.237 0.000 1.041 40 V CA -0.854 61.562 62.300 0.193 0.000 0.926 40 V CB 2.712 34.601 31.823 0.110 0.000 0.992 40 V HN 0.485 nan 8.190 nan 0.000 0.457 41 V N 6.015 126.054 119.914 0.209 0.000 2.420 41 V HA 0.063 4.183 4.120 0.000 0.000 0.274 41 V C 1.443 177.505 176.094 -0.054 0.000 1.003 41 V CA 0.350 62.649 62.300 -0.001 0.000 1.092 41 V CB 0.019 31.756 31.823 -0.143 0.000 1.002 41 V HN 0.895 nan 8.190 nan 0.000 0.473 42 K N 4.302 124.678 120.400 -0.040 0.000 2.288 42 K HA 0.143 4.463 4.320 0.000 0.000 0.201 42 K C 0.526 177.078 176.600 -0.080 0.000 1.048 42 K CA 0.610 56.882 56.287 -0.024 0.000 0.956 42 K CB 0.240 32.755 32.500 0.024 0.000 0.746 42 K HN 0.761 nan 8.250 nan 0.000 0.461 43 E N -0.242 119.861 120.200 -0.160 0.000 2.392 43 E HA 0.141 4.491 4.350 0.000 0.000 0.281 43 E C -1.333 175.073 176.600 -0.323 0.000 1.088 43 E CA -0.185 56.107 56.400 -0.180 0.000 0.850 43 E CB 2.079 31.731 29.700 -0.081 0.000 1.267 43 E HN 0.149 nan 8.360 nan 0.000 0.438 44 T N -1.754 112.564 114.554 -0.393 0.000 2.868 44 T HA 0.813 5.163 4.350 0.000 0.000 0.306 44 T C -0.847 173.506 174.700 -0.578 0.000 1.224 44 T CA -0.664 61.058 62.100 -0.629 0.000 1.012 44 T CB 1.924 70.264 68.868 -0.879 0.000 1.221 44 T HN 0.279 nan 8.240 nan 0.000 0.499 45 S N -0.016 115.210 115.700 -0.790 0.000 2.547 45 S HA 0.609 5.079 4.470 0.000 0.000 0.270 45 S C 0.033 174.410 174.600 -0.372 0.000 1.150 45 S CA -0.032 57.846 58.200 -0.537 0.000 0.850 45 S CB 1.655 64.529 63.200 -0.543 0.000 1.118 45 S HN 1.506 nan 8.310 nan 0.000 0.461 46 T N -0.148 114.323 114.554 -0.138 0.000 3.269 46 T HA 0.321 4.671 4.350 0.000 0.000 0.269 46 T C -0.347 174.341 174.700 -0.020 0.000 0.993 46 T CA -0.417 61.642 62.100 -0.068 0.000 0.909 46 T CB -0.171 68.674 68.868 -0.039 0.000 1.115 46 T HN 0.454 nan 8.240 nan 0.000 0.543 47 D N 2.168 122.581 120.400 0.021 0.000 2.295 47 D HA 0.272 4.912 4.640 0.000 0.000 0.248 47 D C -1.556 174.817 176.300 0.122 0.000 1.154 47 D CA -2.068 51.982 54.000 0.083 0.000 0.857 47 D CB 2.292 43.169 40.800 0.127 0.000 1.117 47 D HN 0.052 nan 8.370 nan 0.000 0.468 48 P HA -0.082 nan 4.420 nan 0.000 0.212 48 P C 0.411 177.810 177.300 0.165 0.000 1.180 48 P CA 0.360 63.526 63.100 0.110 0.000 0.906 48 P CB -0.049 31.694 31.700 0.072 0.000 0.782 49 S N -1.740 114.032 115.700 0.121 0.000 2.643 49 S HA -0.177 4.293 4.470 0.000 0.000 0.310 49 S C 0.850 175.560 174.600 0.184 0.000 1.253 49 S CA -0.020 58.250 58.200 0.116 0.000 1.047 49 S CB -0.468 62.773 63.200 0.069 0.000 0.767 49 S HN 0.125 nan 8.310 nan 0.000 0.498 50 Y N 2.686 122.996 120.300 0.017 0.000 2.397 50 Y HA 0.125 4.675 4.550 -0.000 0.000 0.292 50 Y C 1.947 177.854 175.900 0.012 0.000 1.115 50 Y CA 0.895 58.998 58.100 0.004 0.000 1.208 50 Y CB 0.187 38.580 38.460 -0.111 0.000 1.046 50 Y HN 0.731 nan 8.280 nan 0.000 0.552 51 D N 0.155 120.595 120.400 0.067 0.000 2.379 51 D HA -0.012 4.628 4.640 0.000 0.000 0.243 51 D C 1.202 177.466 176.300 -0.060 0.000 1.088 51 D CA 0.775 54.770 54.000 -0.008 0.000 0.925 51 D CB 0.316 41.119 40.800 0.005 0.000 0.888 51 D HN 0.514 nan 8.370 nan 0.000 0.529 52 A N -0.827 121.960 122.820 -0.056 0.000 2.259 52 A HA 0.095 4.415 4.320 0.000 0.000 0.213 52 A C 1.519 179.051 177.584 -0.087 0.000 1.209 52 A CA -0.411 51.605 52.037 -0.034 0.000 0.910 52 A CB -0.210 18.822 19.000 0.052 0.000 0.946 52 A HN 0.264 nan 8.150 nan 0.000 0.497 53 F N 0.891 120.581 119.950 -0.434 0.000 