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 2qh0_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLKVHHIGYA VKNIDSALKK FKRLGYVEES EVVRDEVRKV YIQFVINGGY DATA SEQUENCE RVELVAPDGE DSPINKTIKK GSTPYHICYE VEDIQKSIEE MSQIGYTLFK DATA SEQUENCE KAEIAPAIDN RKVAFLFSTD IGLIELLEK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 L N 3.032 124.253 121.223 -0.003 0.000 2.418 3 L HA 0.527 4.584 4.340 -0.473 0.000 0.265 3 L C 0.592 177.533 176.870 0.118 0.000 1.143 3 L CA -0.606 54.261 54.840 0.045 0.000 0.809 3 L CB 0.729 42.807 42.059 0.033 0.000 1.124 3 L HN 0.457 nan 8.230 nan 0.000 0.456 4 K N 1.069 121.535 120.400 0.110 0.000 2.118 4 K HA 0.426 4.462 4.320 -0.473 0.000 0.267 4 K C -1.021 175.649 176.600 0.117 0.000 0.991 4 K CA -0.639 55.705 56.287 0.094 0.000 0.916 4 K CB 1.577 34.105 32.500 0.048 0.000 1.041 4 K HN 0.318 nan 8.250 nan 0.000 0.455 5 V N 4.983 124.923 119.914 0.044 0.000 2.461 5 V HA 0.036 3.873 4.120 -0.473 0.000 0.275 5 V C 1.189 177.251 176.094 -0.053 0.000 1.047 5 V CA -0.197 62.041 62.300 -0.102 0.000 0.955 5 V CB 1.004 32.734 31.823 -0.154 0.000 0.988 5 V HN 0.909 nan 8.190 nan 0.000 0.471 6 H N 5.055 124.011 119.070 -0.189 0.000 2.388 6 H HA 0.170 4.447 4.556 -0.465 0.000 0.304 6 H C 0.501 175.850 175.328 0.034 0.000 1.049 6 H CA 1.069 57.075 56.048 -0.071 0.000 1.371 6 H CB 0.656 30.402 29.762 -0.027 0.000 1.436 6 H HN 0.868 nan 8.280 nan 0.000 0.544 7 H N -1.796 117.196 119.070 -0.131 0.000 2.887 7 H HA 0.247 4.515 4.556 -0.480 0.000 0.290 7 H C -1.499 173.779 175.328 -0.083 0.000 1.429 7 H CA -0.831 55.158 56.048 -0.098 0.000 1.137 7 H CB 0.832 30.589 29.762 -0.009 0.000 1.824 7 H HN 0.033 nan 8.280 nan 0.000 0.520 8 I N 1.492 122.144 120.570 0.138 0.000 2.355 8 I HA 0.324 4.211 4.170 -0.473 0.000 0.288 8 I C 0.840 176.942 176.117 -0.026 0.000 0.999 8 I CA -0.693 60.604 61.300 -0.004 0.000 1.163 8 I CB 1.710 39.772 38.000 0.103 0.000 1.316 8 I HN 0.709 nan 8.210 nan 0.000 0.454 9 G N 5.484 113.951 108.800 -0.555 0.000 2.354 9 G HA2 0.169 3.845 3.960 -0.473 0.000 0.266 9 G HA3 0.169 3.845 3.960 -0.473 0.000 0.266 9 G C -1.220 173.500 174.900 -0.301 0.000 1.242 9 G CA 0.054 44.643 45.100 -0.851 0.000 0.923 9 G HN 0.589 nan 8.290 nan 0.000 0.476 10 Y N 2.764 123.055 120.300 -0.016 0.000 2.447 10 Y HA 0.493 4.755 4.550 -0.480 0.000 0.325 10 Y C 0.474 176.524 175.900 0.251 0.000 0.976 10 Y CA -0.935 57.252 58.100 0.145 0.000 1.280 10 Y CB 1.270 39.737 38.460 0.012 0.000 1.104 10 Y HN 0.780 nan 8.280 nan 0.000 0.486 11 A N 4.921 128.010 122.820 0.449 0.000 2.454 11 A HA 0.562 4.598 4.320 -0.473 0.000 0.260 11 A C -0.926 176.794 177.584 0.226 0.000 1.106 11 A CA -0.044 52.086 52.037 0.155 0.000 0.780 11 A CB 0.131 18.971 19.000 -0.268 0.000 1.044 11 A HN 0.518 nan 8.150 nan 0.000 0.498 12 V N 3.339 123.355 119.914 0.170 0.000 3.007 12 V HA 0.263 4.100 4.120 -0.473 0.000 0.311 12 V C 0.880 177.025 176.094 0.084 0.000 1.120 12 V CA -0.721 61.675 62.300 0.160 0.000 0.980 12 V CB 2.187 34.101 31.823 0.152 0.000 1.033 12 V HN 1.056 nan 8.190 nan 0.000 0.429 13 K N 1.496 121.938 120.400 0.070 0.000 2.057 13 K HA -0.023 4.014 4.320 -0.473 0.000 0.206 13 K C 0.477 177.097 176.600 0.033 0.000 1.050 13 K CA 1.411 57.724 56.287 0.043 0.000 0.935 13 K CB 0.056 32.576 32.500 0.033 0.000 0.715 13 K HN 0.626 nan 8.250 nan 0.000 0.439 14 N N -0.534 118.180 118.700 0.023 0.000 2.455 14 N HA 0.090 4.547 4.740 -0.473 0.000 0.285 14 N C 0.445 175.940 175.510 -0.025 0.000 1.080 14 N CA -0.233 52.811 53.050 -0.011 0.000 0.932 14 N CB 0.958 39.431 38.487 -0.023 0.000 1.610 14 N HN -0.255 nan 8.380 nan 0.000 0.493 15 I N 1.572 122.105 120.570 -0.061 0.000 2.118 15 I HA -0.269 3.618 4.170 -0.473 0.000 0.241 15 I C 1.201 177.279 176.117 -0.065 0.000 1.070 15 I CA 1.506 62.762 61.300 -0.074 0.000 1.327 15 I CB -0.714 37.219 38.000 -0.110 0.000 1.034 15 I HN 0.710 nan 8.210 nan 0.000 0.405 16 D N 0.704 121.059 120.400 -0.075 0.000 2.104 16 D HA -0.150 4.206 4.640 -0.473 0.000 0.194 16 D C 2.294 178.579 176.300 -0.024 0.000 0.994 16 D CA 2.047 56.016 54.000 -0.052 0.000 0.830 16 D CB -0.145 40.617 40.800 -0.062 0.000 0.959 16 D HN 0.431 nan 8.370 nan 0.000 0.452 17 S N 1.081 116.770 115.700 -0.019 0.000 2.387 17 S HA 0.012 4.199 4.470 -0.473 0.000 0.226 17 S C 2.244 176.854 174.600 0.016 0.000 1.026 17 S CA 1.046 59.243 58.200 -0.005 0.000 0.972 17 S CB -0.179 63.018 63.200 -0.006 0.000 0.814 17 S HN 0.235 nan 8.310 nan 0.000 0.477 