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 2nm2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQDTIFLKGM RFYGYHGALS AENEIGQIFK VDVTLKVDLS EAGRTDNVID DATA SEQUENCE TVHYGEVFEE VKSIMEGKAV NLLEHLAERI ANRINSQYNR VMETKVRITK DATA SEQUENCE ENPPIPGHYD GVGIEIVREN K 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 Q N -0.643 119.174 119.800 0.027 0.000 2.247 2 Q HA 0.149 4.489 4.340 -0.000 0.000 0.204 2 Q C -0.505 175.521 176.000 0.044 0.000 0.872 2 Q CA -0.166 55.657 55.803 0.033 0.000 0.951 2 Q CB 0.602 29.358 28.738 0.030 0.000 1.099 2 Q HN 0.482 nan 8.270 nan 0.000 0.501 3 D N 2.306 122.730 120.400 0.040 0.000 2.449 3 D HA 0.072 4.711 4.640 -0.000 0.000 0.236 3 D C 0.203 176.537 176.300 0.056 0.000 1.149 3 D CA 0.776 54.802 54.000 0.044 0.000 0.878 3 D CB 0.740 41.558 40.800 0.030 0.000 1.198 3 D HN 0.083 nan 8.370 nan 0.000 0.446 4 T N -1.846 112.751 114.554 0.070 0.000 2.868 4 T HA 0.698 5.048 4.350 -0.000 0.000 0.306 4 T C -0.500 174.226 174.700 0.043 0.000 1.224 4 T CA -0.946 61.210 62.100 0.094 0.000 1.012 4 T CB 0.854 69.831 68.868 0.181 0.000 1.221 4 T HN 0.273 nan 8.240 nan 0.000 0.499 5 I N 2.538 123.123 120.570 0.025 0.000 2.447 5 I HA 0.645 4.815 4.170 -0.000 0.000 0.287 5 I C -1.118 174.986 176.117 -0.021 0.000 1.023 5 I CA -0.983 60.265 61.300 -0.087 0.000 1.083 5 I CB 1.382 39.360 38.000 -0.036 0.000 1.245 5 I HN 0.763 nan 8.210 nan 0.000 0.434 6 F N 6.173 126.134 119.950 0.017 0.000 2.640 6 F HA 0.746 5.273 4.527 0.000 0.000 0.324 6 F C -1.337 174.433 175.800 -0.049 0.000 1.077 6 F CA -1.341 56.656 58.000 -0.005 0.000 0.965 6 F CB 1.177 40.172 39.000 -0.008 0.000 1.351 6 F HN -0.003 nan 8.300 nan 0.000 0.487 7 L N 2.514 123.925 121.223 0.313 0.000 2.594 7 L HA 0.349 4.689 4.340 -0.000 0.000 0.245 7 L C -0.561 176.416 176.870 0.179 0.000 1.460 7 L CA -0.578 54.365 54.840 0.171 0.000 0.865 7 L CB 0.255 42.399 42.059 0.143 0.000 1.131 7 L HN 0.684 nan 8.230 nan 0.000 0.506 8 K N 1.017 121.532 120.400 0.192 0.000 2.322 8 K HA 0.474 4.794 4.320 -0.000 0.000 0.283 8 K C 1.059 177.678 176.600 0.032 0.000 1.042 8 K CA 0.469 56.787 56.287 0.051 0.000 0.958 8 K CB 1.494 33.936 32.500 -0.097 0.000 0.984 8 K HN 0.646 nan 8.250 nan 0.000 0.473 9 G N 2.685 111.511 108.800 0.044 0.000 2.134 9 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.209 9 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.209 9 G C 0.130 175.054 174.900 0.040 0.000 0.993 9 G CA -0.447 44.672 45.100 0.032 0.000 0.669 9 G HN 0.525 nan 8.290 nan 0.000 0.519 10 M N 0.903 120.575 119.600 0.119 0.000 2.307 10 M HA 0.262 4.741 4.480 -0.000 0.000 0.346 10 M C 0.760 177.143 176.300 0.138 0.000 1.552 10 M CA 0.665 56.043 55.300 0.129 0.000 1.116 10 M CB 0.218 33.119 32.600 0.503 0.000 1.889 10 M HN 0.199 nan 8.290 nan 0.000 0.460 11 R N 3.628 124.035 120.500 -0.156 0.000 2.295 11 R HA 0.657 4.997 4.340 -0.000 0.000 0.324 11 R C -1.447 174.737 176.300 -0.193 0.000 0.968 11 R CA -0.300 55.797 56.100 -0.006 0.000 0.837 11 R CB 1.115 31.423 30.300 0.013 0.000 1.133 11 R HN 0.408 nan 8.270 nan 0.000 0.450 12 F N 1.346 121.446 119.950 0.249 0.000 2.565 12 F HA 0.262 4.789 4.527 -0.000 0.000 0.313 12 F C -0.558 175.421 175.800 0.298 0.000 1.091 12 F CA -1.214 56.929 58.000 0.238 0.000 0.915 12 F CB 1.240 40.342 