2.149 53 F HA 0.006 4.533 4.527 0.000 0.000 0.294 53 F C 1.291 176.702 175.800 -0.648 0.000 1.095 53 F CA 1.215 58.768 58.000 -0.745 0.000 1.276 53 F CB 0.074 38.409 39.000 -1.108 0.000 1.023 53 F HN 0.121 nan 8.300 nan 0.000 0.480 54 L N 0.383 121.140 121.223 -0.777 0.000 2.622 54 L HA 0.017 4.357 4.340 0.000 0.000 0.233 54 L C 1.110 177.779 176.870 -0.335 0.000 1.156 54 L CA 0.698 55.156 54.840 -0.636 0.000 0.866 54 L CB -0.851 41.049 42.059 -0.265 0.000 0.980 54 L HN 0.033 nan 8.230 nan 0.000 0.448 55 E N -0.087 119.921 120.200 -0.320 0.000 2.452 55 E HA 0.063 4.413 4.350 0.000 0.000 0.197 55 E C 1.343 177.835 176.600 -0.180 0.000 1.022 55 E CA 0.349 56.631 56.400 -0.197 0.000 0.890 55 E CB 0.189 29.808 29.700 -0.135 0.000 0.918 55 E HN 0.218 nan 8.360 nan 0.000 0.496 56 K N 0.064 120.302 120.400 -0.270 0.000 2.373 56 K HA 0.172 4.492 4.320 0.000 0.000 0.202 56 K C -0.172 176.245 176.600 -0.305 0.000 1.025 56 K CA -0.329 55.836 56.287 -0.203 0.000 1.115 56 K CB 0.679 33.124 32.500 -0.092 0.000 0.858 56 K HN 0.030 nan 8.250 nan 0.000 0.525 57 L N 3.314 124.271 121.223 -0.443 0.000 2.325 57 L HA 0.216 4.556 4.340 0.000 0.000 0.284 57 L C -2.317 174.441 176.870 -0.187 0.000 1.089 57 L CA -2.429 52.050 54.840 -0.601 0.000 0.836 57 L CB 0.528 41.917 42.059 -1.117 0.000 1.184 57 L HN -0.134 nan 8.230 nan 0.000 0.444 58 P HA 0.023 nan 4.420 nan 0.000 0.263 58 P C 0.728 178.198 177.300 0.283 0.000 1.247 58 P CA 0.141 63.294 63.100 0.088 0.000 0.876 58 P CB 0.347 32.077 31.700 0.051 0.000 0.928 59 E N 2.903 123.272 120.200 0.281 0.000 2.097 59 E HA -0.240 4.110 4.350 0.000 0.000 0.196 59 E C 0.169 176.872 176.600 0.172 0.000 1.000 59 E CA 1.300 57.914 56.400 0.356 0.000 0.804 59 E CB 0.002 29.861 29.700 0.264 0.000 0.740 59 E HN 0.378 nan 8.360 nan 0.000 0.454 60 N N 0.689 119.443 118.700 0.091 0.000 2.538 60 N HA 0.172 4.912 4.740 0.000 0.000 0.291 60 N C -1.529 173.973 175.510 -0.013 0.000 1.323 60 N CA -0.036 53.024 53.050 0.016 0.000 0.934 60 N CB 0.930 39.426 38.487 0.015 0.000 1.255 60 N HN 0.048 nan 8.380 nan 0.000 0.509 61 D N -1.340 119.047 120.400 -0.022 0.000 2.653 61 D HA 0.395 5.035 4.640 0.000 0.000 0.258 61 D C -0.966 175.252 176.300 -0.138 0.000 1.252 61 D CA -0.509 53.449 54.000 -0.070 0.000 0.777 61 D CB 1.078 41.858 40.800 -0.032 0.000 1.339 61 D HN 0.065 nan 8.370 nan 0.000 0.422 62 C N 0.934 120.033 119.300 -0.336 0.000 2.423 62 C HA 1.054 5.514 4.460 0.000 0.000 0.378 62 C C -0.395 174.060 174.990 -0.891 0.000 1.244 62 C CA -0.766 57.882 59.018 -0.616 0.000 1.978 62 C CB -0.026 27.184 27.740 -0.884 0.000 2.252 62 C HN 0.725 nan 8.230 nan 0.000 0.526 63 L N -2.077 118.636 121.223 -0.849 0.000 3.067 63 L HA 0.498 4.838 4.340 0.000 0.000 0.252 63 L C -2.276 174.509 176.870 -0.141 0.000 0.984 63 L CA -0.801 53.731 54.840 -0.513 0.000 1.032 63 L CB 0.630 42.593 42.059 -0.160 0.000 1.505 63 L HN 0.596 nan 8.230 nan 0.000 0.408 64 Y N 0.919 121.381 120.300 0.269 0.000 2.360 64 Y HA 0.898 5.448 4.550 -0.000 0.000 0.337 64 Y C 0.422 176.501 175.900 0.299 0.000 1.039 64 Y CA -0.470 57.748 58.100 0.196 0.000 1.109 64 Y CB 2.042 40.655 38.460 0.256 0.000 1.201 64 Y HN 0.901 nan 8.280 nan 0.000 0.458 65 A N 3.631 126.662 122.820 0.352 0.000 2.455 65 A HA 0.799 5.119 4.320 0.000 0.000 0.300 65 A C -1.300 176.578 177.584 0.491 0.000 1.040 65 A CA -0.644 51.663 52.037 0.451 0.000 0.697 65 A CB 0.885 20.147 19.000 0.436 0.000 1.265 