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 1vs6_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE KAEAAAE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 R N -0.254 120.248 120.500 0.003 0.000 2.083 2 R HA 0.104 4.444 4.340 0.000 0.000 0.237 2 R C -0.271 175.996 176.300 -0.055 0.000 1.137 2 R CA 2.210 58.275 56.100 -0.058 0.000 0.951 2 R CB -0.323 29.967 30.300 -0.017 0.000 0.851 2 R HN 0.668 nan 8.270 nan 0.000 0.434 3 H N -2.147 116.926 119.070 0.006 0.000 2.815 3 H HA -0.003 4.553 4.556 0.000 0.000 0.273 3 H C -1.189 174.143 175.328 0.006 0.000 1.222 3 H CA -0.740 55.312 56.048 0.006 0.000 1.837 3 H CB 0.582 30.347 29.762 0.005 0.000 1.998 3 H HN 0.080 nan 8.280 nan 0.000 0.488 4 R N 1.919 122.465 120.500 0.077 0.000 1.556 4 R HA -0.215 4.125 4.340 0.000 0.000 0.492 4 R C -1.114 175.206 176.300 0.033 0.000 1.343 4 R CA 0.985 57.098 56.100 0.021 0.000 1.479 4 R CB -0.022 30.276 30.300 -0.003 0.000 3.646 4 R HN 0.629 nan 8.270 nan 0.000 0.522 5 K N 1.770 122.181 120.400 0.018 0.000 2.427 5 K HA 0.027 4.347 4.320 0.000 0.000 0.262 5 K C -0.926 175.688 176.600 0.023 0.000 1.094 5 K CA 1.901 58.199 56.287 0.018 0.000 1.184 5 K CB -0.215 32.292 32.500 0.011 0.000 0.796 5 K HN 0.872 nan 8.250 nan 0.000 0.491 6 S N 1.157 116.873 115.700 0.025 0.000 2.751 6 S HA 0.635 5.105 4.470 0.000 0.000 0.289 6 S C -0.295 174.322 174.600 0.028 0.000 0.965 6 S CA -0.743 57.473 58.200 0.026 0.000 0.855 6 S CB 0.749 63.967 63.200 0.029 0.000 1.068 6 S HN 1.187 nan 8.310 nan 0.000 0.462 7 G N 0.737 109.554 108.800 0.029 0.000 2.332 7 G HA2 0.521 4.481 3.960 0.000 0.000 0.265 7 G HA3 0.521 4.481 3.960 0.000 0.000 0.265 7 G C -1.478 173.445 174.900 0.039 0.000 1.329 7 G CA -0.190 44.930 45.100 0.033 0.000 0.949 7 G HN 1.604 nan 8.290 nan 0.000 0.476 8 R N -0.723 119.805 120.500 0.048 0.000 2.506 8 R HA -0.019 4.321 4.340 0.000 0.000 0.325 8 R C -0.318 176.040 176.300 0.097 0.000 1.002 8 R CA 1.141 57.281 56.100 0.067 0.000 0.620 8 R CB -2.210 28.120 30.300 0.050 0.000 1.773 8 R HN 1.881 nan 8.270 nan 0.000 0.429 9 Q N 0.221 120.077 119.800 0.095 0.000 2.594 9 Q HA 0.768 5.108 4.340 0.000 0.000 0.278 9 Q C -1.378 174.658 176.000 0.060 0.000 0.961 9 Q CA -1.091 54.766 55.803 0.090 0.000 0.844 9 Q CB 1.701 30.476 28.738 0.062 0.000 1.475 9 Q HN 0.235 nan 8.270 nan 0.000 0.389 10 L N 0.552 121.794 121.223 0.031 0.000 2.256 10 L HA 0.634 4.974 4.340 0.000 0.000 0.261 10 L C -0.593 176.264 176.870 -0.021 0.000 1.022 10 L CA -1.617 53.220 54.840 -0.005 0.000 0.828 10 L CB 1.309 43.342 42.059 -0.043 0.000 1.374 10 L HN 0.636 nan 8.230 nan 0.000 0.436 11 N N 1.544 120.225 118.700 -0.031 0.000 2.429 11 N HA 0.216 4.956 4.740 0.000 0.000 0.298 11 N C -0.504 174.976 175.510 -0.050 0.000 1.256 11 N CA 0.256 53.285 53.050 -0.035 0.000 1.090 11 N CB -0.205 38.260 38.487 -0.037 0.000 1.477 11 N HN 0.439 nan 8.380 nan 0.000 0.491 12 R N 0.449 120.923 120.500 -0.043 0.000 2.902 12 R HA 0.368 4.708 4.340 0.000 0.000 0.264 12 R C -1.465 174.822 176.300 -0.023 0.000 1.059 12 R CA -0.852 55.216 56.100 -0.054 0.000 0.935 12 R CB 0.948 31.202 30.300 -0.077 0.000 1.325 12 R HN 0.207 nan 8.270 nan 0.000 0.438 13 N N -0.616 118.080 118.700 -0.007 0.000 2.425 13 N HA 0.212 4.952 4.740 0.000 0.000 0.268 13 N C -0.308 175.275 175.510 0.122 0.000 0.991 13 N CA 0.049 53.139 53.050 0.068 0.000 0.931 13 N CB 1.768 40.317 38.487 0.103 0.000 1.130 13 N HN 0.435 nan 8.380 nan 0.000 0.493 14 S N 0.242 115.997 115.700 0.092 0.000 2.537 14 S HA -0.072 4.398 4.470 0.000 0.000 0.240 14 S C 1.254 175.904 174.600 0.083 0.000 0.981 14 S CA 0.688 58.939 58.200 0.084 0.000 0.948 14 S CB -0.001 63.237 63.200 0.063 0.000 0.759 14 S HN 0.526 nan 8.310 nan 0.000 0.531 15 S N 0.090 115.864 115.700 0.122 0.000 2.503 15 S HA 0.101 4.571 4.470 0.000 0.000 0.217 15 S C 0.892 175.418 174.600 -0.123 0.000 0.999 15 S CA 0.290 58.506 58.200 0.026 0.000 0.914 15 S CB 0.030 63.260 63.200 0.050 0.000 0.782 15 S HN 0.618 nan 8.310 nan 0.000 0.520 16 H N -0.248 118.827 119.070 0.009 0.000 3.255 16 H HA 0.372 4.928 4.556 0.000 0.000 0.256 16 H C 1.745 177.073 175.328 0.000 0.000 1.049 16 H CA -0.193 55.857 56.048 0.002 0.000 1.202 16 H CB 0.105 29.860 29.762 -0.012 0.000 1.497 16 H HN 0.046 nan 8.280 nan 0.000 0.503 17 R N 1.168 121.742 120.500 0.123 0.000 2.139 17 R HA -0.203 4.137 