39.000 0.169 0.000 1.208 12 F HN 0.377 nan 8.300 nan 0.000 0.453 13 Y N 2.104 122.581 120.300 0.294 0.000 2.595 13 Y HA 0.672 5.222 4.550 -0.000 0.000 0.336 13 Y C 0.068 176.045 175.900 0.130 0.000 0.996 13 Y CA -0.689 57.539 58.100 0.213 0.000 1.260 13 Y CB 0.380 38.912 38.460 0.120 0.000 1.108 13 Y HN 0.667 nan 8.280 nan 0.000 0.509 14 G N 2.610 111.253 108.800 -0.262 0.000 2.597 14 G HA2 0.254 4.214 3.960 -0.000 0.000 0.317 14 G HA3 0.254 4.214 3.960 -0.000 0.000 0.317 14 G C -1.457 173.080 174.900 -0.604 0.000 1.230 14 G CA -0.640 44.128 45.100 -0.554 0.000 0.996 14 G HN 0.498 nan 8.290 nan 0.000 0.490 15 Y N 0.786 120.668 120.300 -0.696 0.000 2.801 15 Y HA 0.290 4.840 4.550 0.000 0.000 0.318 15 Y C 0.864 176.612 175.900 -0.254 0.000 1.073 15 Y CA -0.839 57.052 58.100 -0.348 0.000 1.360 15 Y CB -0.505 37.837 38.460 -0.197 0.000 1.220 15 Y HN 0.301 nan 8.280 nan 0.000 0.536 16 H N -0.143 118.968 119.070 0.068 0.000 2.544 16 H HA 0.732 5.288 4.556 -0.000 0.000 0.365 16 H C 0.789 176.252 175.328 0.226 0.000 1.268 16 H CA -0.103 55.993 56.048 0.080 0.000 1.400 16 H CB 1.340 31.019 29.762 -0.139 0.000 1.538 16 H HN 0.395 nan 8.280 nan 0.000 0.597 17 G N -1.474 107.504 108.800 0.296 0.000 2.453 17 G HA2 0.183 4.143 3.960 -0.000 0.000 0.665 17 G HA3 0.183 4.143 3.960 -0.000 0.000 0.665 17 G C 0.110 175.080 174.900 0.117 0.000 1.411 17 G CA -0.183 45.033 45.100 0.193 0.000 0.889 17 G HN 0.695 nan 8.290 nan 0.000 0.651 18 A N 0.151 123.018 122.820 0.078 0.000 2.238 18 A HA 0.532 4.852 4.320 -0.000 0.000 0.208 18 A C 0.833 178.441 177.584 0.041 0.000 1.177 18 A CA 1.119 53.186 52.037 0.050 0.000 0.804 18 A CB -0.054 18.965 19.000 0.032 0.000 0.823 18 A HN 1.683 nan 8.150 nan 0.000 0.482 19 L N 0.097 121.348 121.223 0.047 0.000 2.333 19 L HA 0.390 4.730 4.340 -0.000 0.000 0.280 19 L C 1.398 178.296 176.870 0.046 0.000 1.004 19 L CA 0.421 55.283 54.840 0.037 0.000 0.820 19 L CB 1.356 43.431 42.059 0.027 0.000 1.247 19 L HN 0.234 nan 8.230 nan 0.000 0.416 20 S N 3.336 119.061 115.700 0.042 0.000 2.402 20 S HA -0.215 4.255 4.470 -0.000 0.000 0.233 20 S C 1.778 176.411 174.600 0.055 0.000 1.030 20 S CA 1.048 59.278 58.200 0.049 0.000 1.003 20 S CB -0.685 62.538 63.200 0.038 0.000 0.813 20 S HN 0.805 nan 8.310 nan 0.000 0.477 21 A N 2.967 125.812 122.820 0.043 0.000 1.883 21 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 21 A C 2.194 179.802 177.584 0.039 0.000 1.186 21 A CA 1.589 53.650 52.037 0.039 0.000 0.624 21 A CB -0.813 18.203 19.000 0.027 0.000 0.822 21 A HN 0.809 nan 8.150 nan 0.000 0.444 22 E N -0.008 120.212 120.200 0.034 0.000 2.338 22 E HA -0.129 4.221 4.350 -0.000 0.000 0.197 22 E C 1.339 177.964 176.600 0.041 0.000 1.007 22 E CA 1.091 57.503 56.400 0.019 0.000 0.849 22 E CB -0.465 29.251 29.700 0.027 0.000 0.774 22 E HN 0.761 nan 8.360 nan 0.000 0.506 23 N N 0.642 119.398 118.700 0.092 0.000 2.463 23 N HA -0.098 4.642 4.740 -0.000 0.000 0.181 23 N C 1.714 177.395 175.510 0.285 0.000 1.078 23 N CA 0.486 53.633 53.050 0.162 0.000 0.902 23 N CB 0.193 38.750 38.487 0.117 0.000 0.970 23 N HN 0.285 nan 8.380 nan 0.000 0.451 24 E N 0.775 121.095 120.200 0.200 0.000 2.206 24 E HA 0.078 4.428 4.350 -0.000 0.000 0.195 24 E C 1.765 178.485 176.600 0.200 0.000 0.935 24 E CA 0.151 56.700 56.400 