65 A HN 0.738 nan 8.150 nan 0.000 0.407 66 I N 2.766 123.690 120.570 0.589 0.000 2.464 66 I HA 0.220 4.390 4.170 0.000 0.000 0.277 66 I C -0.999 175.432 176.117 0.522 0.000 1.040 66 I CA -0.322 61.337 61.300 0.598 0.000 1.153 66 I CB 0.815 39.227 38.000 0.686 0.000 1.274 66 I HN 0.782 nan 8.210 nan 0.000 0.469 67 Y N 5.204 125.744 120.300 0.399 0.000 2.335 67 Y HA 0.169 4.719 4.550 0.000 0.000 0.323 67 Y C 0.688 176.785 175.900 0.328 0.000 1.224 67 Y CA -0.080 58.175 58.100 0.258 0.000 1.241 67 Y CB 1.153 39.686 38.460 0.122 0.000 1.235 67 Y HN 0.418 nan 8.280 nan 0.000 0.492 68 D N 5.982 126.469 120.400 0.144 0.000 2.973 68 D HA 0.036 4.676 4.640 0.000 0.000 0.263 68 D C -0.729 175.847 176.300 0.461 0.000 1.266 68 D CA -0.253 53.905 54.000 0.265 0.000 0.975 68 D CB -0.563 40.286 40.800 0.082 0.000 1.032 68 D HN 0.418 nan 8.370 nan 0.000 0.510 69 F N 1.559 121.876 119.950 0.611 0.000 2.604 69 F HA -0.093 4.434 4.527 0.000 0.000 0.390 69 F C 0.994 177.026 175.800 0.387 0.000 1.053 69 F CA 0.982 59.263 58.000 0.469 0.000 1.256 69 F CB 0.525 39.621 39.000 0.160 0.000 0.996 69 F HN 0.117 nan 8.300 nan 0.000 0.564 70 E N 6.440 126.938 120.200 0.495 0.000 2.255 70 E HA 0.187 4.537 4.350 0.000 0.000 0.256 70 E C -1.350 175.587 176.600 0.562 0.000 0.887 70 E CA -0.515 56.172 56.400 0.479 0.000 0.782 70 E CB 1.404 31.262 29.700 0.263 0.000 1.214 70 E HN 0.643 nan 8.360 nan 0.000 0.417 71 Y N 0.194 120.667 120.300 0.288 0.000 2.693 71 Y HA 0.657 5.207 4.550 0.000 0.000 0.331 71 Y C -0.172 175.821 175.900 0.154 0.000 1.092 71 Y CA -1.279 56.973 58.100 0.253 0.000 1.131 71 Y CB 1.147 39.774 38.460 0.277 0.000 1.318 71 Y HN 0.118 nan 8.280 nan 0.000 0.510 72 E N 1.524 121.790 120.200 0.110 0.000 2.212 72 E HA 0.593 4.943 4.350 0.000 0.000 0.270 72 E C -0.945 175.605 176.600 -0.084 0.000 0.956 72 E CA -0.968 55.417 56.400 -0.026 0.000 0.825 72 E CB 2.808 32.540 29.700 0.053 0.000 1.167 72 E HN 0.617 nan 8.360 nan 0.000 0.400 73 I N -1.988 118.519 120.570 -0.105 0.000 3.145 73 I HA 0.451 4.621 4.170 0.000 0.000 0.313 73 I C -0.253 175.845 176.117 -0.032 0.000 1.122 73 I CA -0.805 60.449 61.300 -0.076 0.000 0.987 73 I CB 2.140 40.060 38.000 -0.132 0.000 1.236 73 I HN 0.388 nan 8.210 nan 0.000 0.453 74 N N 0.787 119.478 118.700 -0.015 0.000 2.419 74 N HA 0.148 4.888 4.740 0.000 0.000 0.216 74 N C 1.700 177.205 175.510 -0.008 0.000 1.118 74 N CA 0.523 53.570 53.050 -0.005 0.000 0.850 74 N CB 0.568 39.059 38.487 0.007 0.000 1.292 74 N HN 0.914 nan 8.380 nan 0.000 0.467 75 G N 1.357 110.152 108.800 -0.009 0.000 2.469 75 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 75 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 75 G C 0.348 175.241 174.900 -0.011 0.000 1.150 75 G CA 1.173 46.269 45.100 -0.007 0.000 0.763 75 G HN 0.296 nan 8.290 nan 0.000 0.561 76 N N 0.531 119.219 118.700 -0.020 0.000 2.696 76 N HA 0.331 5.071 4.740 0.000 0.000 0.308 76 N C -0.979 174.517 175.510 -0.024 0.000 1.915 76 N CA -0.494 52.544 53.050 -0.020 0.000 0.906 76 N CB 0.867 39.340 38.487 -0.022 0.000 1.284 76 N HN -0.073 nan 8.380 nan 0.000 0.488 77 E N 1.163 121.352 120.200 -0.018 0.000 1.414 77 E HA 0.046 4.396 4.350 0.000 0.000 0.351 77 E C 0.748 177.335 176.600 -0.022 0.000 0.578 77 E CA 1.362 57.752 56.400 -0.017 0.000 1.318 77 E CB -0.816 28.878 29.700 -0.009 0.000 0.433 77 E HN 0.692 nan 8.360 nan 0.000 0.382 78 G N 1.959 110.741 108.800 -0.031 0.000 2.341 78 