4.340 0.000 0.000 0.243 17 R C 1.458 177.840 176.300 0.138 0.000 1.145 17 R CA 1.661 57.806 56.100 0.075 0.000 0.976 17 R CB 0.078 30.444 30.300 0.111 0.000 0.866 17 R HN 0.475 nan 8.270 nan 0.000 0.449 18 Q N -0.681 119.193 119.800 0.124 0.000 2.045 18 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 18 Q C 2.148 178.223 176.000 0.124 0.000 0.991 18 Q CA 2.089 57.966 55.803 0.123 0.000 0.851 18 Q CB -0.215 28.558 28.738 0.059 0.000 0.911 18 Q HN 0.415 nan 8.270 nan 0.000 0.418 19 A N 0.885 123.753 122.820 0.080 0.000 1.855 19 A HA -0.148 4.172 4.320 0.000 0.000 0.215 19 A C 2.025 179.651 177.584 0.070 0.000 1.191 19 A CA 1.333 53.411 52.037 0.069 0.000 0.613 19 A CB -0.445 18.585 19.000 0.050 0.000 0.829 19 A HN 0.286 nan 8.150 nan 0.000 0.442 20 M N -1.690 117.929 119.600 0.031 0.000 2.521 20 M HA -0.045 4.435 4.480 0.000 0.000 0.260 20 M C 1.248 177.509 176.300 -0.065 0.000 1.068 20 M CA 1.278 56.541 55.300 -0.061 0.000 1.060 20 M CB -1.184 31.319 32.600 -0.161 0.000 1.398 20 M HN 0.571 nan 8.290 nan 0.000 0.473 21 F N -0.425 119.536 119.950 0.018 0.000 2.789 21 F HA 0.083 4.610 4.527 0.000 0.000 0.320 21 F C 2.301 178.106 175.800 0.007 0.000 1.079 21 F CA -0.352 57.655 58.000 0.011 0.000 1.205 21 F CB 0.357 39.365 39.000 0.012 0.000 1.046 21 F HN 0.112 nan 8.300 nan 0.000 0.586 22 R N 0.058 120.678 120.500 0.199 0.000 2.075 22 R HA 0.032 4.372 4.340 0.000 0.000 0.220 22 R C 1.370 177.720 176.300 0.084 0.000 1.118 22 R CA 1.261 57.426 56.100 0.110 0.000 0.986 22 R CB -0.708 29.640 30.300 0.080 0.000 0.884 22 R HN -0.005 nan 8.270 nan 0.000 0.439 23 N N 1.176 119.923 118.700 0.078 0.000 2.205 23 N HA -0.213 4.527 4.740 0.000 0.000 0.186 23 N C 1.712 177.255 175.510 0.054 0.000 1.015 23 N CA 1.886 54.969 53.050 0.056 0.000 0.862 23 N CB -0.234 38.279 38.487 0.043 0.000 0.986 23 N HN 0.370 nan 8.380 nan 0.000 0.429 24 M N 0.490 120.139 119.600 0.082 0.000 2.156 24 M HA 0.032 4.512 4.480 0.000 0.000 0.264 24 M C 1.948 178.285 176.300 0.061 0.000 1.067 24 M CA 1.159 56.507 55.300 0.080 0.000 1.131 24 M CB 0.021 32.710 32.600 0.149 0.000 1.368 24 M HN 0.136 nan 8.290 nan 0.000 0.416 25 A N 0.205 123.065 122.820 0.067 0.000 1.908 25 A HA -0.066 4.254 4.320 0.000 0.000 0.218 25 A C 2.243 179.829 177.584 0.003 0.000 1.181 25 A CA 1.823 53.869 52.037 0.015 0.000 0.627 25 A CB -1.687 17.312 19.000 -0.001 0.000 0.818 25 A HN 0.648 nan 8.150 nan 0.000 0.445 26 G N -0.973 107.840 108.800 0.021 0.000 2.471 26 G HA2 -0.102 3.858 3.960 0.000 0.000 0.219 26 G HA3 -0.102 3.858 3.960 0.000 0.000 0.219 26 G C 1.819 176.738 174.900 0.032 0.000 1.125 26 G CA 1.407 46.520 45.100 0.021 0.000 0.775 26 G HN 0.612 nan 8.290 nan 0.000 0.548 27 S N 0.328 116.046 115.700 0.030 0.000 2.348 27 S HA -0.122 4.348 4.470 0.000 0.000 0.221 27 S C 2.453 177.090 174.600 0.060 0.000 1.033 27 S CA 1.423 59.642 58.200 0.032 0.000 1.010 27 S CB -0.277 62.899 63.200 -0.041 0.000 0.891 27 S HN 0.160 nan 8.310 nan 0.000 0.442 28 L N 1.557 122.787 121.223 0.011 0.000 1.997 28 L HA -0.124 4.216 4.340 0.000 0.000 0.216 28 L C 2.652 179.522 176.870 0.001 0.000 1.074 28 L CA 1.662 56.499 54.840 -0.005 0.000 0.763 28 L CB -1.194 40.832 42.059 -0.056 0.000 0.890 28 L HN 0.217 nan 8.230 nan 0.000 0.434 29 V N -0.656 119.245 119.914 -0.022 0.000 2.407 29 V HA -0.280 3.840 4.120 0.000 0.000 0.248 29 V C 2.673 178.764 176.094 -0.004 0.000 1.055 29 V CA 1.879 64.156 62.300 -0.038 0.000 1.049 29 V CB -0.700 31.095 31.823 -0.047 0.000 0.662 29 V HN 0.450 nan 8.190 nan 0.000 0.455 30 R N -1.982 118.559 120.500 0.068 0.000 2.189 30 R HA -0.054 4.286 4.340 0.000 0.000 0.218 30 R C 1.324 177.600 176.300 -0.040 0.000 1.074 30 R CA 1.060 57.204 56.100 0.073 0.000 0.991 30 R CB 0.112 30.544 30.300 0.219 0.000 0.883 30 R HN 0.656 nan 8.270 nan 0.000 0.457 31 H N -2.664 116.381 119.070 -0.042 0.000 4.584 31 H HA 0.315 4.871 4.556 0.000 0.000 0.369 31 H C 0.405 175.699 175.328 -0.055 0.000 1.248 31 H CA -0.071 55.951 56.048 -0.044 0.000 0.619 31 H CB 0.344 30.082 29.762 -0.039 0.000 1.195 31 H HN -0.058 nan 8.280 nan 0.000 0.659 32 E N -0.127 120.140 120.200 0.112 0.000 3.566 32 E HA 0.125 4.475 4.350 0.000 0.000 0.241 32 E C -0.624 175.964 176.600 -0.021 0.000 1.208 32 E CA 0.192 56.598 56.400 0.009 0.000 1.773 32 E CB 0.974 30.663 29.700 -0.017 0.000 1.818 32 E HN 0.312 nan 