0.247 0.000 0.875 24 E CB 0.263 30.042 29.700 0.132 0.000 0.841 24 E HN 0.188 nan 8.360 nan 0.000 0.477 25 I N 0.738 121.315 120.570 0.013 0.000 2.339 25 I HA 0.106 4.276 4.170 -0.000 0.000 0.245 25 I C 1.265 177.151 176.117 -0.383 0.000 1.096 25 I CA 0.934 62.186 61.300 -0.081 0.000 1.408 25 I CB -0.049 37.935 38.000 -0.028 0.000 1.092 25 I HN 0.380 nan 8.210 nan 0.000 0.423 26 G N 1.209 109.695 108.800 -0.523 0.000 2.760 26 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.246 26 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.246 26 G C -0.748 173.803 174.900 -0.581 0.000 1.359 26 G CA -0.039 44.526 45.100 -0.891 0.000 0.861 26 G HN 0.581 nan 8.290 nan 0.000 0.541 27 Q N -1.860 117.475 119.800 -0.775 0.000 2.736 27 Q HA 0.518 4.858 4.340 -0.000 0.000 0.273 27 Q C -0.944 175.030 176.000 -0.043 0.000 0.948 27 Q CA -1.267 54.387 55.803 -0.248 0.000 0.854 27 Q CB 0.823 29.445 28.738 -0.193 0.000 1.569 27 Q HN 0.874 nan 8.270 nan 0.000 0.405 28 I N 2.214 122.923 120.570 0.231 0.000 2.598 28 I HA 0.184 4.354 4.170 -0.000 0.000 0.284 28 I C -0.405 175.825 176.117 0.188 0.000 1.140 28 I CA 0.454 61.946 61.300 0.321 0.000 1.420 28 I CB -0.523 37.616 38.000 0.232 0.000 1.387 28 I HN 0.544 nan 8.210 nan 0.000 0.553 29 F N 6.397 126.451 119.950 0.174 0.000 2.470 29 F HA 0.462 4.989 4.527 0.000 0.000 0.329 29 F C 0.500 176.444 175.800 0.239 0.000 1.072 29 F CA -0.610 57.499 58.000 0.183 0.000 0.989 29 F CB 1.271 40.397 39.000 0.210 0.000 1.193 29 F HN 0.260 nan 8.300 nan 0.000 0.481 30 K N 2.751 123.353 120.400 0.337 0.000 2.426 30 K HA 0.708 5.028 4.320 -0.000 0.000 0.254 30 K C -1.993 174.773 176.600 0.276 0.000 0.936 30 K CA -0.370 56.084 56.287 0.278 0.000 0.801 30 K CB 1.669 34.258 32.500 0.148 0.000 1.139 30 K HN 0.494 nan 8.250 nan 0.000 0.424 31 V N 2.727 122.837 119.914 0.328 0.000 2.876 31 V HA 0.469 4.589 4.120 -0.000 0.000 0.312 31 V C -1.120 175.102 176.094 0.213 0.000 1.085 31 V CA -0.975 61.475 62.300 0.251 0.000 0.945 31 V CB 2.286 34.250 31.823 0.235 0.000 1.017 31 V HN 0.729 nan 8.190 nan 0.000 0.428 32 D N 2.096 122.580 120.400 0.140 0.000 2.696 32 D HA 0.600 5.240 4.640 -0.000 0.000 0.251 32 D C -1.064 175.298 176.300 0.103 0.000 1.188 32 D CA -0.176 53.891 54.000 0.112 0.000 0.876 32 D CB 2.462 43.294 40.800 0.053 0.000 1.334 32 D HN 0.256 nan 8.370 nan 0.000 0.540 33 V N 1.870 121.861 119.914 0.128 0.000 2.483 33 V HA 0.447 4.567 4.120 -0.000 0.000 0.297 33 V C -0.113 176.065 176.094 0.140 0.000 1.027 33 V CA -0.479 61.887 62.300 0.109 0.000 0.855 33 V CB 2.074 33.957 31.823 0.100 0.000 0.995 33 V HN 0.499 nan 8.190 nan 0.000 0.424 34 T N 6.474 121.102 114.554 0.123 0.000 2.809 34 T HA 0.556 4.906 4.350 -0.000 0.000 0.296 34 T C -0.192 174.577 174.700 0.115 0.000 1.015 34 T CA -0.314 61.888 62.100 0.171 0.000 0.954 34 T CB 0.599 69.563 68.868 0.160 0.000 0.950 34 T HN 0.343 nan 8.240 nan 0.000 0.450 35 L N 3.085 124.369 121.223 0.102 0.000 2.380 35 L HA 0.409 4.749 4.340 -0.000 0.000 0.273 35 L C 0.827 177.733 176.870 0.060 0.000 1.138 35 L CA -0.555 54.321 54.840 0.060 0.000 0.832 35 L CB 0.668 42.742 42.059 0.026 0.000 1.124 35 L HN 0.440 nan 8.230 nan 0.000 0.454 36 K N 3.551 123.980 120.400 0.048 0.000 2.257 36 K HA 0.482 4.802 4.320 -0.000 0.000 0.270 36 K C -1.203 