G HA2 0.271 4.231 3.960 0.000 0.000 0.293 78 G HA3 0.271 4.231 3.960 0.000 0.000 0.293 78 G C -1.246 173.619 174.900 -0.057 0.000 1.298 78 G CA -0.942 44.138 45.100 -0.034 0.000 0.868 78 G HN 0.291 nan 8.290 nan 0.000 0.540 79 K N 0.056 120.425 120.400 -0.051 0.000 2.138 79 K HA 0.741 5.061 4.320 0.000 0.000 0.263 79 K C -0.029 176.506 176.600 -0.109 0.000 0.965 79 K CA -0.679 55.564 56.287 -0.072 0.000 0.868 79 K CB 1.131 33.626 32.500 -0.009 0.000 1.083 79 K HN 0.375 nan 8.250 nan 0.000 0.443 80 R N 0.804 121.164 120.500 -0.233 0.000 2.740 80 R HA 0.451 4.791 4.340 0.000 0.000 0.282 80 R C -1.050 175.249 176.300 -0.002 0.000 0.969 80 R CA -0.611 55.361 56.100 -0.214 0.000 0.918 80 R CB 2.013 32.051 30.300 -0.436 0.000 1.175 80 R HN 0.924 nan 8.270 nan 0.000 0.464 81 S N 1.146 116.938 115.700 0.153 0.000 2.526 81 S HA 0.666 5.136 4.470 0.000 0.000 0.293 81 S C -0.810 173.981 174.600 0.318 0.000 1.092 81 S CA -0.863 57.518 58.200 0.302 0.000 0.980 81 S CB 2.512 65.834 63.200 0.202 0.000 1.048 81 S HN 0.457 nan 8.310 nan 0.000 0.483 82 K N 2.038 122.664 120.400 0.377 0.000 2.565 82 K HA 0.443 4.763 4.320 0.000 0.000 0.249 82 K C -1.236 175.542 176.600 0.297 0.000 0.958 82 K CA -0.373 56.076 56.287 0.271 0.000 0.806 82 K CB 1.673 34.284 32.500 0.185 0.000 1.194 82 K HN 0.716 nan 8.250 nan 0.000 0.434 83 I N 4.155 124.886 120.570 0.268 0.000 2.517 83 I HA 0.055 4.225 4.170 0.000 0.000 0.285 83 I C -0.149 176.141 176.117 0.289 0.000 1.106 83 I CA -0.313 61.185 61.300 0.330 0.000 1.402 83 I CB 0.604 38.826 38.000 0.370 0.000 1.399 83 I HN 0.184 nan 8.210 nan 0.000 0.535 84 V N 7.176 127.294 119.914 0.340 0.000 2.630 84 V HA 0.301 4.421 4.120 0.000 0.000 0.305 84 V C -0.448 175.805 176.094 0.265 0.000 1.046 84 V CA -0.754 61.650 62.300 0.173 0.000 0.934 84 V CB 1.827 33.639 31.823 -0.018 0.000 1.003 84 V HN 0.466 nan 8.190 nan 0.000 0.451 85 F N 4.547 124.482 119.950 -0.025 0.000 2.307 85 F HA 0.652 5.179 4.527 -0.000 0.000 0.369 85 F C -0.433 175.405 175.800 0.063 0.000 1.076 85 F CA -0.983 57.067 58.000 0.085 0.000 1.149 85 F CB 0.169 39.175 39.000 0.010 0.000 1.410 85 F HN 0.335 nan 8.300 nan 0.000 0.481 86 F N 2.217 122.118 119.950 -0.082 0.000 2.406 86 F HA 0.381 4.908 4.527 -0.000 0.000 0.327 86 F C 0.902 176.607 175.800 -0.159 0.000 1.153 86 F CA -0.054 57.947 58.000 0.001 0.000 1.218 86 F CB 1.022 40.127 39.000 0.174 0.000 1.215 86 F HN 0.187 nan 8.300 nan 0.000 0.570 87 T N 2.133 116.842 114.554 0.258 0.000 3.209 87 T HA 0.051 4.401 4.350 0.000 0.000 0.366 87 T C -0.867 174.018 174.700 0.308 0.000 1.293 87 T CA -0.520 61.735 62.100 0.258 0.000 1.417 87 T CB -0.043 68.978 68.868 0.256 0.000 1.013 87 T HN 0.521 nan 8.240 nan 0.000 0.572 88 W N 2.116 123.405 121.300 -0.018 0.000 2.210 88 W HA 0.360 5.020 4.660 0.000 0.000 0.330 88 W C -0.055 176.362 176.519 -0.170 0.000 1.334 88 W CA 0.048 57.306 57.345 -0.145 0.000 1.227 88 W CB 0.615 29.926 29.460 -0.249 0.000 1.178 88 W HN 0.404 nan 8.180 nan 0.000 0.560 89 S N 5.766 121.093 115.700 -0.621 0.000 2.753 89 S HA 0.138 4.608 4.470 0.000 0.000 0.147 89 S C -2.381 171.840 174.600 -0.631 0.000 0.980 89 S CA -0.723 57.175 58.200 -0.502 0.000 1.044 89 S CB 0.318 63.390 63.200 -0.212 0.000 1.715 89 S HN 0.240 nan 8.310 nan 0.000 0.515 90 P HA 0.152 nan 4.420 nan 0.000 0.273 90 P C 0.212 177.302 177.300 -0.350 0.000 1.258 90 P CA 0.029 62.711 63.100 -0.697 0.000 0.802 90 P CB 0.459 31.757 