8.360 nan 0.000 0.865 33 I N 2.135 122.674 120.570 -0.051 0.000 2.530 33 I HA 0.487 4.657 4.170 0.000 0.000 0.297 33 I C -0.460 175.626 176.117 -0.051 0.000 1.011 33 I CA -1.245 59.996 61.300 -0.098 0.000 1.107 33 I CB 1.615 39.398 38.000 -0.361 0.000 1.285 33 I HN 0.144 nan 8.210 nan 0.000 0.436 34 I N 2.776 123.373 120.570 0.045 0.000 2.563 34 I HA 0.325 4.495 4.170 0.000 0.000 0.281 34 I C -0.343 175.863 176.117 0.148 0.000 1.110 34 I CA -0.864 60.467 61.300 0.051 0.000 1.073 34 I CB 1.378 39.374 38.000 -0.007 0.000 1.215 34 I HN 0.711 nan 8.210 nan 0.000 0.460 35 K N 3.040 123.556 120.400 0.192 0.000 2.395 35 K HA 0.236 4.556 4.320 0.000 0.000 0.283 35 K C -0.057 176.591 176.600 0.080 0.000 1.068 35 K CA 0.235 56.623 56.287 0.167 0.000 1.039 35 K CB 0.399 32.998 32.500 0.165 0.000 0.924 35 K HN 0.690 nan 8.250 nan 0.000 0.468 36 T N 2.677 117.269 114.554 0.064 0.000 3.686 36 T HA 0.062 4.412 4.350 0.000 0.000 0.248 36 T C -0.831 173.896 174.700 0.046 0.000 1.090 36 T CA 0.319 62.449 62.100 0.051 0.000 1.659 36 T CB -0.494 68.415 68.868 0.067 0.000 0.780 36 T HN 1.027 nan 8.240 nan 0.000 0.632 37 T N 0.506 115.076 114.554 0.025 0.000 0.541 37 T HA -0.213 4.137 4.350 0.000 0.000 0.774 37 T C 0.914 175.631 174.700 0.028 0.000 0.992 37 T CA 0.455 62.568 62.100 0.021 0.000 4.077 37 T CB -1.048 67.832 68.868 0.019 0.000 2.303 37 T HN 0.505 nan 8.240 nan 0.000 0.398 38 L N 2.891 124.125 121.223 0.018 0.000 2.046 38 L HA 0.032 4.372 4.340 0.000 0.000 0.208 38 L C -0.246 176.647 176.870 0.039 0.000 1.077 38 L CA 1.937 56.788 54.840 0.019 0.000 0.747 38 L CB -1.078 40.990 42.059 0.015 0.000 0.896 38 L HN 0.624 nan 8.230 nan 0.000 0.432 39 P HA -0.197 nan 4.420 nan 0.000 0.211 39 P C 1.195 178.569 177.300 0.124 0.000 1.179 39 P CA 1.530 64.671 63.100 0.069 0.000 0.910 39 P CB 0.000 31.732 31.700 0.054 0.000 0.785 40 K N -0.589 119.901 120.400 0.150 0.000 2.160 40 K HA -0.145 4.175 4.320 0.000 0.000 0.206 40 K C 2.066 178.808 176.600 0.236 0.000 1.047 40 K CA 1.604 58.066 56.287 0.291 0.000 0.930 40 K CB -0.634 31.980 32.500 0.190 0.000 0.720 40 K HN 0.080 nan 8.250 nan 0.000 0.450 41 A N 1.678 124.570 122.820 0.121 0.000 1.840 41 A HA -0.161 4.159 4.320 0.000 0.000 0.214 41 A C 1.965 179.570 177.584 0.035 0.000 1.198 41 A CA 1.349 53.428 52.037 0.070 0.000 0.608 41 A CB -0.398 18.630 19.000 0.047 0.000 0.839 41 A HN 0.184 nan 8.150 nan 0.000 0.443 42 K N -0.397 120.024 120.400 0.035 0.000 2.520 42 K HA -0.179 4.141 4.320 0.000 0.000 0.197 42 K C 1.548 178.147 176.600 -0.000 0.000 1.043 42 K CA 1.637 57.934 56.287 0.017 0.000 0.944 42 K CB -0.028 32.487 32.500 0.024 0.000 0.770 42 K HN 0.620 nan 8.250 nan 0.000 0.480 43 E N -0.624 119.574 120.200 -0.003 0.000 2.434 43 E HA -0.021 4.329 4.350 0.000 0.000 0.207 43 E C 1.518 177.944 176.600 -0.291 0.000 0.929 43 E CA -0.098 56.251 56.400 -0.085 0.000 1.001 43 E CB 0.090 29.815 29.700 0.041 0.000 1.016 43 E HN 0.178 nan 8.360 nan 0.000 0.502 44 L N 2.084 123.178 121.223 -0.214 0.000 2.083 44 L HA -0.135 4.205 4.340 0.000 0.000 0.209 44 L C 2.255 179.002 176.870 -0.206 0.000 1.083 44 L CA 1.825 56.505 54.840 -0.268 0.000 0.752 44 L CB -0.507 41.517 42.059 -0.058 0.000 0.899 44 L HN 0.149 nan 8.230 nan 0.000 0.433 45 R N 0.563 120.988 120.500 -0.124 0.000 2.127 45 R HA -0.199 4.141 4.340 0.000 0.000 0.238 45 R C 1.913 178.154 176.300 -0.099 0.000 1.134 45 R CA 1.774 57.820 56.100 -0.090 0.000 0.975 45 R CB -1.336 28.937 30.300 -0.046 0.000 0.865 45 R HN 0.437 nan 8.270 nan 0.000 0.447 46 R N 0.928 121.351 120.500 -0.129 0.000 2.293 46 R HA 0.001 4.341 4.340 0.000 0.000 0.219 46 R C 1.759 177.988 176.300 -0.118 0.000 1.091 46 R CA 1.159 57.193 56.100 -0.111 0.000 1.004 46 R CB 0.006 30.231 30.300 -0.126 0.000 0.865 46 R HN 0.196 nan 8.270 nan 0.000 0.469 47 V N -1.959 117.864 119.914 -0.152 0.000 3.307 47 V HA 0.015 4.135 4.120 0.000 0.000 0.244 47 V C 1.920 177.962 176.094 -0.086 0.000 1.196 47 V CA 0.264 62.491 62.300 -0.121 0.000 1.132 47 V CB 0.316 32.041 31.823 -0.162 0.000 0.875 47 V HN -0.042 nan 8.190 nan 0.000 0.468 48 V N 0.674 120.527 119.914 -0.101 0.000 2.273 48 V HA -0.150 3.970 4.120 0.000 0.000 0.242 48 V C 2.458 178.493 176.094 -0.100 0.000 1.035 48 V CA 2.110 64.347 62.300 -0.105 0.000 1.013 48 V CB -0.659 31.085 31.823 -0.131 0.000 0.652 48 V HN 0.510 nan 8.190 nan 