18 A N 2.017 124.858 122.820 0.036 0.000 1.902 18 A HA 0.137 4.173 4.320 -0.473 0.000 0.217 18 A C 2.304 179.995 177.584 0.177 0.000 1.181 18 A CA 1.346 53.450 52.037 0.113 0.000 0.623 18 A CB -0.960 18.104 19.000 0.107 0.000 0.818 18 A HN 0.542 nan 8.150 nan 0.000 0.443 19 L N -0.820 120.440 121.223 0.062 0.000 2.042 19 L HA -0.223 3.833 4.340 -0.473 0.000 0.210 19 L C 2.494 179.406 176.870 0.069 0.000 1.076 19 L CA 1.543 56.408 54.840 0.042 0.000 0.749 19 L CB -0.262 41.789 42.059 -0.013 0.000 0.893 19 L HN 0.300 nan 8.230 nan 0.000 0.432 20 K N -0.001 120.422 120.400 0.038 0.000 2.009 20 K HA -0.184 3.852 4.320 -0.473 0.000 0.210 20 K C 2.038 178.651 176.600 0.020 0.000 1.049 20 K CA 1.233 57.534 56.287 0.023 0.000 0.929 20 K CB -0.378 32.124 32.500 0.004 0.000 0.714 20 K HN 0.239 nan 8.250 nan 0.000 0.440 21 K N 0.242 120.639 120.400 -0.006 0.000 2.009 21 K HA -0.098 3.939 4.320 -0.473 0.000 0.210 21 K C 2.366 178.895 176.600 -0.118 0.000 1.049 21 K CA 1.305 57.535 56.287 -0.094 0.000 0.929 21 K CB -0.572 31.811 32.500 -0.194 0.000 0.714 21 K HN 0.102 nan 8.250 nan 0.000 0.440 22 F N 1.845 121.725 119.950 -0.117 0.000 2.134 22 F HA -0.153 4.086 4.527 -0.480 0.000 0.299 22 F C 2.340 178.186 175.800 0.076 0.000 1.097 22 F CA 1.412 59.333 58.000 -0.132 0.000 1.264 22 F CB -0.158 38.598 39.000 -0.407 0.000 1.001 22 F HN 0.028 nan 8.300 nan 0.000 0.479 23 K N -0.220 120.312 120.400 0.220 0.000 2.097 23 K HA -0.175 3.862 4.320 -0.473 0.000 0.206 23 K C 2.128 178.803 176.600 0.125 0.000 1.049 23 K CA 1.150 57.542 56.287 0.175 0.000 0.933 23 K CB -0.290 32.273 32.500 0.103 0.000 0.717 23 K HN 0.147 nan 8.250 nan 0.000 0.442 24 R N 0.587 121.133 120.500 0.077 0.000 2.193 24 R HA -0.077 3.979 4.340 -0.473 0.000 0.229 24 R C 1.555 177.880 176.300 0.042 0.000 1.110 24 R CA 0.656 56.779 56.100 0.038 0.000 0.988 24 R CB 0.074 30.376 30.300 0.004 0.000 0.871 24 R HN 0.033 nan 8.270 nan 0.000 0.458 25 L N -1.240 120.035 121.223 0.087 0.000 2.446 25 L HA 0.238 4.295 4.340 -0.473 0.000 0.219 25 L C 1.185 178.101 176.870 0.076 0.000 1.116 25 L CA 1.511 56.406 54.840 0.092 0.000 0.844 25 L CB 0.523 42.675 42.059 0.155 0.000 0.970 25 L HN 0.432 nan 8.230 nan 0.000 0.457 26 G N -2.589 106.275 108.800 0.106 0.000 2.151 26 G HA2 -0.234 3.442 3.960 -0.473 0.000 0.140 26 G HA3 -0.234 3.442 3.960 -0.473 0.000 0.140 26 G C -0.105 174.781 174.900 -0.024 0.000 1.020 26 G CA -0.552 44.553 45.100 0.008 0.000 0.688 26 G HN 0.176 nan 8.290 nan 0.000 0.500 27 Y N -0.665 119.679 120.300 0.074 0.000 2.403 27 Y HA 0.666 4.936 4.550 -0.467 0.000 0.323 27 Y C 0.600 176.530 175.900 0.050 0.000 1.226 27 Y CA -0.803 57.344 58.100 0.079 0.000 1.235 27 Y CB 2.120 40.657 38.460 0.128 0.000 1.248 27 Y HN 0.075 nan 8.280 nan 0.000 0.489 28 V N 1.639 121.681 119.914 0.214 0.000 2.760 28 V HA 0.206 4.042 4.120 -0.473 0.000 0.309 28 V C -0.993 175.164 176.094 0.104 0.000 1.077 28 V CA -1.414 60.958 62.300 0.120 0.000 0.910 28 V CB 1.942 33.809 31.823 0.073 0.000 1.008 28 V HN 0.753 nan 8.190 nan 0.000 0.424 29 E N 3.089 123.329 120.200 0.067 0.000 2.344 29 E HA 0.171 4.237 4.350 -0.473 0.000 0.270 29 E C 0.147 176.781 176.600 0.057 0.000 1.021 29 E CA -0.170 56.260 56.400 0.050 0.000 0.887 29 E CB 0.804 30.520 29.700 0.027 0.000 0.997 29 E HN 0.896 nan 8.360 nan 0.000 0.429 30 E N 1.890 122.133 120.200 0.072 0.000 2.481 30 E HA 0.050 4.116 4.350 -0.473 0.000 0.198 30 E C -0.007 176.626 176.600 0.054 0.000 1.027 30 E CA -0.263 56.169 56.400 0.052 0.000 0.900 30 E CB 0.447 30.168 29.700 0.035 0.000 0.993 30 E HN 0.423 nan 8.360 nan 0.000 0.482 31 S N 0.312 116.062 115.700 0.085 0.000 2.607 31 S HA 0.293 4.480 4.470 -0.473 0.000 0.273 31 S C -0.845 173.800 174.600 0.075 0.000 1.148 31 S CA -1.103 57.150 58.200 0.090 0.000 0.833 31 S CB 1.446 64.741 63.200 0.159 0.000 1.130 31 S HN 0.291 nan 8.310 nan 0.000 0.470 32 E N 0.934 121.171 120.200 0.062 0.000 2.283 32 E HA 0.590 4.657 4.350 -0.473 0.000 0.271 32 E C 0.095 176.728 176.600 0.055 0.000 1.031 32 E CA -1.056 55.371 56.400 0.045 0.000 0.868 32 E CB 1.445 31.167 29.700 0.036 0.000 1.094 32 E HN 0.548 nan 8.360 nan 0.000 0.401 33 V N 2.508 122.445 119.914 0.038 0.000 3.209 33 V HA 0.089 3.926 4.120 -0.473 0.000 0.305 33 V C -0.247 175.898 176.094 0.085 0.000 1.127 33 V CA 0.356 62.687 62.300 0.051 0.000 1.235 33 V CB 1.246 33.092 31.823 0.038 0.000 0.987 33 V HN 0.567 nan 8.190 nan 0.000 0.499 34 V N 6.711 126.691 119.914 