175.419 176.600 0.037 0.000 1.098 36 K CA -0.328 55.986 56.287 0.044 0.000 0.943 36 K CB 0.512 33.036 32.500 0.040 0.000 1.316 36 K HN 0.427 nan 8.250 nan 0.000 0.447 37 V N 1.434 121.368 119.914 0.032 0.000 3.126 37 V HA 0.306 4.426 4.120 -0.000 0.000 0.314 37 V C -0.604 175.505 176.094 0.024 0.000 1.138 37 V CA -1.063 61.253 62.300 0.027 0.000 1.034 37 V CB 1.928 33.761 31.823 0.017 0.000 1.075 37 V HN 0.655 nan 8.190 nan 0.000 0.442 38 D N 1.450 121.864 120.400 0.022 0.000 2.460 38 D HA 0.357 4.997 4.640 -0.000 0.000 0.232 38 D C -0.172 176.136 176.300 0.014 0.000 1.079 38 D CA -0.230 53.782 54.000 0.019 0.000 0.864 38 D CB 1.344 42.156 40.800 0.020 0.000 1.048 38 D HN 0.476 nan 8.370 nan 0.000 0.523 39 L N 2.915 124.145 121.223 0.010 0.000 2.888 39 L HA 0.118 4.458 4.340 -0.000 0.000 0.237 39 L C 1.861 178.734 176.870 0.005 0.000 1.288 39 L CA -0.259 54.583 54.840 0.004 0.000 1.110 39 L CB -0.048 42.010 42.059 -0.002 0.000 1.441 39 L HN 0.181 nan 8.230 nan 0.000 0.474 40 S N 0.320 116.025 115.700 0.008 0.000 2.329 40 S HA -0.146 4.324 4.470 -0.000 0.000 0.215 40 S C 1.846 176.450 174.600 0.006 0.000 1.031 40 S CA 1.199 59.404 58.200 0.008 0.000 0.985 40 S CB 0.140 63.345 63.200 0.009 0.000 0.917 40 S HN 0.469 nan 8.310 nan 0.000 0.441 41 E N 1.421 121.625 120.200 0.006 0.000 2.072 41 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 41 E C 2.053 178.655 176.600 0.002 0.000 0.985 41 E CA 1.062 57.465 56.400 0.005 0.000 0.801 41 E CB -0.439 29.265 29.700 0.006 0.000 0.750 41 E HN 0.393 nan 8.360 nan 0.000 0.452 42 A N 0.206 123.026 122.820 0.001 0.000 1.948 42 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 42 A C 2.404 179.985 177.584 -0.006 0.000 1.177 42 A CA 2.022 54.056 52.037 -0.005 0.000 0.636 42 A CB -1.360 17.634 19.000 -0.011 0.000 0.815 42 A HN 0.405 nan 8.150 nan 0.000 0.449 43 G N -0.994 107.804 108.800 -0.003 0.000 2.421 43 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 43 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 43 G C 1.784 176.684 174.900 -0.000 0.000 1.171 43 G CA 1.058 46.157 45.100 -0.001 0.000 0.775 43 G HN 0.556 nan 8.290 nan 0.000 0.543 44 R N 0.016 120.516 120.500 0.001 0.000 2.048 44 R HA -0.042 4.298 4.340 -0.000 0.000 0.224 44 R C 3.054 179.355 176.300 0.001 0.000 1.163 44 R CA 1.883 57.984 56.100 0.002 0.000 0.956 44 R CB -0.675 29.626 30.300 0.003 0.000 0.849 44 R HN 0.428 nan 8.270 nan 0.000 0.435 45 T N -1.107 113.447 114.554 0.001 0.000 2.720 45 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 45 T C 0.924 175.623 174.700 -0.001 0.000 1.037 45 T CA 1.324 63.424 62.100 0.000 0.000 1.144 45 T CB -0.286 68.582 68.868 0.001 0.000 0.864 45 T HN 0.488 nan 8.240 nan 0.000 0.444 46 D N 0.870 121.268 120.400 -0.003 0.000 3.099 46 D HA -0.134 4.506 4.640 -0.000 0.000 0.213 46 D C -1.118 175.178 176.300 -0.006 0.000 1.121 46 D CA 0.303 54.300 54.000 -0.005 0.000 0.951 46 D CB -1.930 38.868 40.800 -0.004 0.000 1.102 46 D HN 0.509 nan 8.370 nan 0.000 0.423 47 N N 0.817 119.515 118.700 -0.004 0.000 2.439 47 N HA 0.145 4.885 4.740 -0.000 0.000 0.249 47 N C 1.412 176.921 175.510 -0.003 0.000 1.003 47 N CA -0.043 53.006 53.050 -0.002 0.000 0.942 47 N CB 1.964 40.451 38.487 0.000 0.000 1.115 47 N HN 0.021 nan 8.380 nan 0.000 0.505 48 V N 