31.700 -0.670 0.000 1.040 91 D N -1.561 118.699 120.400 -0.232 0.000 2.340 91 D HA -0.032 4.608 4.640 0.000 0.000 0.220 91 D C 1.428 177.668 176.300 -0.100 0.000 1.039 91 D CA 0.879 54.798 54.000 -0.136 0.000 0.866 91 D CB -0.520 40.225 40.800 -0.091 0.000 0.913 91 D HN 0.465 nan 8.370 nan 0.000 0.523 92 T N -2.804 111.682 114.554 -0.113 0.000 3.000 92 T HA 0.328 4.678 4.350 0.000 0.000 0.248 92 T C 1.158 175.813 174.700 -0.075 0.000 1.034 92 T CA -0.018 62.041 62.100 -0.069 0.000 1.060 92 T CB 0.139 68.985 68.868 -0.036 0.000 0.983 92 T HN 0.030 nan 8.240 nan 0.000 0.482 93 A N 3.595 126.342 122.820 -0.122 0.000 2.565 93 A HA 0.442 4.762 4.320 0.000 0.000 0.237 93 A C -2.281 175.261 177.584 -0.069 0.000 1.053 93 A CA -0.920 51.051 52.037 -0.111 0.000 0.755 93 A CB -0.601 18.290 19.000 -0.181 0.000 0.980 93 A HN 0.328 nan 8.150 nan 0.000 0.506 94 P HA -0.004 nan 4.420 nan 0.000 0.261 94 P C 1.085 178.378 177.300 -0.013 0.000 1.183 94 P CA -0.007 63.082 63.100 -0.017 0.000 0.761 94 P CB 0.614 32.314 31.700 -0.000 0.000 0.785 95 V N 4.720 124.627 119.914 -0.012 0.000 2.469 95 V HA -0.302 3.818 4.120 0.000 0.000 0.251 95 V C 1.768 177.867 176.094 0.010 0.000 1.064 95 V CA 2.035 64.331 62.300 -0.007 0.000 1.066 95 V CB -0.548 31.270 31.823 -0.007 0.000 0.667 95 V HN 0.511 nan 8.190 nan 0.000 0.461 96 R N 0.937 121.446 120.500 0.014 0.000 2.236 96 R HA 0.051 4.392 4.340 0.000 0.000 0.208 96 R C 2.179 178.505 176.300 0.042 0.000 1.036 96 R CA 1.135 57.249 56.100 0.024 0.000 1.001 96 R CB -0.755 29.556 30.300 0.018 0.000 0.896 96 R HN 0.659 nan 8.270 nan 0.000 0.464 97 S N -0.167 115.564 115.700 0.052 0.000 2.540 97 S HA 0.201 4.671 4.470 0.000 0.000 0.218 97 S C 1.435 176.124 174.600 0.149 0.000 0.977 97 S CA -0.316 57.946 58.200 0.105 0.000 0.918 97 S CB 0.256 63.509 63.200 0.090 0.000 0.806 97 S HN 0.140 nan 8.310 nan 0.000 0.496 98 K N 1.102 121.549 120.400 0.078 0.000 2.242 98 K HA 0.240 4.560 4.320 0.000 0.000 0.200 98 K C 1.939 178.601 176.600 0.103 0.000 1.050 98 K CA 0.919 57.248 56.287 0.069 0.000 0.981 98 K CB -0.113 32.385 32.500 -0.003 0.000 0.795 98 K HN 0.588 nan 8.250 nan 0.000 0.477 99 M N 0.158 119.804 119.600 0.077 0.000 2.492 99 M HA -0.021 4.459 4.480 0.000 0.000 0.262 99 M C 1.739 178.087 176.300 0.081 0.000 1.090 99 M CA 0.981 56.322 55.300 0.069 0.000 1.110 99 M CB -0.372 32.253 32.600 0.042 0.000 1.407 99 M HN -0.204 nan 8.290 nan 0.000 0.470 100 V N -2.038 117.930 119.914 0.090 0.000 2.725 100 V HA -0.096 4.024 4.120 0.000 0.000 0.247 100 V C 1.677 177.799 176.094 0.046 0.000 1.058 100 V CA 1.011 63.337 62.300 0.043 0.000 1.080 100 V CB -1.314 30.506 31.823 -0.004 0.000 0.713 100 V HN 0.335 nan 8.190 nan 0.000 0.465 101 Y N 0.659 121.003 120.300 0.074 0.000 2.523 101 Y HA 0.386 4.936 4.550 0.000 0.000 0.279 101 Y C 2.435 178.495 175.900 0.266 0.000 1.139 101 Y CA 0.665 58.845 58.100 0.133 0.000 1.296 101 Y CB 0.079 38.519 38.460 -0.034 0.000 1.045 101 Y HN 0.219 nan 8.280 nan 0.000 0.538 102 A N -0.837 122.154 122.820 0.285 0.000 1.887 102 A HA -0.074 4.246 4.320 0.000 0.000 0.212 102 A C 2.244 179.923 177.584 0.158 0.000 1.198 102 A CA 1.431 53.595 52.037 0.212 0.000 0.628 102 A CB -0.698 18.380 19.000 0.130 0.000 0.847 102 A HN 0.334 nan 8.150 nan 0.000 0.449 103 S N 1.039 116.808 115.700 0.115 0.000 2.335 103 S HA -0.094 4.376 4.470 0.000 0.000 0.217 103 S C 1.655 176.293 174.600 0.063 0.000 1.032 103 S CA 1.249 