0.110 0.000 3.012 34 V HA 0.642 4.479 4.120 -0.473 0.000 0.307 34 V C -0.299 175.857 176.094 0.103 0.000 1.166 34 V CA -0.935 61.426 62.300 0.101 0.000 0.974 34 V CB 2.342 34.212 31.823 0.078 0.000 1.040 34 V HN 1.043 nan 8.190 nan 0.000 0.428 35 R N 2.723 123.252 120.500 0.047 0.000 2.573 35 R HA 0.596 4.652 4.340 -0.473 0.000 0.272 35 R C -1.285 174.957 176.300 -0.096 0.000 1.009 35 R CA -0.635 55.401 56.100 -0.107 0.000 1.059 35 R CB 1.124 31.358 30.300 -0.109 0.000 1.112 35 R HN 0.746 nan 8.270 nan 0.000 0.517 36 D N 1.141 121.446 120.400 -0.158 0.000 2.328 36 D HA 0.092 4.449 4.640 -0.473 0.000 0.243 36 D C -0.285 175.956 176.300 -0.099 0.000 1.324 36 D CA -0.197 53.753 54.000 -0.084 0.000 0.966 36 D CB 1.115 41.889 40.800 -0.044 0.000 1.324 36 D HN 0.383 nan 8.370 nan 0.000 0.549 37 E N 0.767 120.919 120.200 -0.080 0.000 2.204 37 E HA -0.076 3.991 4.350 -0.473 0.000 0.195 37 E C 2.037 178.614 176.600 -0.038 0.000 0.990 37 E CA 0.636 56.995 56.400 -0.068 0.000 0.821 37 E CB 0.322 29.994 29.700 -0.047 0.000 0.750 37 E HN 0.318 nan 8.360 nan 0.000 0.477 38 V N 0.648 120.549 119.914 -0.022 0.000 2.261 38 V HA -0.248 3.588 4.120 -0.473 0.000 0.246 38 V C 1.798 177.896 176.094 0.008 0.000 1.047 38 V CA 2.056 64.354 62.300 -0.003 0.000 1.015 38 V CB -0.276 31.551 31.823 0.007 0.000 0.642 38 V HN 0.210 nan 8.190 nan 0.000 0.446 39 R N 0.504 121.012 120.500 0.013 0.000 2.317 39 R HA 0.123 4.179 4.340 -0.473 0.000 0.208 39 R C 0.288 176.594 176.300 0.010 0.000 0.914 39 R CA -0.017 56.106 56.100 0.038 0.000 1.060 39 R CB -0.095 30.250 30.300 0.075 0.000 1.015 39 R HN 0.693 nan 8.270 nan 0.000 0.498 40 K N 0.186 120.567 120.400 -0.033 0.000 4.418 40 K HA -0.173 3.863 4.320 -0.473 0.000 0.285 40 K C -0.494 176.052 176.600 -0.090 0.000 0.874 40 K CA 0.711 56.953 56.287 -0.075 0.000 0.844 40 K CB -2.180 30.293 32.500 -0.045 0.000 1.691 40 K HN 0.170 nan 8.250 nan 0.000 0.433 41 V N -2.725 117.100 119.914 -0.149 0.000 3.232 41 V HA 0.676 4.512 4.120 -0.473 0.000 0.303 41 V C -1.210 174.735 176.094 -0.249 0.000 1.311 41 V CA -1.501 60.729 62.300 -0.117 0.000 1.061 41 V CB 1.330 33.162 31.823 0.015 0.000 1.085 41 V HN 0.269 nan 8.190 nan 0.000 0.447 42 Y N 0.941 121.244 120.300 0.006 0.000 2.377 42 Y HA 0.841 5.107 4.550 -0.474 0.000 0.339 42 Y C 0.113 175.991 175.900 -0.038 0.000 1.011 42 Y CA -0.710 57.383 58.100 -0.012 0.000 1.093 42 Y CB 1.927 40.377 38.460 -0.016 0.000 1.201 42 Y HN 0.575 nan 8.280 nan 0.000 0.455 43 I N 2.862 123.480 120.570 0.079 0.000 2.608 43 I HA 0.466 4.352 4.170 -0.473 0.000 0.295 43 I C -1.011 175.032 176.117 -0.123 0.000 1.049 43 I CA -0.799 60.457 61.300 -0.072 0.000 1.063 43 I CB 2.377 40.313 38.000 -0.108 0.000 1.248 43 I HN 0.504 nan 8.210 nan 0.000 0.424 44 Q N 5.119 124.747 119.800 -0.287 0.000 2.313 44 Q HA 0.439 4.495 4.340 -0.473 0.000 0.260 44 Q C -1.984 173.786 176.000 -0.383 0.000 0.972 44 Q CA -0.534 55.134 55.803 -0.225 0.000 0.886 44 Q CB 1.990 30.661 28.738 -0.112 0.000 1.373 44 Q HN 0.473 nan 8.270 nan 0.000 0.416 45 F N 2.400 122.284 119.950 -0.111 0.000 2.375 45 F HA 0.612 4.851 4.527 -0.479 0.000 0.333 45 F C 0.429 176.159 175.800 -0.116 0.000 1.104 45 F CA -0.355 57.560 58.000 -0.141 0.000 1.149 45 F CB 1.471 40.394 39.000 -0.127 0.000 1.190 45 F HN 0.337 nan 8.300 nan 0.000 0.533 46 V N 1.412 121.359 119.914 0.054 0.000 3.114 46 V HA 0.693 4.529 4.120 -0.473 0.000 0.308 46 V C -1.179 175.029 176.094 0.190 0.000 1.168 46 V CA -0.908 61.428 62.300 0.060 0.000 1.015 46 V CB 2.422 34.189 31.823 -0.094 0.000 1.050 46 V HN 0.562 nan 8.190 nan 0.000 0.433 47 I N 2.643 123.360 120.570 0.246 0.000 2.686 47 I HA 0.573 4.460 4.170 -0.473 0.000 0.295 47 I C -1.168 175.018 176.117 0.114 0.000 1.114 47 I CA -0.242 61.186 61.300 0.213 0.000 1.038 47 I CB 2.231 40.288 38.000 0.097 0.000 1.238 47 I HN 0.950 nan 8.210 nan 0.000 0.420 48 N N 4.006 122.673 118.700 -0.055 0.000 2.577 48 N HA 0.443 4.900 4.740 -0.473 0.000 0.275 48 N C 0.192 175.661 175.510 -0.069 0.000 1.091 48 N CA 0.660 53.524 53.050 -0.311 0.000 0.843 48 N CB 1.853 39.710 38.487 -1.049 0.000 1.295 48 N HN 0.958 nan 8.380 nan 0.000 0.530 49 G N 3.113 111.899 108.800 -0.024 0.000 2.574 49 G HA2 -0.327 3.349 3.960 -0.473 0.000 0.286 49 G HA3 -0.327 3.349 3.960 -0.473 0.000 0.286 49 G C 0.820 175.744 174.900 0.040 0.000 1.212 49 G CA 0.251 45.368 45.100 0.028 0.000 0.979 49 G HN 0.777 nan 8.290 nan 0.000 0.557 50 G N -0.765 108.053 108.800 