3.827 123.739 119.914 -0.004 0.000 2.511 48 V HA -0.237 3.883 4.120 -0.000 0.000 0.257 48 V C 1.838 177.941 176.094 0.015 0.000 1.088 48 V CA 1.610 63.909 62.300 -0.001 0.000 1.098 48 V CB -0.367 31.464 31.823 0.015 0.000 0.674 48 V HN 0.620 nan 8.190 nan 0.000 0.470 49 I N 0.368 120.947 120.570 0.015 0.000 2.916 49 I HA -0.084 4.086 4.170 -0.000 0.000 0.267 49 I C 1.430 177.562 176.117 0.025 0.000 1.263 49 I CA 1.465 62.779 61.300 0.022 0.000 1.471 49 I CB -0.479 37.527 38.000 0.011 0.000 1.089 49 I HN 0.380 nan 8.210 nan 0.000 0.468 50 D N 0.194 120.603 120.400 0.016 0.000 2.395 50 D HA 0.110 4.750 4.640 -0.000 0.000 0.226 50 D C 0.644 176.953 176.300 0.015 0.000 1.146 50 D CA 0.265 54.273 54.000 0.015 0.000 0.830 50 D CB 0.341 41.145 40.800 0.007 0.000 0.958 50 D HN 0.293 nan 8.370 nan 0.000 0.501 51 T N -1.311 113.256 114.554 0.022 0.000 2.630 51 T HA 0.334 4.684 4.350 -0.000 0.000 0.300 51 T C -1.771 172.952 174.700 0.038 0.000 1.261 51 T CA -0.407 61.699 62.100 0.011 0.000 1.060 51 T CB 1.295 70.145 68.868 -0.030 0.000 1.670 51 T HN -0.250 nan 8.240 nan 0.000 0.473 52 V N 2.414 122.319 119.914 -0.015 0.000 2.407 52 V HA 0.428 4.548 4.120 -0.000 0.000 0.291 52 V C -0.362 175.657 176.094 -0.124 0.000 1.018 52 V CA -0.856 61.414 62.300 -0.050 0.000 0.842 52 V CB 0.641 32.373 31.823 -0.153 0.000 0.996 52 V HN 0.947 nan 8.190 nan 0.000 0.426 53 H N 4.702 123.678 119.070 -0.156 0.000 3.138 53 H HA 0.082 4.638 4.556 -0.000 0.000 0.275 53 H C 0.886 176.098 175.328 -0.193 0.000 0.997 53 H CA 0.098 56.008 56.048 -0.231 0.000 1.460 53 H CB 0.472 30.189 29.762 -0.076 0.000 1.524 53 H HN 0.708 nan 8.280 nan 0.000 0.532 54 Y N 2.411 122.545 120.300 -0.276 0.000 2.352 54 Y HA 0.072 4.622 4.550 0.000 0.000 0.292 54 Y C 2.185 178.035 175.900 -0.083 0.000 1.136 54 Y CA 0.547 58.537 58.100 -0.185 0.000 1.227 54 Y CB -0.969 37.372 38.460 -0.198 0.000 0.991 54 Y HN 0.582 nan 8.280 nan 0.000 0.545 55 G N 0.633 109.531 108.800 0.163 0.000 2.432 55 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 55 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 55 G C 1.446 176.644 174.900 0.496 0.000 1.135 55 G CA 0.917 46.226 45.100 0.349 0.000 0.767 55 G HN 0.556 nan 8.290 nan 0.000 0.550 56 E N -0.223 120.332 120.200 0.592 0.000 2.216 56 E HA 0.025 4.375 4.350 -0.000 0.000 0.192 56 E C 2.569 179.299 176.600 0.218 0.000 0.988 56 E CA 0.182 56.795 56.400 0.355 0.000 0.834 56 E CB 0.142 30.046 29.700 0.341 0.000 0.772 56 E HN 0.316 nan 8.360 nan 0.000 0.479 57 V N 1.036 121.043 119.914 0.154 0.000 2.453 57 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 57 V C 1.918 178.126 176.094 0.191 0.000 1.048 57 V CA 1.318 63.664 62.300 0.077 0.000 1.049 57 V CB -0.400 31.436 31.823 0.022 0.000 0.672 57 V HN 0.267 nan 8.190 nan 0.000 0.457 58 F N 1.586 121.611 119.950 0.124 0.000 2.216 58 F HA -0.119 4.408 4.527 -0.000 0.000 0.300 58 F C 2.262 178.170 175.800 0.180 0.000 1.085 58 F CA 1.441 59.536 58.000 0.158 0.000 1.326 58 F CB -0.234 38.848 39.000 0.137 0.000 1.027 58 F HN 0.172 nan 8.300 nan 0.000 0.497 59 E N 0.680 120.862 120.200 -0.030 0.000 2.017 59 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 59 E C 2.066 178.597 176.600 -0.115 0.000 0.997 59 E CA 1.480 57.800 56.400 -0.134 0.000 0.804 59 E CB -0.775 