0.000 0.452 49 E N 0.363 120.516 120.200 -0.078 0.000 2.038 49 E HA -0.201 4.149 4.350 0.000 0.000 0.195 49 E C -0.082 176.532 176.600 0.023 0.000 1.000 49 E CA 1.851 58.244 56.400 -0.011 0.000 0.803 49 E CB -1.299 28.424 29.700 0.039 0.000 0.750 49 E HN 0.508 nan 8.360 nan 0.000 0.448 50 P HA -0.156 nan 4.420 nan 0.000 0.216 50 P C 1.109 178.418 177.300 0.015 0.000 1.150 50 P CA 1.052 64.159 63.100 0.013 0.000 0.837 50 P CB 0.101 31.797 31.700 -0.006 0.000 0.786 51 L N -1.772 119.450 121.223 -0.001 0.000 2.395 51 L HA -0.037 4.303 4.340 0.000 0.000 0.218 51 L C 2.085 178.967 176.870 0.019 0.000 1.130 51 L CA 1.037 55.880 54.840 0.005 0.000 0.826 51 L CB -0.753 41.301 42.059 -0.008 0.000 0.941 51 L HN -0.040 nan 8.230 nan 0.000 0.451 52 I N -0.352 120.229 120.570 0.019 0.000 2.233 52 I HA -0.231 3.939 4.170 0.000 0.000 0.243 52 I C 2.568 178.753 176.117 0.113 0.000 1.093 52 I CA 1.819 63.150 61.300 0.051 0.000 1.380 52 I CB -1.305 36.720 38.000 0.042 0.000 1.067 52 I HN 0.409 nan 8.210 nan 0.000 0.413 53 T N 0.290 114.911 114.554 0.111 0.000 2.802 53 T HA -0.192 4.158 4.350 0.000 0.000 0.269 53 T C 1.171 175.919 174.700 0.080 0.000 1.062 53 T CA 0.643 62.805 62.100 0.104 0.000 1.133 53 T CB -1.004 67.910 68.868 0.078 0.000 0.852 53 T HN 0.093 nan 8.240 nan 0.000 0.485 54 L N 1.622 122.885 121.223 0.067 0.000 2.450 54 L HA 0.470 4.810 4.340 0.000 0.000 0.256 54 L C 1.295 178.214 176.870 0.081 0.000 1.374 54 L CA 0.327 55.200 54.840 0.056 0.000 1.210 54 L CB -0.660 41.424 42.059 0.042 0.000 1.394 54 L HN 0.418 nan 8.230 nan 0.000 0.438 55 A N 0.007 122.875 122.820 0.081 0.000 1.853 55 A HA 0.146 4.466 4.320 0.000 0.000 0.204 55 A C 1.986 179.611 177.584 0.069 0.000 1.724 55 A CA -0.235 51.863 52.037 0.102 0.000 1.105 55 A CB 0.019 19.090 19.000 0.118 0.000 1.101 55 A HN 0.245 nan 8.150 nan 0.000 0.495 56 K N 0.651 121.081 120.400 0.050 0.000 2.242 56 K HA -0.185 4.135 4.320 0.000 0.000 0.206 56 K C 1.980 178.589 176.600 0.015 0.000 1.045 56 K CA 1.961 58.266 56.287 0.030 0.000 0.930 56 K CB -0.578 31.935 32.500 0.021 0.000 0.726 56 K HN 0.621 nan 8.250 nan 0.000 0.462 57 T N -0.470 114.089 114.554 0.008 0.000 2.755 57 T HA -0.128 4.222 4.350 0.000 0.000 0.251 57 T C 0.764 175.441 174.700 -0.039 0.000 1.044 57 T CA 1.147 63.236 62.100 -0.018 0.000 1.154 57 T CB -0.087 68.763 68.868 -0.030 0.000 0.866 57 T HN 0.326 nan 8.240 nan 0.000 0.416 58 D N 1.045 121.415 120.400 -0.050 0.000 2.811 58 D HA -0.154 4.486 4.640 0.000 0.000 0.231 58 D C 0.381 176.550 176.300 -0.219 0.000 1.157 58 D CA 0.896 54.823 54.000 -0.120 0.000 0.716 58 D CB -1.105 39.689 40.800 -0.009 0.000 1.077 58 D HN 0.662 nan 8.370 nan 0.000 0.428 59 S N -2.338 113.247 115.700 -0.191 0.000 4.353 59 S HA 0.457 4.927 4.470 0.000 0.000 0.229 59 S C 1.747 176.234 174.600 -0.189 0.000 1.098 59 S CA 0.213 58.306 58.200 -0.178 0.000 1.695 59 S CB 0.600 63.737 63.200 -0.104 0.000 1.097 59 S HN 0.213 nan 8.310 nan 0.000 0.745 60 V N 0.385 120.220 119.914 -0.130 0.000 2.427 60 V HA 0.150 4.270 4.120 0.000 0.000 0.248 60 V C 2.735 178.764 176.094 -0.107 0.000 1.051 60 V CA 1.687 63.916 62.300 -0.119 0.000 1.048 60 V CB -2.082 29.692 31.823 -0.082 0.000 0.666 60 V HN 0.913 nan 8.190 nan 0.000 0.456 61 A N 1.624 124.393 122.820 -0.085 0.000 1.851 61 A HA -0.321 3.999 4.320 0.000 0.000 0.216 61 A C 2.327 179.872 177.584 -0.065 0.000 1.195 61 A CA 2.370 54.370 52.037 -0.062 0.000 0.622 61 A CB -1.193 17.782 19.000 -0.043 0.000 0.831 61 A HN 0.634 nan 8.150 nan 0.000 0.444 62 N N -0.227 118.425 118.700 -0.080 0.000 2.192 62 N HA -0.179 4.561 4.740 0.000 0.000 0.188 62 N C 1.031 176.499 175.510 -0.070 0.000 1.013 62 N CA 1.186 54.203 53.050 -0.056 0.000 0.863 62 N CB -0.202 38.238 38.487 -0.079 0.000 0.990 62 N HN 0.222 nan 8.380 nan 0.000 0.430 63 R N 0.594 121.009 120.500 -0.141 0.000 2.423 63 R HA 0.118 4.459 4.340 0.000 0.000 0.248 63 R C 1.205 177.425 176.300 -0.134 0.000 1.019 63 R CA -0.093 55.910 56.100 -0.162 0.000 1.119 63 R CB -0.242 29.915 30.300 -0.238 0.000 1.176 63 R HN 0.127 nan 8.270 nan 0.000 0.526 64 R N 0.186 120.637 120.500 -0.082 0.000 2.328 64 R HA 0.053 4.393 4.340 0.000 0.000 0.207 64 R C -0.540 175.729 176.300 -0.052 0.000 1.056 64 R CA 0.841 56.904 56.100 -0.060 0.000 1.016 64 R CB 0.020 30.299 30.300 -0.035 0.000 0.872 64 R HN 0.083 nan 8.270 