0.031 0.000 3.026 50 G HA2 0.389 4.065 3.960 -0.473 0.000 0.208 50 G HA3 0.389 4.065 3.960 -0.473 0.000 0.208 50 G C 0.243 175.029 174.900 -0.191 0.000 1.169 50 G CA 0.557 45.596 45.100 -0.102 0.000 0.788 50 G HN 0.547 nan 8.290 nan 0.000 0.533 51 Y N -0.023 120.276 120.300 -0.002 0.000 2.335 51 Y HA 0.486 5.038 4.550 0.002 0.000 0.339 51 Y C 0.631 176.583 175.900 0.087 0.000 0.987 51 Y CA -1.010 57.115 58.100 0.042 0.000 1.140 51 Y CB 1.280 39.779 38.460 0.065 0.000 1.173 51 Y HN -0.067 nan 8.280 nan 0.000 0.486 52 R N 2.649 123.263 120.500 0.189 0.000 2.338 52 R HA 0.738 4.794 4.340 -0.473 0.000 0.317 52 R C -1.894 174.537 176.300 0.218 0.000 0.968 52 R CA -0.549 55.652 56.100 0.168 0.000 0.849 52 R CB 0.941 31.256 30.300 0.025 0.000 1.128 52 R HN 0.546 nan 8.270 nan 0.000 0.448 53 V N 3.983 124.002 119.914 0.175 0.000 2.495 53 V HA 0.262 4.099 4.120 -0.473 0.000 0.298 53 V C -0.396 175.623 176.094 -0.125 0.000 1.031 53 V CA -0.695 61.629 62.300 0.039 0.000 0.871 53 V CB 1.613 33.342 31.823 -0.156 0.000 0.988 53 V HN 0.809 nan 8.190 nan 0.000 0.432 54 E N 5.135 125.226 120.200 -0.182 0.000 2.035 54 E HA 0.420 4.486 4.350 -0.473 0.000 0.271 54 E C -1.050 175.352 176.600 -0.329 0.000 0.953 54 E CA -0.557 55.508 56.400 -0.558 0.000 0.777 54 E CB 0.778 30.032 29.700 -0.743 0.000 1.104 54 E HN 0.624 nan 8.360 nan 0.000 0.408 55 L N 4.175 125.161 121.223 -0.394 0.000 2.367 55 L HA 0.292 4.348 4.340 -0.473 0.000 0.275 55 L C -0.471 176.334 176.870 -0.108 0.000 1.129 55 L CA -0.673 54.029 54.840 -0.229 0.000 0.839 55 L CB 1.023 42.890 42.059 -0.320 0.000 1.133 55 L HN 0.327 nan 8.230 nan 0.000 0.453 56 V N 2.875 122.824 119.914 0.059 0.000 2.409 56 V HA 0.641 4.477 4.120 -0.473 0.000 0.290 56 V C 0.157 176.316 176.094 0.107 0.000 1.017 56 V CA -0.477 61.889 62.300 0.111 0.000 0.841 56 V CB 1.385 33.362 31.823 0.256 0.000 1.003 56 V HN 0.884 nan 8.190 nan 0.000 0.426 57 A N 7.507 130.398 122.820 0.118 0.000 2.337 57 A HA 1.004 5.041 4.320 -0.473 0.000 0.331 57 A C -2.704 174.978 177.584 0.164 0.000 1.137 57 A CA -2.031 50.084 52.037 0.130 0.000 0.807 57 A CB 1.505 20.580 19.000 0.125 0.000 1.250 57 A HN 0.563 nan 8.150 nan 0.000 0.468 58 P HA 0.091 nan 4.420 nan 0.000 0.272 58 P C -0.448 176.955 177.300 0.171 0.000 1.223 58 P CA 0.178 63.338 63.100 0.100 0.000 0.784 58 P CB 1.232 32.968 31.700 0.059 0.000 0.923 59 D N 1.369 121.805 120.400 0.060 0.000 2.255 59 D HA 0.115 4.472 4.640 -0.473 0.000 0.224 59 D C 1.014 177.363 176.300 0.082 0.000 0.997 59 D CA 1.143 55.154 54.000 0.019 0.000 0.906 59 D CB -0.287 40.428 40.800 -0.143 0.000 1.047 59 D HN 0.520 nan 8.370 nan 0.000 0.458 60 G N -0.810 108.010 108.800 0.033 0.000 2.788 60 G HA2 0.335 4.011 3.960 -0.473 0.000 0.293 60 G HA3 0.335 4.011 3.960 -0.473 0.000 0.293 60 G C -0.086 174.829 174.900 0.025 0.000 1.305 60 G CA -0.414 44.707 45.100 0.034 0.000 1.005 60 G HN 0.105 nan 8.290 nan 0.000 0.496 61 E N -0.060 120.152 120.200 0.020 0.000 2.533 61 E HA -0.043 4.023 4.350 -0.473 0.000 0.201 61 E C 0.430 177.033 176.600 0.006 0.000 1.097 61 E CA 0.459 56.867 56.400 0.013 0.000 0.887 61 E CB 0.254 29.960 29.700 0.010 0.000 0.855 61 E HN 0.411 nan 8.360 nan 0.000 0.540 62 D N 0.195 120.598 120.400 0.005 0.000 2.355 62 D HA -0.047 4.309 4.640 -0.473 0.000 0.206 62 D C 0.754 177.054 176.300 0.001 0.000 1.010 62 D CA 0.177 54.177 54.000 0.001 0.000 0.875 62 D CB 0.080 40.880 40.800 -0.000 0.000 0.966 62 D HN -0.089 nan 8.370 nan 0.000 0.512 63 S N 3.186 118.888 115.700 0.003 0.000 2.629 63 S HA -0.007 4.180 4.470 -0.473 0.000 0.302 63 S C -1.228 173.372 174.600 -0.000 0.000 1.244 63 S CA -1.003 57.199 58.200 0.003 0.000 1.098 63 S CB 0.879 64.083 63.200 0.008 0.000 0.858 63 S HN -0.025 nan 8.310 nan 0.000 0.502 64 P HA -0.129 nan 4.420 nan 0.000 0.226 64 P C 1.120 178.404 177.300 -0.027 0.000 1.146 64 P CA 0.926 64.024 63.100 -0.003 0.000 0.773 64 P CB -0.331 31.379 31.700 0.018 0.000 0.772 65 I N -4.504 116.043 120.570 -0.038 0.000 3.059 65 I HA 0.023 3.909 4.170 -0.473 0.000 0.270 65 I C 1.882 177.948 176.117 -0.085 0.000 1.238 65 I CA 0.468 61.708 61.300 -0.101 0.000 1.478 65 I CB -1.011 36.916 38.000 -0.121 0.000 1.097 65 I HN -0.253 nan 8.210 nan 0.000 0.455 66 N N 2.511 121.186 118.700 -0.042 0.000 2.094 66 N HA -0.183 4.273 4.740 -0.473 0.000 0.191 66 N C 1.684 177.171 175.510 -0.039 0.000 1.023 66 N CA 1.400 54.432 53.050 -0.029 0.000 0.857 66 N CB -0.212 38.267 38.487 -0.013 0.000 