28.941 29.700 0.027 0.000 0.757 59 E HN 0.461 nan 8.360 nan 0.000 0.448 60 E N 0.623 120.811 120.200 -0.019 0.000 2.273 60 E HA -0.112 4.238 4.350 -0.000 0.000 0.198 60 E C 2.188 178.740 176.600 -0.080 0.000 1.002 60 E CA 0.547 56.934 56.400 -0.021 0.000 0.828 60 E CB -0.160 29.563 29.700 0.038 0.000 0.747 60 E HN 0.119 nan 8.360 nan 0.000 0.491 61 V N 0.977 120.835 119.914 -0.093 0.000 2.825 61 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 61 V C 2.421 178.306 176.094 -0.348 0.000 1.068 61 V CA 1.162 63.355 62.300 -0.178 0.000 1.088 61 V CB -0.254 31.562 31.823 -0.011 0.000 0.733 61 V HN 0.179 nan 8.190 nan 0.000 0.468 62 K N 1.384 121.647 120.400 -0.228 0.000 2.026 62 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 62 K C 2.415 178.942 176.600 -0.122 0.000 1.048 62 K CA 1.997 58.224 56.287 -0.100 0.000 0.929 62 K CB -0.282 32.006 32.500 -0.354 0.000 0.713 62 K HN 0.567 nan 8.250 nan 0.000 0.439 63 S N 1.004 116.625 115.700 -0.131 0.000 2.383 63 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 63 S C 2.017 176.552 174.600 -0.108 0.000 1.030 63 S CA 1.199 59.346 58.200 -0.089 0.000 1.002 63 S CB -0.438 62.720 63.200 -0.071 0.000 0.829 63 S HN 0.261 nan 8.310 nan 0.000 0.467 64 I N 1.784 122.250 120.570 -0.173 0.000 2.233 64 I HA -0.030 4.140 4.170 -0.000 0.000 0.243 64 I C 2.583 178.554 176.117 -0.243 0.000 1.093 64 I CA 1.247 62.420 61.300 -0.211 0.000 1.380 64 I CB -1.125 36.721 38.000 -0.257 0.000 1.067 64 I HN 0.381 nan 8.210 nan 0.000 0.413 65 M N 0.124 119.521 119.600 -0.338 0.000 2.193 65 M HA -0.045 4.435 4.480 -0.000 0.000 0.265 65 M C 1.741 178.051 176.300 0.016 0.000 1.071 65 M CA 1.221 56.357 55.300 -0.273 0.000 1.140 65 M CB -0.971 31.175 32.600 -0.756 0.000 1.369 65 M HN 0.184 nan 8.290 nan 0.000 0.423 66 E N 0.689 120.898 120.200 0.016 0.000 2.482 66 E HA 0.103 4.453 4.350 -0.000 0.000 0.196 66 E C 1.395 178.023 176.600 0.047 0.000 1.047 66 E CA 0.311 56.766 56.400 0.091 0.000 0.869 66 E CB -0.148 29.626 29.700 0.123 0.000 0.836 66 E HN 0.456 nan 8.360 nan 0.000 0.520 67 G N 2.478 111.291 108.800 0.021 0.000 2.529 67 G HA2 0.005 3.965 3.960 -0.000 0.000 0.234 67 G HA3 0.005 3.965 3.960 -0.000 0.000 0.234 67 G C 0.331 175.256 174.900 0.041 0.000 1.527 67 G CA -0.361 44.747 45.100 0.013 0.000 1.062 67 G HN 0.163 nan 8.290 nan 0.000 0.558 68 K N -0.896 119.522 120.400 0.029 0.000 2.229 68 K HA 0.451 4.771 4.320 -0.000 0.000 0.250 68 K C 0.051 176.716 176.600 0.107 0.000 1.016 68 K CA 0.099 56.405 56.287 0.033 0.000 0.866 68 K CB 0.201 32.713 32.500 0.020 0.000 1.028 68 K HN 0.433 nan 8.250 nan 0.000 0.514 69 A N 0.613 123.481 122.820 0.081 0.000 2.327 69 A HA 0.491 4.811 4.320 -0.000 0.000 0.283 69 A C -0.096 177.593 177.584 0.175 0.000 1.127 69 A CA -0.536 51.596 52.037 0.158 0.000 0.810 69 A CB 0.438 19.478 19.000 0.066 0.000 1.066 69 A HN 0.676 nan 8.150 nan 0.000 0.492 70 V N 0.204 120.271 119.914 0.254 0.000 3.156 70 V HA 0.588 4.708 4.120 -0.000 0.000 0.310 70 V C 0.552 176.714 176.094 0.112 0.000 1.234 70 V CA -0.554 61.813 62.300 0.112 0.000 1.065 70 V CB 1.568 33.396 31.823 0.009 0.000 1.088 70 V HN 0.789 nan 8.190 nan 0.000 0.451 71 N N -0.409 118.328 118.700 0.062 0.000 2.319 71 N HA 0.358 5.098 4.740 -0.000 0.000 0.189 71 N C 0.213 175.769 175.510 