nan 0.000 0.471 65 L N -1.353 119.836 121.223 -0.057 0.000 2.753 65 L HA 0.486 4.826 4.340 0.000 0.000 0.259 65 L C -0.728 176.121 176.870 -0.035 0.000 0.958 65 L CA 0.281 55.100 54.840 -0.035 0.000 0.955 65 L CB 1.351 43.407 42.059 -0.004 0.000 1.317 65 L HN 0.023 nan 8.230 nan 0.000 0.436 66 A N 3.582 126.361 122.820 -0.068 0.000 1.728 66 A HA 0.322 4.642 4.320 0.000 0.000 0.202 66 A C 1.135 178.790 177.584 0.118 0.000 1.758 66 A CA 0.121 52.136 52.037 -0.037 0.000 1.146 66 A CB -0.243 18.639 19.000 -0.196 0.000 1.056 66 A HN 0.443 nan 8.150 nan 0.000 0.539 67 F N 0.984 120.953 119.950 0.032 0.000 2.722 67 F HA 0.124 4.651 4.527 0.000 0.000 0.298 67 F C 2.137 177.949 175.800 0.020 0.000 1.175 67 F CA 0.373 58.388 58.000 0.025 0.000 1.462 67 F CB 0.193 39.205 39.000 0.019 0.000 1.111 67 F HN 0.413 nan 8.300 nan 0.000 0.592 68 A N -0.046 122.881 122.820 0.179 0.000 2.042 68 A HA 0.143 4.463 4.320 0.000 0.000 0.204 68 A C 1.938 179.569 177.584 0.078 0.000 1.712 68 A CA -0.247 51.855 52.037 0.108 0.000 0.890 68 A CB -0.076 18.971 19.000 0.077 0.000 1.176 68 A HN -0.034 nan 8.150 nan 0.000 0.573 69 R N 0.641 121.179 120.500 0.064 0.000 2.377 69 R HA -0.015 4.325 4.340 0.000 0.000 0.207 69 R C -0.449 175.886 176.300 0.059 0.000 1.075 69 R CA 1.224 57.355 56.100 0.053 0.000 1.035 69 R CB -0.862 29.462 30.300 0.040 0.000 0.857 69 R HN 0.515 nan 8.270 nan 0.000 0.475 70 T N -1.712 112.887 114.554 0.075 0.000 4.252 70 T HA 0.103 4.453 4.350 0.000 0.000 0.395 70 T C 0.540 175.296 174.700 0.094 0.000 1.131 70 T CA -0.615 61.529 62.100 0.074 0.000 1.087 70 T CB 0.862 69.770 68.868 0.067 0.000 1.218 70 T HN 0.217 nan 8.240 nan 0.000 0.470 71 R N 2.307 122.849 120.500 0.071 0.000 2.140 71 R HA -0.133 4.207 4.340 0.000 0.000 0.250 71 R C 0.224 176.571 176.300 0.079 0.000 1.150 71 R CA 2.116 58.253 56.100 0.062 0.000 0.966 71 R CB 0.065 30.386 30.300 0.035 0.000 0.869 71 R HN 0.625 nan 8.270 nan 0.000 0.445 72 D N -1.434 119.015 120.400 0.082 0.000 2.248 72 D HA 0.114 4.755 4.640 0.000 0.000 0.246 72 D C -0.609 175.764 176.300 0.122 0.000 1.027 72 D CA -0.466 53.590 54.000 0.095 0.000 0.853 72 D CB 1.124 41.959 40.800 0.058 0.000 1.243 72 D HN 0.142 nan 8.370 nan 0.000 0.462 73 N N 1.993 120.792 118.700 0.165 0.000 2.535 73 N HA -0.059 4.681 4.740 0.000 0.000 0.203 73 N C 0.795 176.353 175.510 0.079 0.000 1.301 73 N CA 0.000 53.140 53.050 0.150 0.000 0.859 73 N CB 0.579 39.187 38.487 0.200 0.000 1.055 73 N HN 0.466 nan 8.380 nan 0.000 0.457 74 E N 1.635 121.867 120.200 0.054 0.000 2.007 74 E HA -0.231 4.119 4.350 0.000 0.000 0.203 74 E C 1.909 178.500 176.600 -0.014 0.000 1.020 74 E CA 0.888 57.296 56.400 0.013 0.000 0.845 74 E CB -0.122 29.587 29.700 0.015 0.000 0.779 74 E HN 0.310 nan 8.360 nan 0.000 0.466 75 I N 1.845 122.417 120.570 0.003 0.000 2.264 75 I HA -0.201 3.969 4.170 0.000 0.000 0.248 75 I C 2.591 178.695 176.117 -0.021 0.000 1.111 75 I CA 1.287 62.582 61.300 -0.009 0.000 1.382 75 I CB -0.495 37.513 38.000 0.013 0.000 1.060 75 I HN 0.063 nan 8.210 nan 0.000 0.418 76 V N 0.971 120.892 119.914 0.013 0.000 2.358 76 V HA -0.116 4.004 4.120 0.000 0.000 0.246 76 V C 2.609 178.689 176.094 -0.023 0.000 1.047 76 V CA 1.808 64.137 62.300 0.049 0.000 1.035 76 V CB -0.895 30.990 31.823 0.104 0.000 0.658 76 V HN 0.390 nan 8.190 nan 0.000 0.452 77 A N 0.511 123.262 122.820 -0.116 0.000 1.930 77 A HA -0.188 4.132 4.320 0.000 0.000 0.217 77 A C 2.214 179.408 177.584 -0.649 0.000 1.175 77 A CA 2.081 53.805 52.037 -0.521 0.000 0.627 77 A CB -0.731 18.139 19.000 -0.216 0.000 0.815 77 A HN 0.637 nan 8.150 nan 0.000 0.443 78 K N -0.120 120.099 120.400 -0.302 0.000 2.360 78 K HA -0.011 4.309 4.320 0.000 0.000 0.201 78 K C 1.458 177.930 176.600 -0.213 0.000 1.046 78 K CA 1.029 57.182 56.287 -0.223 0.000 0.940 78 K CB -0.481 31.945 32.500 -0.123 0.000 0.748 78 K HN 0.501 nan 8.250 nan 0.000 0.465 79 L N -0.395 120.697 121.223 -0.219 0.000 2.013 79 L HA 0.014 4.354 4.340 0.000 0.000 0.204 79 L C 1.834 178.666 176.870 -0.062 0.000 1.081 79 L CA 1.081 55.866 54.840 -0.091 0.000 0.751 79 L CB -0.586 41.480 42.059 0.013 0.000 0.901 79 L HN 0.276 nan 8.230 nan 0.000 0.440 80 F N -1.202 118.755 119.950 0.012 0.000 2.802 80 F HA 0.072 4.599 4.527 0.000 0.000 0.302 80 F C 1.209 177.019 175.800 0.016 0.000 1.211 80 F CA 0.467 58.476 58.000 0.015 0.000 