1.013 66 N HN 0.478 nan 8.380 nan 0.000 0.426 67 K N 0.566 120.940 120.400 -0.042 0.000 2.009 67 K HA -0.065 3.971 4.320 -0.473 0.000 0.210 67 K C 2.053 178.619 176.600 -0.057 0.000 1.049 67 K CA 1.255 57.518 56.287 -0.041 0.000 0.929 67 K CB -1.016 31.462 32.500 -0.037 0.000 0.714 67 K HN 0.225 nan 8.250 nan 0.000 0.440 68 T N 2.351 116.848 114.554 -0.096 0.000 2.721 68 T HA -0.157 3.909 4.350 -0.473 0.000 0.268 68 T C 1.770 176.407 174.700 -0.105 0.000 1.038 68 T CA 1.707 63.725 62.100 -0.137 0.000 1.145 68 T CB -0.280 68.406 68.868 -0.303 0.000 0.858 68 T HN 0.482 nan 8.240 nan 0.000 0.459 69 I N -1.341 119.178 120.570 -0.084 0.000 3.891 69 I HA 0.413 4.299 4.170 -0.473 0.000 0.331 69 I C 1.809 177.913 176.117 -0.021 0.000 1.406 69 I CA -0.233 61.041 61.300 -0.043 0.000 1.139 69 I CB -0.122 37.863 38.000 -0.025 0.000 1.056 69 I HN -0.026 nan 8.210 nan 0.000 0.399 70 K N 2.580 122.966 120.400 -0.024 0.000 2.127 70 K HA -0.143 3.894 4.320 -0.473 0.000 0.208 70 K C 1.254 177.850 176.600 -0.006 0.000 1.047 70 K CA 1.630 57.909 56.287 -0.013 0.000 0.927 70 K CB 0.098 32.589 32.500 -0.014 0.000 0.716 70 K HN 0.449 nan 8.250 nan 0.000 0.450 71 K N 0.020 120.416 120.400 -0.006 0.000 2.493 71 K HA 0.163 4.200 4.320 -0.473 0.000 0.207 71 K C -0.157 176.446 176.600 0.005 0.000 1.033 71 K CA 0.228 56.515 56.287 -0.001 0.000 1.161 71 K CB 1.164 33.664 32.500 -0.001 0.000 0.873 71 K HN 0.393 nan 8.250 nan 0.000 0.491 72 G N 0.506 109.311 108.800 0.008 0.000 2.440 72 G HA2 -0.169 3.507 3.960 -0.473 0.000 0.684 72 G HA3 -0.169 3.507 3.960 -0.473 0.000 0.684 72 G C -0.715 174.207 174.900 0.036 0.000 1.309 72 G CA -1.121 43.993 45.100 0.023 0.000 0.931 72 G HN 0.043 nan 8.290 nan 0.000 0.612 73 S N -0.648 115.098 115.700 0.077 0.000 2.573 73 S HA 0.671 4.858 4.470 -0.473 0.000 0.277 73 S C 0.515 175.183 174.600 0.113 0.000 1.346 73 S CA 0.901 59.189 58.200 0.146 0.000 1.034 73 S CB 1.463 64.818 63.200 0.259 0.000 0.879 73 S HN 1.649 nan 8.310 nan 0.000 0.528 74 T N 2.369 116.930 114.554 0.012 0.000 3.003 74 T HA 0.377 4.443 4.350 -0.473 0.000 0.354 74 T C -3.222 171.137 174.700 -0.568 0.000 1.651 74 T CA -1.413 60.528 62.100 -0.265 0.000 1.103 74 T CB 1.428 70.232 68.868 -0.107 0.000 1.450 74 T HN 0.301 nan 8.240 nan 0.000 0.484 75 P HA 0.228 nan 4.420 nan 0.000 0.271 75 P C -0.545 176.702 177.300 -0.089 0.000 1.216 75 P CA 0.004 62.743 63.100 -0.603 0.000 0.776 75 P CB 0.211 31.642 31.700 -0.448 0.000 0.881 76 Y N 0.122 120.322 120.300 -0.167 0.000 2.540 76 Y HA 0.347 4.617 4.550 -0.468 0.000 0.257 76 Y C 0.414 176.372 175.900 0.098 0.000 1.090 76 Y CA -0.521 57.565 58.100 -0.023 0.000 1.242 76 Y CB 0.250 38.726 38.460 0.026 0.000 1.325 76 Y HN 0.493 nan 8.280 nan 0.000 0.544 77 H N -0.825 118.058 119.070 -0.310 0.000 2.950 77 H HA 0.552 4.826 4.556 -0.469 0.000 0.307 77 H C -1.998 173.243 175.328 -0.145 0.000 1.403 77 H CA -1.292 54.630 56.048 -0.209 0.000 1.145 77 H CB 1.049 30.660 29.762 -0.251 0.000 1.844 77 H HN 0.138 nan 8.280 nan 0.000 0.515 78 I N 1.419 122.013 120.570 0.040 0.000 2.498 78 I HA 0.239 4.125 4.170 -0.473 0.000 0.290 78 I C -0.225 175.770 176.117 -0.204 0.000 1.032 78 I CA -0.869 60.326 61.300 -0.175 0.000 1.073 78 I CB 2.070 39.961 38.000 -0.181 0.000 1.251 78 I HN 0.572 nan 8.210 nan 0.000 0.426 79 C N 6.999 126.015 119.300 -0.473 0.000 2.341 79 C HA 0.621 4.798 4.460 -0.473 0.000 0.338 79 C C -0.672 173.993 174.990 -0.541 0.000 1.257 79 C CA -0.264 58.509 59.018 -0.408 0.000 1.883 79 C CB -0.101 27.270 27.740 -0.614 0.000 2.334 79 C HN 0.631 nan 8.230 nan 0.000 0.524 80 Y N 2.806 123.070 120.300 -0.060 0.000 2.485 80 Y HA 0.484 4.754 4.550 -0.467 0.000 0.345 80 Y C 0.449 176.320 175.900 -0.047 0.000 0.998 80 Y CA -0.616 57.461 58.100 -0.039 0.000 1.059 80 Y CB 1.072 39.505 38.460 -0.046 0.000 1.234 80 Y HN 0.593 nan 8.280 nan 0.000 0.461 81 E N 1.516 121.780 120.200 0.107 0.000 2.266 81 E HA 0.556 4.623 4.350 -0.473 0.000 0.277 81 E C -1.250 175.364 176.600 0.022 0.000 1.018 81 E CA -0.633 55.780 56.400 0.021 0.000 0.840 81 E CB 2.360 32.057 29.700 -0.005 0.000 1.082 81 E HN 0.347 nan 8.360 nan 0.000 0.395 82 V N 2.332 122.239 119.914 -0.012 0.000 3.216 82 V HA 0.064 3.901 4.120 -0.473 0.000 0.302 82 V C 0.050 176.127 176.094 -0.028 0.000 1.286 82 V CA -0.534 61.755 62.300 -0.018 0.000 1.048 82 V CB 2.178 33.986 31.823 -0.025 0.000 1.081 82 V HN 0.661 nan 8.190 nan 0.000 0.442 83 E N 1.079 121.264 120.200 -0.025 0.000 