0.076 0.000 1.042 71 N CA 0.747 53.833 53.050 0.061 0.000 0.879 71 N CB -0.053 38.443 38.487 0.015 0.000 1.052 71 N HN 0.690 nan 8.380 nan 0.000 0.446 72 L N 1.298 122.554 121.223 0.056 0.000 2.344 72 L HA 0.341 4.681 4.340 -0.000 0.000 0.272 72 L C 1.133 178.047 176.870 0.074 0.000 1.035 72 L CA -0.571 54.309 54.840 0.066 0.000 0.807 72 L CB 1.715 43.799 42.059 0.042 0.000 1.237 72 L HN 0.142 nan 8.230 nan 0.000 0.442 73 L N 0.417 121.694 121.223 0.090 0.000 2.131 73 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 73 L C 2.065 178.959 176.870 0.041 0.000 1.092 73 L CA 1.018 55.911 54.840 0.089 0.000 0.759 73 L CB -0.263 41.861 42.059 0.108 0.000 0.903 73 L HN 0.736 nan 8.230 nan 0.000 0.435 74 E N -0.454 119.775 120.200 0.048 0.000 2.070 74 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 74 E C 2.120 178.755 176.600 0.059 0.000 1.004 74 E CA 1.488 57.915 56.400 0.045 0.000 0.805 74 E CB -0.196 29.532 29.700 0.047 0.000 0.744 74 E HN 0.401 nan 8.360 nan 0.000 0.451 75 H N -0.167 118.873 119.070 -0.050 0.000 2.326 75 H HA 0.055 4.611 4.556 -0.000 0.000 0.301 75 H C 1.991 177.251 175.328 -0.113 0.000 1.081 75 H CA 1.238 57.243 56.048 -0.072 0.000 1.334 75 H CB -0.351 29.368 29.762 -0.073 0.000 1.385 75 H HN 0.097 nan 8.280 nan 0.000 0.504 76 L N -0.349 120.791 121.223 -0.138 0.000 2.089 76 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 76 L C 2.265 179.000 176.870 -0.225 0.000 1.079 76 L CA 1.589 56.260 54.840 -0.281 0.000 0.758 76 L CB -0.595 41.280 42.059 -0.305 0.000 0.891 76 L HN 0.454 nan 8.230 nan 0.000 0.433 77 A N -1.430 121.312 122.820 -0.130 0.000 2.072 77 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 77 A C 1.958 179.481 177.584 -0.102 0.000 1.156 77 A CA 0.810 52.791 52.037 -0.092 0.000 0.701 77 A CB -0.151 18.829 19.000 -0.033 0.000 0.816 77 A HN 0.330 nan 8.150 nan 0.000 0.458 78 E N 0.101 120.224 120.200 -0.128 0.000 2.072 78 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 78 E C 2.093 178.586 176.600 -0.178 0.000 0.985 78 E CA 1.193 57.519 56.400 -0.123 0.000 0.801 78 E CB -0.058 29.594 29.700 -0.081 0.000 0.750 78 E HN 0.463 nan 8.360 nan 0.000 0.452 79 R N -0.365 119.960 120.500 -0.291 0.000 2.127 79 R HA 0.152 4.492 4.340 -0.000 0.000 0.217 79 R C 2.176 178.385 176.300 -0.151 0.000 1.074 79 R CA 0.480 56.438 56.100 -0.236 0.000 0.991 79 R CB -0.240 29.878 30.300 -0.303 0.000 0.895 79 R HN 0.207 nan 8.270 nan 0.000 0.450 80 I N 0.412 120.891 120.570 -0.152 0.000 2.099 80 I HA -0.330 3.840 4.170 -0.000 0.000 0.239 80 I C 2.266 178.350 176.117 -0.054 0.000 1.066 80 I CA 1.382 62.620 61.300 -0.103 0.000 1.324 80 I CB -0.597 37.342 38.000 -0.101 0.000 1.037 80 I HN 0.221 nan 8.210 nan 0.000 0.401 81 A N 1.233 124.023 122.820 -0.049 0.000 2.007 81 A HA -0.370 3.950 4.320 -0.000 0.000 0.214 81 A C 2.022 179.601 177.584 -0.009 0.000 1.302 81 A CA 2.722 54.747 52.037 -0.020 0.000 0.770 81 A CB -1.527 17.461 19.000 -0.020 0.000 0.831 81 A HN 0.524 nan 8.150 nan 0.000 0.491 82 N N -1.274 117.417 118.700 -0.016 0.000 2.137 82 N HA -0.258 4.482 4.740 -0.000 0.000 0.190 82 N C 1.982 177.496 175.510 0.007 0.000 1.017 82 N CA 1.366 54.415 53.050 -0.003 0.000 0.859 82 N CB -0.134 38.346 38.487 -0.011 0.000 1.002 82 N HN 0.479 nan 8.380 nan 0.000 0.428 83 R N 