59.490 58.200 0.068 0.000 0.985 103 S CB -0.701 62.525 63.200 0.044 0.000 0.896 103 S HN 0.486 nan 8.310 nan 0.000 0.445 104 S N 2.122 117.872 115.700 0.084 0.000 2.894 104 S HA 0.101 4.571 4.470 0.000 0.000 0.231 104 S C 1.424 176.074 174.600 0.082 0.000 0.971 104 S CA 0.112 58.354 58.200 0.070 0.000 1.005 104 S CB -0.221 63.014 63.200 0.059 0.000 0.799 104 S HN 0.416 nan 8.310 nan 0.000 0.527 105 K N 2.807 123.247 120.400 0.067 0.000 2.021 105 K HA -0.119 4.201 4.320 0.000 0.000 0.205 105 K C 0.977 177.460 176.600 -0.196 0.000 1.047 105 K CA 1.596 57.829 56.287 -0.089 0.000 0.943 105 K CB -0.460 32.100 32.500 0.100 0.000 0.725 105 K HN 0.409 nan 8.250 nan 0.000 0.439 106 D N 1.108 121.432 120.400 -0.127 0.000 2.309 106 D HA -0.145 4.495 4.640 0.000 0.000 0.212 106 D C 1.738 177.926 176.300 -0.187 0.000 0.968 106 D CA 0.953 54.848 54.000 -0.175 0.000 0.882 106 D CB -0.124 40.609 40.800 -0.112 0.000 0.918 106 D HN 0.313 nan 8.370 nan 0.000 0.503 107 A N 1.210 123.942 122.820 -0.145 0.000 1.940 107 A HA -0.116 4.204 4.320 0.000 0.000 0.219 107 A C 2.309 179.788 177.584 -0.176 0.000 1.176 107 A CA 0.805 52.768 52.037 -0.123 0.000 0.631 107 A CB -0.642 18.317 19.000 -0.068 0.000 0.814 107 A HN 0.242 nan 8.150 nan 0.000 0.446 108 L N -2.085 118.987 121.223 -0.253 0.000 2.084 108 L HA -0.051 4.289 4.340 0.000 0.000 0.202 108 L C 2.699 179.314 176.870 -0.425 0.000 1.074 108 L CA 1.080 55.732 54.840 -0.313 0.000 0.757 108 L CB -0.328 41.540 42.059 -0.319 0.000 0.918 108 L HN 0.331 nan 8.230 nan 0.000 0.444 109 R N 0.581 120.723 120.500 -0.597 0.000 2.168 109 R HA -0.238 4.102 4.340 0.000 0.000 0.242 109 R C 2.338 178.358 176.300 -0.467 0.000 1.123 109 R CA 1.993 57.623 56.100 -0.783 0.000 0.928 109 R CB -0.514 29.352 30.300 -0.723 0.000 0.873 109 R HN 0.217 nan 8.270 nan 0.000 0.434 110 R N -0.449 119.860 120.500 -0.319 0.000 2.081 110 R HA -0.045 4.295 4.340 0.000 0.000 0.235 110 R C 2.182 178.371 176.300 -0.185 0.000 1.131 110 R CA 1.385 57.358 56.100 -0.212 0.000 0.960 110 R CB -0.796 29.412 30.300 -0.153 0.000 0.856 110 R HN 0.374 nan 8.270 nan 0.000 0.436 111 A N 1.557 124.258 122.820 -0.200 0.000 2.024 111 A HA -0.069 4.251 4.320 0.000 0.000 0.220 111 A C 1.068 178.549 177.584 -0.172 0.000 1.164 111 A CA 0.856 52.800 52.037 -0.156 0.000 0.643 111 A CB -0.361 18.547 19.000 -0.154 0.000 0.806 111 A HN 0.141 nan 8.150 nan 0.000 0.451 112 L N 0.525 121.568 121.223 -0.299 0.000 2.272 112 L HA 0.431 4.771 4.340 0.000 0.000 0.289 112 L C -0.596 176.166 176.870 -0.180 0.000 1.032 112 L CA -0.556 54.040 54.840 -0.407 0.000 0.810 112 L CB 0.907 42.406 42.059 -0.934 0.000 1.205 112 L HN -0.017 nan 8.230 nan 0.000 0.422 113 N N 2.245 120.993 118.700 0.079 0.000 2.424 113 N HA 0.635 5.375 4.740 0.000 0.000 0.271 113 N C 0.654 176.318 175.510 0.257 0.000 0.985 113 N CA 0.407 53.526 53.050 0.115 0.000 0.921 113 N CB 1.947 40.487 38.487 0.088 0.000 1.149 113 N HN 0.822 nan 8.380 nan 0.000 0.492 114 G N 0.581 109.495 108.800 0.191 0.000 2.425 114 G HA2 -0.196 3.764 3.960 0.000 0.000 0.177 114 G HA3 -0.196 3.764 3.960 0.000 0.000 0.177 114 G C -0.377 174.658 174.900 0.225 0.000 0.999 114 G CA -0.357 44.875 45.100 0.220 0.000 0.723 114 G HN 0.433 nan 8.290 nan 0.000 0.491 115 V N 2.618 122.641 119.914 0.181 0.000 2.493 115 V HA 0.329 4.449 4.120 0.000 0.000 0.292 115 V C 1.563 177.704 176.094 0.079 0.000 1.016 115 V CA 1.195 63.574 62.300 0.133 0.000 