2.004 83 E HA -0.005 4.061 4.350 -0.473 0.000 0.194 83 E C 0.333 176.917 176.600 -0.027 0.000 0.981 83 E CA 0.971 57.356 56.400 -0.025 0.000 0.842 83 E CB -0.125 29.562 29.700 -0.021 0.000 0.796 83 E HN 0.719 nan 8.360 nan 0.000 0.477 84 D N 0.850 121.235 120.400 -0.024 0.000 2.441 84 D HA 0.065 4.422 4.640 -0.473 0.000 0.221 84 D C 1.077 177.361 176.300 -0.026 0.000 1.156 84 D CA -0.116 53.870 54.000 -0.023 0.000 0.896 84 D CB 0.469 41.258 40.800 -0.018 0.000 1.028 84 D HN 0.084 nan 8.370 nan 0.000 0.509 85 I N 3.216 123.769 120.570 -0.028 0.000 2.127 85 I HA -0.304 3.583 4.170 -0.473 0.000 0.241 85 I C 1.871 177.974 176.117 -0.024 0.000 1.075 85 I CA 1.125 62.407 61.300 -0.031 0.000 1.334 85 I CB 0.298 38.278 38.000 -0.033 0.000 1.040 85 I HN 0.366 nan 8.210 nan 0.000 0.405 86 Q N 0.626 120.416 119.800 -0.017 0.000 2.181 86 Q HA -0.289 3.768 4.340 -0.473 0.000 0.205 86 Q C 2.026 178.021 176.000 -0.009 0.000 0.980 86 Q CA 1.683 57.481 55.803 -0.009 0.000 0.862 86 Q CB -0.400 28.335 28.738 -0.006 0.000 0.905 86 Q HN 0.586 nan 8.270 nan 0.000 0.429 87 K N 0.681 121.072 120.400 -0.014 0.000 1.975 87 K HA -0.103 3.933 4.320 -0.473 0.000 0.210 87 K C 2.243 178.831 176.600 -0.020 0.000 1.041 87 K CA 1.515 57.794 56.287 -0.014 0.000 0.942 87 K CB -0.040 32.451 32.500 -0.015 0.000 0.729 87 K HN 0.194 nan 8.250 nan 0.000 0.439 88 S N 0.989 116.671 115.700 -0.031 0.000 2.420 88 S HA -0.175 4.011 4.470 -0.473 0.000 0.237 88 S C 2.025 176.591 174.600 -0.057 0.000 1.023 88 S CA 1.259 59.431 58.200 -0.048 0.000 0.991 88 S CB -0.675 62.489 63.200 -0.061 0.000 0.792 88 S HN 0.339 nan 8.310 nan 0.000 0.488 89 I N 2.810 123.356 120.570 -0.041 0.000 2.179 89 I HA -0.233 3.653 4.170 -0.473 0.000 0.242 89 I C 3.003 179.115 176.117 -0.007 0.000 1.088 89 I CA 2.010 63.292 61.300 -0.030 0.000 1.357 89 I CB -0.405 37.592 38.000 -0.005 0.000 1.051 89 I HN 0.588 nan 8.210 nan 0.000 0.409 90 E N 0.932 121.133 120.200 0.002 0.000 2.216 90 E HA -0.193 3.873 4.350 -0.473 0.000 0.192 90 E C 1.599 178.208 176.600 0.016 0.000 0.988 90 E CA 0.789 57.199 56.400 0.016 0.000 0.834 90 E CB -0.280 29.428 29.700 0.014 0.000 0.772 90 E HN 0.556 nan 8.360 nan 0.000 0.479 91 E N 0.497 120.696 120.200 -0.000 0.000 2.208 91 E HA -0.078 3.988 4.350 -0.473 0.000 0.193 91 E C 1.991 178.600 176.600 0.015 0.000 0.988 91 E CA 1.017 57.418 56.400 0.002 0.000 0.828 91 E CB -0.075 29.617 29.700 -0.013 0.000 0.763 91 E HN 0.385 nan 8.360 nan 0.000 0.478 92 M N 0.070 119.669 119.600 -0.002 0.000 2.394 92 M HA -0.003 4.194 4.480 -0.473 0.000 0.266 92 M C 2.114 178.507 176.300 0.155 0.000 1.098 92 M CA 0.546 55.863 55.300 0.029 0.000 1.149 92 M CB 0.397 32.870 32.600 -0.210 0.000 1.369 92 M HN -0.103 nan 8.290 nan 0.000 0.450 93 S N 0.605 116.369 115.700 0.107 0.000 2.500 93 S HA -0.108 4.078 4.470 -0.473 0.000 0.239 93 S C 1.101 175.771 174.600 0.116 0.000 0.989 93 S CA 0.968 59.251 58.200 0.137 0.000 0.951 93 S CB -0.228 63.030 63.200 0.097 0.000 0.759 93 S HN 0.521 nan 8.310 nan 0.000 0.523 94 Q N -0.578 119.278 119.800 0.093 0.000 2.206 94 Q HA 0.392 4.449 4.340 -0.473 0.000 0.265 94 Q C -0.092 175.949 176.000 0.069 0.000 0.866 94 Q CA -0.038 55.806 55.803 0.068 0.000 1.073 94 Q CB 0.514 29.280 28.738 0.046 0.000 1.165 94 Q HN 0.332 nan 8.270 nan 0.000 0.465 95 I N -1.793 118.838 120.570 0.102 0.000 4.730 95 I HA 0.252 4.139 4.170 -0.473 0.000 0.332 95 I C 1.070 177.215 176.117 0.046 0.000 1.299 95 I CA 0.307 61.660 61.300 0.088 0.000 1.294 95 I CB 1.848 39.928 38.000 0.134 0.000 1.317 95 I HN 0.235 nan 8.210 nan 0.000 0.457 96 G N -0.784 108.047 108.800 0.052 0.000 2.870 96 G HA2 -0.128 3.548 3.960 -0.473 0.000 0.216 96 G HA3 -0.128 3.548 3.960 -0.473 0.000 0.216 96 G C -0.281 174.540 174.900 -0.131 0.000 0.973 96 G CA -0.609 44.448 45.100 -0.072 0.000 0.807 96 G HN 0.079 nan 8.290 nan 0.000 0.573 97 Y N 1.457 121.779 120.300 0.037 0.000 2.419 97 Y HA 0.651 4.917 4.550 -0.474 0.000 0.328 97 Y C 0.792 176.760 175.900 0.114 0.000 1.162 97 Y CA 0.154 58.295 58.100 0.068 0.000 1.174 97 Y CB 2.069 40.557 38.460 0.046 0.000 1.228 97 Y HN 0.163 nan 8.280 nan 0.000 0.473 98 T N 1.175 115.948 114.554 0.365 0.000 2.824 98 T HA 0.500 4.566 4.350 -0.473 0.000 0.282 98 T C -1.056 173.866 174.700 0.371 0.000 0.993 98 T CA -0.898 61.386 62.100 0.307 0.000 0.967 98 T CB 1.045 70.083 68.868 0.283 0.000 0.960 98 T HN 0.496 nan 8.240 nan 0.000 0.441 99 L N 3.409 124.800 121.223 0.281 0.000 2.426 