1.431 80 F CB -1.142 37.860 39.000 0.003 0.000 1.114 80 F HN 0.123 nan 8.300 nan 0.000 0.567 81 N N -0.840 117.681 118.700 -0.298 0.000 2.211 81 N HA 0.107 4.847 4.740 0.000 0.000 0.216 81 N C 0.908 176.362 175.510 -0.093 0.000 1.240 81 N CA 0.242 53.178 53.050 -0.191 0.000 0.895 81 N CB 0.637 38.908 38.487 -0.359 0.000 1.102 81 N HN 0.332 nan 8.380 nan 0.000 0.498 82 E N -0.056 120.093 120.200 -0.085 0.000 3.762 82 E HA 0.171 4.521 4.350 0.000 0.000 0.198 82 E C 0.834 177.451 176.600 0.029 0.000 1.298 82 E CA -0.183 56.201 56.400 -0.028 0.000 1.439 82 E CB 0.203 29.872 29.700 -0.051 0.000 2.030 82 E HN -0.105 nan 8.360 nan 0.000 0.547 83 L N 1.752 122.990 121.223 0.025 0.000 2.081 83 L HA -0.144 4.196 4.340 0.000 0.000 0.212 83 L C 2.295 179.270 176.870 0.175 0.000 1.080 83 L CA 2.186 57.083 54.840 0.096 0.000 0.754 83 L CB -0.953 41.112 42.059 0.010 0.000 0.893 83 L HN 0.341 nan 8.230 nan 0.000 0.433 84 G N 0.360 109.234 108.800 0.123 0.000 2.545 84 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 84 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 84 G C -0.467 174.521 174.900 0.147 0.000 1.218 84 G CA 1.109 46.299 45.100 0.151 0.000 0.787 84 G HN 0.394 nan 8.290 nan 0.000 0.571 85 P HA 0.007 nan 4.420 nan 0.000 0.229 85 P C 1.521 178.874 177.300 0.088 0.000 1.160 85 P CA 0.573 63.722 63.100 0.083 0.000 0.777 85 P CB 0.034 31.772 31.700 0.063 0.000 0.814 86 R N -0.470 120.108 120.500 0.130 0.000 2.096 86 R HA -0.096 4.244 4.340 0.000 0.000 0.229 86 R C 1.685 178.088 176.300 0.170 0.000 1.134 86 R CA 1.309 57.501 56.100 0.153 0.000 0.917 86 R CB -1.000 29.423 30.300 0.205 0.000 0.832 86 R HN 0.126 nan 8.270 nan 0.000 0.430 87 F N 1.277 121.210 119.950 -0.029 0.000 2.701 87 F HA 0.283 4.810 4.527 0.000 0.000 0.295 87 F C 1.328 177.043 175.800 -0.141 0.000 1.165 87 F CA -0.848 57.018 58.000 -0.224 0.000 1.399 87 F CB -0.110 38.417 39.000 -0.789 0.000 0.996 87 F HN 0.058 nan 8.300 nan 0.000 0.513 88 A N -0.863 121.933 122.820 -0.040 0.000 2.084 88 A HA -0.180 4.140 4.320 0.000 0.000 0.221 88 A C 2.359 179.841 177.584 -0.169 0.000 1.161 88 A CA 1.701 53.702 52.037 -0.061 0.000 0.653 88 A CB -0.724 18.265 19.000 -0.018 0.000 0.802 88 A HN 0.441 nan 8.150 nan 0.000 0.457 89 S N -0.140 115.379 115.700 -0.302 0.000 2.317 89 S HA -0.056 4.414 4.470 0.000 0.000 0.182 89 S C 0.959 175.335 174.600 -0.374 0.000 1.327 89 S CA 0.155 58.158 58.200 -0.327 0.000 2.118 89 S CB -0.241 62.734 63.200 -0.375 0.000 0.645 89 S HN 0.481 nan 8.310 nan 0.000 0.358 90 R N 1.985 122.166 120.500 -0.532 0.000 3.152 90 R HA 0.214 4.554 4.340 0.000 0.000 0.209 90 R C 1.346 177.437 176.300 -0.349 0.000 1.649 90 R CA 0.519 56.386 56.100 -0.388 0.000 1.185 90 R CB -1.600 28.496 30.300 -0.340 0.000 1.258 90 R HN 0.543 nan 8.270 nan 0.000 0.656 91 A N 2.352 125.059 122.820 -0.188 0.000 1.909 91 A HA -0.199 4.121 4.320 0.000 0.000 0.221 91 A C 1.385 179.020 177.584 0.086 0.000 1.223 91 A CA 1.850 53.870 52.037 -0.029 0.000 0.658 91 A CB -0.932 18.067 19.000 -0.000 0.000 0.831 91 A HN 0.638 nan 8.150 nan 0.000 0.462 92 G N -1.272 107.561 108.800 0.054 0.000 2.349 92 G HA2 0.491 4.451 3.960 0.000 0.000 0.232 92 G HA3 0.491 4.451 3.960 0.000 0.000 0.232 92 G C 0.937 175.942 174.900 0.176 0.000 1.240 92 G CA 0.384 45.540 45.100 0.093 0.000 0.870 92 G HN 1.926 nan 8.290 nan 0.000 0.528 93 G N 0.994 109.889 108.800 0.157 0.000 2.939 93 G HA2 0.006 3.966 3.960 0.000 0.000 0.278 93 G HA3 0.006 3.966 3.960 0.000 0.000 0.278 93 G C -0.127 174.902 174.900 0.214 0.000 1.487 93 G CA 0.854 46.052 45.100 0.164 0.000 0.935 93 G HN 1.749 nan 8.290 nan 0.000 0.553 94 Y N -1.135 119.126 120.300 -0.064 0.000 2.465 94 Y HA 0.226 4.776 4.550 0.000 0.000 0.092 94 Y C 1.865 177.594 175.900 -0.285 0.000 0.992 94 Y CA 2.131 60.032 58.100 -0.332 0.000 1.806 94 Y CB -0.523 37.807 38.460 -0.216 0.000 1.128 94 Y HN 1.504 nan 8.280 nan 0.000 0.187 95 T N 2.891 117.506 114.554 0.102 0.000 2.802 95 T HA 0.548 4.898 4.350 0.000 0.000 0.305 95 T C -0.197 174.514 174.700 0.019 0.000 1.053 95 T CA -0.274 61.832 62.100 0.009 0.000 1.058 95 T CB 1.115 69.959 68.868 -0.041 0.000 0.988 95 T HN 0.538 nan 8.240 nan 0.000 0.539 96 R N 0.260 120.773 120.500 0.022 0.000 2.774 96 R HA 0.704 5.044 4.340 0.000 0.000 0.272 96 R C -1.305 175.026 176.300 0.052 0.000 1.000 96 R CA -1.186 54.935 