1.097 115 V CB 1.055 32.879 31.823 0.003 0.000 0.947 115 V HN 0.342 nan 8.190 nan 0.000 0.479 116 S N 2.772 118.530 115.700 0.096 0.000 2.341 116 S HA 0.013 4.483 4.470 0.000 0.000 0.216 116 S C 0.936 175.542 174.600 0.009 0.000 1.034 116 S CA 0.962 59.193 58.200 0.051 0.000 0.964 116 S CB 0.129 63.368 63.200 0.065 0.000 0.882 116 S HN 0.867 nan 8.310 nan 0.000 0.469 117 T N 1.690 116.244 114.554 0.001 0.000 2.907 117 T HA 0.528 4.878 4.350 0.000 0.000 0.292 117 T C -2.337 172.347 174.700 -0.027 0.000 1.043 117 T CA -0.902 61.170 62.100 -0.047 0.000 1.003 117 T CB 1.518 70.314 68.868 -0.120 0.000 1.084 117 T HN -0.105 nan 8.240 nan 0.000 0.483 118 D N 1.734 122.116 120.400 -0.029 0.000 2.350 118 D HA 0.614 5.254 4.640 0.000 0.000 0.245 118 D C -0.937 175.339 176.300 -0.041 0.000 1.036 118 D CA -0.249 53.775 54.000 0.041 0.000 0.848 118 D CB 2.053 42.907 40.800 0.089 0.000 1.307 118 D HN 0.392 nan 8.370 nan 0.000 0.469 119 V N 2.040 121.908 119.914 -0.078 0.000 2.524 119 V HA 0.198 4.318 4.120 0.000 0.000 0.297 119 V C -0.378 175.755 176.094 0.064 0.000 1.035 119 V CA -0.875 61.373 62.300 -0.088 0.000 0.867 119 V CB 1.820 33.466 31.823 -0.295 0.000 1.004 119 V HN 0.428 nan 8.190 nan 0.000 0.426 120 Q N 3.609 123.467 119.800 0.097 0.000 2.304 120 Q HA 0.549 4.889 4.340 0.000 0.000 0.260 120 Q C 0.212 176.312 176.000 0.166 0.000 0.965 120 Q CA 0.261 56.145 55.803 0.134 0.000 0.898 120 Q CB 1.529 30.320 28.738 0.088 0.000 1.196 120 Q HN 0.831 nan 8.270 nan 0.000 0.402 121 G N 2.623 111.553 108.800 0.217 0.000 2.428 121 G HA2 0.451 4.411 3.960 0.000 0.000 0.320 121 G HA3 0.451 4.411 3.960 0.000 0.000 0.320 121 G C -0.505 174.279 174.900 -0.193 0.000 1.098 121 G CA -0.511 44.744 45.100 0.258 0.000 0.984 121 G HN 0.715 nan 8.290 nan 0.000 0.444 122 T N 0.778 115.210 114.554 -0.205 0.000 3.460 122 T HA 0.319 4.669 4.350 0.000 0.000 0.304 122 T C -0.586 173.961 174.700 -0.256 0.000 0.991 122 T CA -0.180 61.736 62.100 -0.308 0.000 0.975 122 T CB 0.065 68.844 68.868 -0.149 0.000 1.196 122 T HN 0.747 nan 8.240 nan 0.000 0.490 123 D N -0.829 119.418 120.400 -0.254 0.000 2.555 123 D HA 0.078 4.718 4.640 0.000 0.000 0.209 123 D C -0.208 176.218 176.300 0.211 0.000 1.043 123 D CA -0.584 53.397 54.000 -0.030 0.000 0.836 123 D CB -0.163 40.657 40.800 0.033 0.000 3.236 123 D HN -0.125 nan 8.370 nan 0.000 0.467 124 F N 1.846 121.989 119.950 0.321 0.000 2.373 124 F HA -0.050 4.477 4.527 -0.000 0.000 0.300 124 F C 2.259 178.183 175.800 0.207 0.000 1.080 124 F CA 1.594 59.804 58.000 0.350 0.000 1.417 124 F CB 0.095 39.225 39.000 0.217 0.000 1.070 124 F HN 0.386 nan 8.300 nan 0.000 0.546 125 S N -0.820 115.072 115.700 0.320 0.000 2.478 125 S HA -0.099 4.371 4.470 0.000 0.000 0.222 125 S C 1.429 176.143 174.600 0.191 0.000 1.008 125 S CA 0.600 58.932 58.200 0.222 0.000 0.928 125 S CB -0.384 62.910 63.200 0.156 0.000 0.781 125 S HN 0.628 nan 8.310 nan 0.000 0.518 126 E N 1.480 121.794 120.200 0.191 0.000 2.403 126 E HA 0.119 4.469 4.350 0.000 0.000 0.188 126 E C 0.815 177.547 176.600 0.221 0.000 1.056 126 E CA 0.159 56.656 56.400 0.161 0.000 0.892 126 E CB 0.017 29.786 29.700 0.115 0.000 1.049 126 E HN 0.476 nan 8.360 nan 0.000 0.465 127 V N -2.613 117.473 119.914 0.286 0.000 3.392 127 V HA 0.200 4.320 4.120 0.000 0.000 0.294 127 V C 0.576 176.921 176.094 0.419 0.000 1.561 127 V CA -0.067 62.464 62.300 0.386 0.000 1.056 127 V CB -0.161 31.871 31.823 0.349 