99 L HA 0.573 4.629 4.340 -0.473 0.000 0.271 99 L C -1.108 175.995 176.870 0.389 0.000 1.169 99 L CA -0.284 54.732 54.840 0.294 0.000 0.836 99 L CB -0.168 41.996 42.059 0.175 0.000 1.112 99 L HN 0.690 nan 8.230 nan 0.000 0.465 100 F N 6.009 126.047 119.950 0.146 0.000 2.404 100 F HA 0.414 4.660 4.527 -0.469 0.000 0.354 100 F C 0.783 176.654 175.800 0.119 0.000 1.122 100 F CA -0.288 57.796 58.000 0.139 0.000 1.080 100 F CB 1.177 40.306 39.000 0.214 0.000 1.131 100 F HN 0.732 nan 8.300 nan 0.000 0.471 101 K N 2.626 123.090 120.400 0.106 0.000 4.289 101 K HA -0.361 3.675 4.320 -0.473 0.000 0.230 101 K C 0.269 176.917 176.600 0.079 0.000 0.717 101 K CA 2.884 59.218 56.287 0.078 0.000 0.703 101 K CB -0.826 31.749 32.500 0.124 0.000 0.779 101 K HN 0.710 nan 8.250 nan 0.000 0.801 102 K N -2.361 118.092 120.400 0.088 0.000 2.873 102 K HA 0.636 4.672 4.320 -0.473 0.000 0.241 102 K C -1.359 175.272 176.600 0.051 0.000 1.985 102 K CA -0.053 56.270 56.287 0.060 0.000 1.171 102 K CB 1.279 33.801 32.500 0.037 0.000 2.288 102 K HN 0.685 nan 8.250 nan 0.000 0.422 103 A N 2.063 124.902 122.820 0.033 0.000 1.047 103 A HA 0.190 4.226 4.320 -0.473 0.000 0.196 103 A C -1.541 176.043 177.584 -0.001 0.000 1.108 103 A CA -0.733 51.308 52.037 0.007 0.000 0.887 103 A CB -0.067 18.934 19.000 0.002 0.000 0.573 103 A HN 0.090 nan 8.150 nan 0.000 0.433 104 E N 0.724 120.920 120.200 -0.007 0.000 2.243 104 E HA 0.688 4.755 4.350 -0.473 0.000 0.260 104 E C -0.051 176.540 176.600 -0.014 0.000 0.985 104 E CA -0.912 55.485 56.400 -0.004 0.000 0.858 104 E CB 1.099 30.803 29.700 0.007 0.000 1.210 104 E HN 0.537 nan 8.360 nan 0.000 0.411 105 I N 1.038 121.604 120.570 -0.007 0.000 2.754 105 I HA 0.119 4.005 4.170 -0.473 0.000 0.285 105 I C 0.191 176.307 176.117 -0.001 0.000 1.166 105 I CA 0.373 61.669 61.300 -0.007 0.000 1.417 105 I CB 0.529 38.527 38.000 -0.003 0.000 1.382 105 I HN 0.474 nan 8.210 nan 0.000 0.588 106 A N 7.747 130.569 122.820 0.004 0.000 2.323 106 A HA 0.632 4.668 4.320 -0.473 0.000 0.305 106 A C -1.998 175.608 177.584 0.037 0.000 1.275 106 A CA -1.205 50.847 52.037 0.024 0.000 0.804 106 A CB 0.463 19.485 19.000 0.035 0.000 1.152 106 A HN 0.553 nan 8.150 nan 0.000 0.487 107 P HA -0.170 nan 4.420 nan 0.000 0.218 107 P C 1.551 178.890 177.300 0.065 0.000 1.148 107 P CA 1.998 65.121 63.100 0.039 0.000 0.822 107 P CB 0.365 32.082 31.700 0.028 0.000 0.784 108 A N -1.226 121.656 122.820 0.103 0.000 2.167 108 A HA 0.016 4.052 4.320 -0.473 0.000 0.214 108 A C 1.402 179.111 177.584 0.209 0.000 1.151 108 A CA 0.785 52.929 52.037 0.179 0.000 0.735 108 A CB -0.881 18.254 19.000 0.224 0.000 0.802 108 A HN 0.173 nan 8.150 nan 0.000 0.467 109 I N 0.268 120.916 120.570 0.130 0.000 3.064 109 I HA 0.146 4.032 4.170 -0.473 0.000 0.340 109 I C -0.874 175.242 176.117 -0.003 0.000 1.405 109 I CA -0.351 60.976 61.300 0.046 0.000 0.912 109 I CB 0.027 38.057 38.000 0.050 0.000 1.993 109 I HN 0.047 nan 8.210 nan 0.000 0.547 110 D N 2.124 122.528 120.400 0.007 0.000 2.751 110 D HA -0.259 4.097 4.640 -0.473 0.000 0.233 110 D C 0.356 176.651 176.300 -0.008 0.000 1.149 110 D CA 1.128 55.125 54.000 -0.005 0.000 0.682 110 D CB -1.400 39.386 40.800 -0.024 0.000 1.068 110 D HN 0.794 nan 8.370 nan 0.000 0.429 111 N N -1.865 116.836 118.700 0.002 0.000 2.778 111 N HA -0.275 4.181 4.740 -0.473 0.000 0.249 111 N C 0.130 175.631 175.510 -0.014 0.000 1.069 111 N CA 1.022 54.070 53.050 -0.002 0.000 0.831 111 N CB -0.559 37.926 38.487 -0.003 0.000 1.142 111 N HN 0.455 nan 8.380 nan 0.000 0.573 112 R N 1.382 121.867 120.500 -0.024 0.000 2.679 112 R HA 0.284 4.341 4.340 -0.473 0.000 0.269 112 R C 0.362 176.641 176.300 -0.035 0.000 1.076 112 R CA -0.072 56.005 56.100 -0.039 0.000 1.160 112 R CB 0.613 30.873 30.300 -0.066 0.000 1.054 112 R HN 0.061 nan 8.270 nan 0.000 0.507 113 K N 1.207 121.583 120.400 -0.039 0.000 2.185 113 K HA 0.296 4.333 4.320 -0.473 0.000 0.271 113 K C -0.399 176.166 176.600 -0.057 0.000 1.013 113 K CA -0.404 55.860 56.287 -0.040 0.000 0.943 113 K CB 1.296 33.777 32.500 -0.033 0.000 0.998 113 K HN 0.384 nan 8.250 nan 0.000 0.468 114 V N -2.106 117.764 119.914 -0.072 0.000 3.007 114 V HA 0.914 4.751 4.120 -0.473 0.000 0.311 114 V C -1.215 174.787 176.094 -0.152 0.000 1.120 114 V CA -1.001 61.225 62.300 -0.123 0.000 0.980 114 V CB 1.788 33.517 31.823 -0.158 0.000 1.033 114 V HN 0.857 nan 8.190 nan 0.000 0.429 115 A N 2.589 125.293 122.820 -0.192 0.000 2.520 115 A HA 0.887 