56.100 0.034 0.000 0.906 96 R CB 1.237 31.558 30.300 0.035 0.000 1.227 96 R HN 0.432 nan 8.270 nan 0.000 0.468 97 I N 2.478 123.075 120.570 0.045 0.000 2.441 97 I HA 0.390 4.560 4.170 0.000 0.000 0.295 97 I C -0.481 175.657 176.117 0.035 0.000 0.994 97 I CA -0.975 60.350 61.300 0.042 0.000 1.144 97 I CB 1.522 39.532 38.000 0.017 0.000 1.314 97 I HN 0.575 nan 8.210 nan 0.000 0.445 98 L N 5.915 127.149 121.223 0.018 0.000 2.345 98 L HA 0.321 4.661 4.340 0.000 0.000 0.274 98 L C 0.431 177.185 176.870 -0.194 0.000 0.999 98 L CA -0.618 54.209 54.840 -0.023 0.000 0.849 98 L CB 1.303 43.452 42.059 0.151 0.000 1.220 98 L HN 0.519 nan 8.230 nan 0.000 0.422 99 K N 2.252 122.580 120.400 -0.120 0.000 2.466 99 K HA -0.060 4.260 4.320 0.000 0.000 0.278 99 K C 0.246 176.732 176.600 -0.191 0.000 1.048 99 K CA 0.350 56.558 56.287 -0.131 0.000 1.088 99 K CB 0.751 33.211 32.500 -0.067 0.000 0.884 99 K HN 0.819 nan 8.250 nan 0.000 0.478 100 C N 2.934 122.106 119.300 -0.213 0.000 2.756 100 C HA 0.429 4.889 4.460 0.000 0.000 0.318 100 C C 0.841 175.776 174.990 -0.091 0.000 1.888 100 C CA 1.194 60.091 59.018 -0.200 0.000 2.168 100 C CB -0.715 26.847 27.740 -0.296 0.000 1.758 100 C HN 1.147 nan 8.230 nan 0.000 0.722 101 G N 0.092 108.884 108.800 -0.013 0.000 2.785 101 G HA2 -0.068 3.892 3.960 0.000 0.000 0.685 101 G HA3 -0.068 3.892 3.960 0.000 0.000 0.685 101 G C -0.317 174.786 174.900 0.338 0.000 1.480 101 G CA -0.089 45.114 45.100 0.173 0.000 0.915 101 G HN 1.394 nan 8.290 nan 0.000 0.576 102 F N -1.059 118.872 119.950 -0.032 0.000 2.111 102 F HA -0.178 4.349 4.527 0.000 0.000 0.433 102 F C 1.394 177.182 175.800 -0.019 0.000 1.193 102 F CA 0.854 58.841 58.000 -0.022 0.000 1.413 102 F CB -0.082 38.907 39.000 -0.018 0.000 2.218 102 F HN 0.729 nan 8.300 nan 0.000 0.736 103 R N 3.909 124.465 120.500 0.094 0.000 2.466 103 R HA 0.526 4.867 4.340 0.000 0.000 0.279 103 R C 0.392 176.716 176.300 0.040 0.000 0.976 103 R CA 0.703 56.835 56.100 0.055 0.000 1.081 103 R CB 0.132 30.443 30.300 0.019 0.000 1.215 103 R HN 1.198 nan 8.270 nan 0.000 0.546 104 A N -0.455 122.399 122.820 0.055 0.000 1.574 104 A HA -0.072 4.248 4.320 0.000 0.000 0.304 104 A C 0.916 178.503 177.584 0.005 0.000 0.927 104 A CA 1.004 53.063 52.037 0.038 0.000 0.514 104 A CB -1.483 17.542 19.000 0.042 0.000 1.812 104 A HN 0.819 nan 8.150 nan 0.000 0.245 105 G N 1.626 110.420 108.800 -0.010 0.000 2.490 105 G HA2 -0.089 3.871 3.960 0.000 0.000 0.214 105 G HA3 -0.089 3.871 3.960 0.000 0.000 0.214 105 G C 0.013 174.887 174.900 -0.044 0.000 1.151 105 G CA 0.768 45.855 45.100 -0.022 0.000 0.684 105 G HN 2.389 nan 8.290 nan 0.000 0.518 106 D N 1.075 121.443 120.400 -0.053 0.000 2.513 106 D HA 0.212 4.852 4.640 0.000 0.000 0.295 106 D C -0.302 175.929 176.300 -0.114 0.000 1.202 106 D CA -0.662 53.293 54.000 -0.075 0.000 0.849 106 D CB -1.009 39.758 40.800 -0.054 0.000 1.116 106 D HN 0.480 nan 8.370 nan 0.000 0.502 107 N N 1.103 119.687 118.700 -0.193 0.000 2.180 107 N HA 0.103 4.843 4.740 0.000 0.000 0.284 107 N C -0.333 175.003 175.510 -0.290 0.000 1.326 107 N CA 0.254 53.079 53.050 -0.375 0.000 1.096 107 N CB 0.136 38.251 38.487 -0.620 0.000 1.502 107 N HN 0.471 nan 8.380 nan 0.000 0.482 108 A N 3.212 125.943 122.820 -0.149 0.000 2.371 108 A HA 0.548 4.868 4.320 0.000 0.000 0.311 108 A C -2.281 175.305 177.584 0.003 0.000 1.068 108 A CA -1.743 50.250 52.037 -0.073 0.000 0.744 108 A CB 1.297 20.269 19.000 -0.046 0.000 1.239 108 A HN 0.231 nan 8.150 nan 0.000 0.435 109 P HA 0.027 nan 4.420 nan 0.000 0.267 109 P C -0.008 177.309 177.300 0.028 0.000 1.201 109 P CA 0.277 63.415 63.100 0.063 0.000 0.775 109 P CB 0.571 32.296 31.700 0.041 0.000 0.854 110 M N 1.453 121.054 119.600 0.002 0.000 3.207 110 M HA 0.317 4.797 4.480 0.000 0.000 0.202 110 M C 1.110 177.351 176.300 -0.099 0.000 1.730 110 M CA 0.434 55.713 55.300 -0.036 0.000 1.461 110 M CB -1.721 30.856 32.600 -0.038 0.000 1.013 110 M HN 0.593 nan 8.290 nan 0.000 0.592 111 A N 0.746 123.416 122.820 -0.250 0.000 6.647 111 A HA -0.146 4.174 4.320 0.000 0.000 0.236 111 A C -0.602 176.784 177.584 -0.330 0.000 2.220 111 A CA 1.184 52.976 52.037 -0.408 0.000 0.695 111 A CB -1.792 17.110 19.000 -0.165 0.000 0.942 111 A HN 1.033 nan 8.150 nan 0.000 0.371 112 Y N -3.255 117.052 120.300 0.012 0.000 3.070 112 Y HA 0.508 5.058 4.550 0.000 0.000 0.254 