0.000 0.882 127 V HN 0.234 nan 8.190 nan 0.000 0.440 128 S N -0.494 115.405 115.700 0.332 0.000 2.596 128 S HA 0.309 4.780 4.470 0.000 0.000 0.260 128 S C 0.795 175.588 174.600 0.320 0.000 1.336 128 S CA 0.452 58.866 58.200 0.356 0.000 0.993 128 S CB 0.684 64.039 63.200 0.258 0.000 0.923 128 S HN 0.452 nan 8.310 nan 0.000 0.567 129 Y N 1.220 121.595 120.300 0.125 0.000 2.006 129 Y HA -0.239 4.311 4.550 0.000 0.000 0.266 129 Y C 2.137 178.042 175.900 0.008 0.000 1.133 129 Y CA 2.582 60.634 58.100 -0.080 0.000 1.098 129 Y CB -0.852 37.542 38.460 -0.111 0.000 0.969 129 Y HN 0.728 nan 8.280 nan 0.000 0.482 130 D N -0.743 119.727 120.400 0.117 0.000 2.239 130 D HA -0.177 4.463 4.640 0.000 0.000 0.202 130 D C 2.249 178.502 176.300 -0.078 0.000 0.993 130 D CA 1.582 55.579 54.000 -0.004 0.000 0.874 130 D CB -0.154 40.700 40.800 0.089 0.000 0.922 130 D HN 0.352 nan 8.370 nan 0.000 0.464 131 S N -0.777 114.910 115.700 -0.022 0.000 2.377 131 S HA -0.043 4.427 4.470 0.000 0.000 0.223 131 S C 2.220 176.750 174.600 -0.116 0.000 1.030 131 S CA 0.315 58.500 58.200 -0.026 0.000 0.970 131 S CB 0.265 63.505 63.200 0.066 0.000 0.830 131 S HN 0.097 nan 8.310 nan 0.000 0.473 132 V N 1.858 121.688 119.914 -0.140 0.000 2.591 132 V HA -0.006 4.114 4.120 0.000 0.000 0.249 132 V C 2.146 177.810 176.094 -0.716 0.000 1.053 132 V CA 1.011 63.134 62.300 -0.296 0.000 1.068 132 V CB -0.591 31.215 31.823 -0.028 0.000 0.689 132 V HN 0.355 nan 8.190 nan 0.000 0.462 133 L N 0.989 121.731 121.223 -0.802 0.000 2.072 133 L HA -0.109 4.231 4.340 0.000 0.000 0.205 133 L C 2.533 179.050 176.870 -0.589 0.000 1.079 133 L CA 2.257 56.509 54.840 -0.980 0.000 0.752 133 L CB -0.738 40.802 42.059 -0.865 0.000 0.906 133 L HN 0.499 nan 8.230 nan 0.000 0.436 134 E N 0.241 120.221 120.200 -0.366 0.000 2.085 134 E HA -0.289 4.061 4.350 0.000 0.000 0.194 134 E C 1.901 178.367 176.600 -0.224 0.000 0.994 134 E CA 1.495 57.759 56.400 -0.226 0.000 0.801 134 E CB -0.195 29.422 29.700 -0.138 0.000 0.743 134 E HN 0.578 nan 8.360 nan 0.000 0.453 135 R N 0.106 120.452 120.500 -0.256 0.000 2.313 135 R HA 0.105 4.445 4.340 0.000 0.000 0.199 135 R C 1.897 178.033 176.300 -0.273 0.000 0.958 135 R CA 0.147 56.117 56.100 -0.216 0.000 1.047 135 R CB 0.378 30.568 30.300 -0.183 0.000 0.955 135 R HN 0.062 nan 8.270 nan 0.000 0.481 136 V N -0.362 119.306 119.914 -0.410 0.000 3.471 136 V HA -0.021 4.099 4.120 0.000 0.000 0.258 136 V C 0.964 176.883 176.094 -0.290 0.000 1.192 136 V CA 1.224 63.244 62.300 -0.467 0.000 1.116 136 V CB 0.637 31.905 31.823 -0.925 0.000 0.792 136 V HN 0.299 nan 8.190 nan 0.000 0.459 137 S N 1.076 116.645 115.700 -0.217 0.000 3.036 137 S HA 0.161 4.631 4.470 0.000 0.000 0.194 137 S C 0.755 175.326 174.600 -0.048 0.000 0.797 137 S CA -0.354 57.810 58.200 -0.061 0.000 0.822 137 S CB -0.200 62.992 63.200 -0.013 0.000 0.810 137 S HN 0.596 nan 8.310 nan 0.000 0.629 138 R N 2.215 122.680 120.500 -0.058 0.000 2.387 138 R HA 0.645 4.985 4.340 0.000 0.000 0.321 138 R C 0.228 176.495 176.300 -0.054 0.000 1.174 138 R CA 0.234 56.308 56.100 -0.043 0.000 1.002 138 R CB -0.480 29.797 30.300 -0.038 0.000 1.028 138 R HN 0.492 nan 8.270 nan 0.000 0.482 139 G N 0.000 108.773 108.800 -0.045 0.000 5.446 139 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 139 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 139 G CA 0.000 nan 45.100 nan 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925