4.923 4.320 -0.473 0.000 0.298 115 A C -1.552 175.944 177.584 -0.146 0.000 1.051 115 A CA -0.386 51.573 52.037 -0.129 0.000 0.690 115 A CB 1.530 20.516 19.000 -0.023 0.000 1.281 115 A HN 0.824 nan 8.150 nan 0.000 0.402 116 F N 1.113 121.082 119.950 0.033 0.000 2.404 116 F HA 0.715 4.957 4.527 -0.476 0.000 0.339 116 F C 0.218 176.019 175.800 0.001 0.000 1.105 116 F CA -0.566 57.406 58.000 -0.046 0.000 1.087 116 F CB 1.489 40.417 39.000 -0.120 0.000 1.143 116 F HN 0.414 nan 8.300 nan 0.000 0.491 117 L N 3.202 124.540 121.223 0.193 0.000 2.350 117 L HA 0.587 4.643 4.340 -0.473 0.000 0.260 117 L C -1.233 175.780 176.870 0.239 0.000 1.015 117 L CA -0.899 54.065 54.840 0.207 0.000 0.821 117 L CB 2.577 44.682 42.059 0.077 0.000 1.370 117 L HN 0.526 nan 8.230 nan 0.000 0.416 118 F N 0.231 120.300 119.950 0.198 0.000 2.629 118 F HA 0.748 4.992 4.527 -0.472 0.000 0.316 118 F C -0.637 175.229 175.800 0.111 0.000 1.081 118 F CA -0.316 57.750 58.000 0.110 0.000 0.954 118 F CB 2.294 41.304 39.000 0.017 0.000 1.337 118 F HN 0.334 nan 8.300 nan 0.000 0.474 119 S N 1.198 116.337 115.700 -0.935 0.000 2.551 119 S HA 0.181 4.368 4.470 -0.473 0.000 0.325 119 S C 0.306 174.330 174.600 -0.960 0.000 0.963 119 S CA -0.075 57.720 58.200 -0.676 0.000 0.876 119 S CB 0.306 63.061 63.200 -0.743 0.000 1.132 119 S HN 1.036 nan 8.310 nan 0.000 0.458 120 T N 1.511 115.744 114.554 -0.535 0.000 2.649 120 T HA -0.258 3.808 4.350 -0.473 0.000 0.268 120 T C 1.511 176.059 174.700 -0.253 0.000 1.036 120 T CA 2.150 64.085 62.100 -0.275 0.000 1.157 120 T CB -0.917 67.972 68.868 0.034 0.000 0.861 120 T HN 0.825 nan 8.240 nan 0.000 0.445 121 D N 1.008 121.271 120.400 -0.228 0.000 2.158 121 D HA -0.120 4.237 4.640 -0.473 0.000 0.197 121 D C 2.075 178.271 176.300 -0.174 0.000 0.995 121 D CA 1.398 55.295 54.000 -0.171 0.000 0.846 121 D CB -0.196 40.502 40.800 -0.169 0.000 0.941 121 D HN 0.564 nan 8.370 nan 0.000 0.456 122 I N -0.691 119.728 120.570 -0.252 0.000 4.124 122 I HA 0.239 4.125 4.170 -0.473 0.000 0.311 122 I C 1.123 177.122 176.117 -0.198 0.000 1.259 122 I CA 0.969 62.167 61.300 -0.169 0.000 1.315 122 I CB 0.912 38.843 38.000 -0.115 0.000 1.223 122 I HN 0.255 nan 8.210 nan 0.000 0.441 123 G N 1.650 110.189 108.800 -0.436 0.000 2.451 123 G HA2 -0.197 3.479 3.960 -0.473 0.000 0.208 123 G HA3 -0.197 3.479 3.960 -0.473 0.000 0.208 123 G C -1.076 173.582 174.900 -0.404 0.000 1.248 123 G CA -0.162 44.627 45.100 -0.517 0.000 0.989 123 G HN 0.222 nan 8.290 nan 0.000 0.559 124 L N 1.706 122.904 121.223 -0.041 0.000 2.290 124 L HA 0.789 4.846 4.340 -0.473 0.000 0.284 124 L C 0.604 177.538 176.870 0.107 0.000 1.078 124 L CA -0.331 54.542 54.840 0.055 0.000 0.815 124 L CB 0.502 42.555 42.059 -0.009 0.000 1.162 124 L HN 0.949 nan 8.230 nan 0.000 0.435 125 I N 1.130 121.800 120.570 0.167 0.000 2.892 125 I HA 0.675 4.561 4.170 -0.473 0.000 0.306 125 I C -1.002 175.283 176.117 0.279 0.000 1.078 125 I CA -0.756 60.697 61.300 0.255 0.000 1.032 125 I CB 2.174 40.315 38.000 0.235 0.000 1.229 125 I HN 0.680 nan 8.210 nan 0.000 0.435 126 E N 4.273 124.619 120.200 0.243 0.000 2.227 126 E HA 0.641 4.708 4.350 -0.473 0.000 0.268 126 E C -1.785 174.840 176.600 0.042 0.000 0.907 126 E CA -0.888 55.538 56.400 0.044 0.000 0.786 126 E CB 2.268 31.895 29.700 -0.121 0.000 1.191 126 E HN 0.667 nan 8.360 nan 0.000 0.411 127 L N 4.331 125.525 121.223 -0.048 0.000 2.341 127 L HA 0.485 4.541 4.340 -0.473 0.000 0.278 127 L C -0.995 175.839 176.870 -0.060 0.000 1.005 127 L CA -1.097 53.729 54.840 -0.022 0.000 0.818 127 L CB 1.470 43.504 42.059 -0.041 0.000 1.259 127 L HN 0.453 nan 8.230 nan 0.000 0.418 128 L N 3.138 124.333 121.223 -0.046 0.000 2.356 128 L HA 0.404 4.461 4.340 -0.473 0.000 0.277 128 L C -0.190 176.629 176.870 -0.084 0.000 0.996 128 L CA -0.154 54.637 54.840 -0.082 0.000 0.822 128 L CB 1.833 43.814 42.059 -0.131 0.000 1.256 128 L HN 0.544 nan 8.230 nan 0.000 0.413 129 E N 4.670 124.822 120.200 -0.081 0.000 2.257 129 E HA 0.211 4.277 4.350 -0.473 0.000 0.278 129 E C -0.559 175.991 176.600 -0.084 0.000 1.049 129 E CA -0.297 56.062 56.400 -0.068 0.000 0.876 129 E CB 0.604 30.271 29.700 -0.054 0.000 1.035 129 E HN 0.654 nan 8.360 nan 0.000 0.419 130 K N 0.000 120.357 120.400 -0.072 0.000 2.780 130 K HA 0.000 4.036 4.320 -0.473 0.000 0.191 130 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 130 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 130 K HN 0.000 nan 8.250 nan 0.000 0.543