112 Y C 0.479 176.379 175.900 -0.001 0.000 1.070 112 Y CA -0.885 57.218 58.100 0.005 0.000 1.229 112 Y CB -1.792 36.669 38.460 0.002 0.000 1.264 112 Y HN 1.532 nan 8.280 nan 0.000 0.639 113 I N 0.518 121.223 120.570 0.225 0.000 7.292 113 I HA -0.374 3.796 4.170 0.000 0.000 0.126 113 I C 0.609 176.799 176.117 0.122 0.000 1.519 113 I CA 1.412 62.788 61.300 0.127 0.000 2.398 113 I CB -1.010 37.026 38.000 0.060 0.000 3.030 113 I HN 0.689 nan 8.210 nan 0.000 0.266 114 E N -0.547 119.676 120.200 0.039 0.000 2.077 114 E HA 0.641 4.991 4.350 0.000 0.000 0.253 114 E C -1.961 174.623 176.600 -0.026 0.000 1.569 114 E CA -0.274 56.128 56.400 0.004 0.000 0.978 114 E CB 0.951 30.665 29.700 0.023 0.000 1.515 114 E HN 0.875 nan 8.360 nan 0.000 0.476 115 L N -0.394 120.816 121.223 -0.022 0.000 3.586 115 L HA 0.630 4.970 4.340 0.000 0.000 0.267 115 L C -0.107 176.783 176.870 0.034 0.000 0.980 115 L CA -0.912 53.929 54.840 0.000 0.000 1.199 115 L CB 0.498 42.476 42.059 -0.136 0.000 1.946 115 L HN 0.670 nan 8.230 nan 0.000 0.595 116 V N 2.534 122.451 119.914 0.004 0.000 1.880 116 V HA -0.381 3.739 4.120 0.000 0.000 0.263 116 V C 1.290 177.398 176.094 0.022 0.000 0.812 116 V CA 2.363 64.669 62.300 0.010 0.000 2.918 116 V CB -0.452 31.416 31.823 0.075 0.000 1.136 116 V HN 1.311 nan 8.190 nan 0.000 0.243 117 D N -1.983 118.438 120.400 0.034 0.000 2.884 117 D HA -0.244 4.396 4.640 0.000 0.000 0.186 117 D C 0.902 177.213 176.300 0.018 0.000 1.520 117 D CA 1.834 55.846 54.000 0.021 0.000 1.997 117 D CB -0.675 40.128 40.800 0.005 0.000 1.362 117 D HN 0.833 nan 8.370 nan 0.000 0.474 118 R N 2.158 122.669 120.500 0.017 0.000 3.863 118 R HA 0.334 4.674 4.340 0.000 0.000 0.304 118 R C -0.797 175.521 176.300 0.030 0.000 1.485 118 R CA -0.123 55.989 56.100 0.020 0.000 1.355 118 R CB -0.209 30.101 30.300 0.017 0.000 1.457 118 R HN 0.003 nan 8.270 nan 0.000 0.669 119 S N 1.391 117.115 115.700 0.040 0.000 2.558 119 S HA -0.057 4.413 4.470 0.000 0.000 0.287 119 S C -0.052 174.576 174.600 0.047 0.000 1.321 119 S CA -0.011 58.223 58.200 0.057 0.000 1.048 119 S CB 0.390 63.625 63.200 0.059 0.000 0.844 119 S HN 0.505 nan 8.310 nan 0.000 0.512 120 E N 1.255 121.488 120.200 0.055 0.000 2.323 120 E HA 0.134 4.484 4.350 0.000 0.000 0.313 120 E C -0.578 176.040 176.600 0.030 0.000 1.236 120 E CA -0.190 56.235 56.400 0.041 0.000 1.333 120 E CB -0.453 29.274 29.700 0.045 0.000 1.138 120 E HN 0.137 nan 8.360 nan 0.000 0.492 121 K N 0.874 121.289 120.400 0.026 0.000 2.323 121 K HA 0.485 4.805 4.320 0.000 0.000 0.259 121 K C -0.175 176.434 176.600 0.016 0.000 0.947 121 K CA -1.129 55.170 56.287 0.019 0.000 0.819 121 K CB 1.890 34.401 32.500 0.019 0.000 1.109 121 K HN 0.230 nan 8.250 nan 0.000 0.429 122 A N 3.752 126.580 122.820 0.012 0.000 3.004 122 A HA 0.067 4.387 4.320 0.000 0.000 0.252 122 A C 0.294 177.883 177.584 0.009 0.000 1.802 122 A CA 0.014 52.057 52.037 0.010 0.000 1.424 122 A CB -0.788 18.217 19.000 0.009 0.000 1.005 122 A HN 0.708 nan 8.150 nan 0.000 0.631 123 E N 0.226 120.432 120.200 0.010 0.000 4.068 123 E HA 0.618 4.968 4.350 0.000 0.000 0.355 123 E C 0.807 177.411 176.600 0.007 0.000 1.511 123 E CA 0.312 56.717 56.400 0.009 0.000 1.957 123 E CB 0.349 30.054 29.700 0.010 0.000 1.345 123 E HN 0.592 nan 8.360 nan 0.000 0.796 124 A N -0.430 122.394 122.820 0.006 0.000 4.504 124 A HA 0.754 5.074 4.320 0.000 0.000 0.202 124 A C -1.397 176.190 177.584 0.005 0.000 0.770 124 A CA -0.098 51.943 52.037 0.005 0.000 0.714 124 A CB 0.116 19.119 19.000 0.004 0.000 1.741 124 A HN 0.484 nan 8.150 nan 0.000 0.888 125 A N -0.747 122.075 122.820 0.004 0.000 2.276 125 A HA 0.818 5.138 4.320 0.000 0.000 0.316 125 A C 0.051 177.637 177.584 0.002 0.000 1.229 125 A CA 0.413 52.452 52.037 0.003 0.000 0.851 125 A CB 0.232 19.234 19.000 0.003 0.000 1.165 125 A HN 2.295 nan 8.150 nan 0.000 0.513 126 A N 1.619 124.441 122.820 0.002 0.000 2.566 126 A HA 0.904 5.224 4.320 0.000 0.000 0.291 126 A C 0.024 177.608 177.584 0.000 0.000 1.278 126 A CA 0.243 52.281 52.037 0.002 0.000 0.711 126 A CB 0.190 19.191 19.000 0.002 0.000 1.332 126 A HN 1.549 nan 8.150 nan 0.000 0.478 127 E N 0.000 120.200 120.200 0.000 0.000 2.725 127 E HA 0.000 4.350 4.350 0.000 0.000 0.291 127 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 127 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440