1.153 121.647 120.500 -0.009 0.000 2.119 83 R HA -0.113 4.227 4.340 -0.000 0.000 0.246 83 R C 1.718 178.053 176.300 0.058 0.000 1.146 83 R CA 1.391 57.494 56.100 0.005 0.000 0.962 83 R CB -0.270 30.016 30.300 -0.023 0.000 0.863 83 R HN 0.241 nan 8.270 nan 0.000 0.442 84 I N 0.180 120.788 120.570 0.064 0.000 2.494 84 I HA -0.046 4.124 4.170 -0.000 0.000 0.250 84 I C 1.297 177.498 176.117 0.141 0.000 1.112 84 I CA 0.893 62.266 61.300 0.122 0.000 1.438 84 I CB -1.276 36.759 38.000 0.060 0.000 1.111 84 I HN 0.152 nan 8.210 nan 0.000 0.431 85 N N 1.432 120.180 118.700 0.079 0.000 2.061 85 N HA -0.190 4.550 4.740 -0.000 0.000 0.193 85 N C 2.005 177.558 175.510 0.070 0.000 1.030 85 N CA 2.045 55.136 53.050 0.069 0.000 0.856 85 N CB -0.403 38.107 38.487 0.039 0.000 1.023 85 N HN 0.400 nan 8.380 nan 0.000 0.424 86 S N -0.591 115.141 115.700 0.054 0.000 2.414 86 S HA -0.059 4.411 4.470 -0.000 0.000 0.227 86 S C 1.905 176.519 174.600 0.022 0.000 1.022 86 S CA 0.660 58.878 58.200 0.030 0.000 0.958 86 S CB -0.161 63.047 63.200 0.013 0.000 0.797 86 S HN 0.185 nan 8.310 nan 0.000 0.493 87 Q N 0.412 120.250 119.800 0.063 0.000 2.269 87 Q HA 0.189 4.529 4.340 -0.000 0.000 0.201 87 Q C -0.821 175.061 176.000 -0.196 0.000 0.946 87 Q CA 0.842 56.631 55.803 -0.024 0.000 0.877 87 Q CB -0.054 28.733 28.738 0.082 0.000 0.963 87 Q HN 0.718 nan 8.270 nan 0.000 0.472 88 Y N 0.303 120.611 120.300 0.012 0.000 2.426 88 Y HA 0.304 4.854 4.550 -0.000 0.000 0.325 88 Y C 0.417 176.325 175.900 0.013 0.000 0.989 88 Y CA -0.867 57.242 58.100 0.015 0.000 1.284 88 Y CB 0.631 39.106 38.460 0.025 0.000 1.104 88 Y HN 0.117 nan 8.280 nan 0.000 0.481 89 N N 2.087 120.837 118.700 0.083 0.000 2.585 89 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 89 N C 1.272 176.830 175.510 0.080 0.000 1.102 89 N CA 0.527 53.612 53.050 0.059 0.000 0.920 89 N CB 0.281 38.779 38.487 0.019 0.000 0.963 89 N HN 0.661 nan 8.380 nan 0.000 0.447 90 R N -0.264 120.315 120.500 0.131 0.000 2.093 90 R HA 0.068 4.408 4.340 -0.000 0.000 0.224 90 R C 0.514 176.867 176.300 0.088 0.000 1.101 90 R CA 0.479 56.648 56.100 0.115 0.000 0.979 90 R CB 0.043 30.442 30.300 0.166 0.000 0.877 90 R HN -0.002 nan 8.270 nan 0.000 0.441 91 V N 1.828 121.803 119.914 0.102 0.000 2.546 91 V HA 0.061 4.181 4.120 -0.000 0.000 0.284 91 V C 1.042 177.170 176.094 0.057 0.000 1.050 91 V CA 0.027 62.366 62.300 0.065 0.000 0.981 91 V CB 1.597 33.452 31.823 0.054 0.000 0.990 91 V HN 0.189 nan 8.190 nan 0.000 0.474 92 M N 2.004 121.630 119.600 0.044 0.000 2.357 92 M HA 0.189 4.669 4.480 -0.000 0.000 0.266 92 M C 0.822 177.143 176.300 0.035 0.000 1.095 92 M CA 1.296 56.618 55.300 0.037 0.000 1.156 92 M CB 0.329 32.948 32.600 0.032 0.000 1.365 92 M HN 0.738 nan 8.290 nan 0.000 0.447 93 E N -0.496 119.726 120.200 0.036 0.000 2.340 93 E HA 0.291 4.641 4.350 -0.000 0.000 0.273 93 E C -1.390 175.232 176.600 0.036 0.000 0.891 93 E CA -0.345 56.075 56.400 0.033 0.000 0.757 93 E CB 2.128 31.847 29.700 0.030 0.000 1.231 93 E HN -0.140 nan 8.360 nan 0.000 0.439 94 T N 3.524 118.098 114.554 0.033 0.000 2.809 94 T HA 0.267 4.617 4.350 -0.000 0.000 0.296 94 T C -0.623 174.096 174.700 0.031 0.000 1.015 94 T CA -0.473 61.647 62.100 0.033 0.000 0.954 94 T CB 0.658 69.543 68.868 0.028 0.000 0.950 94 T HN 0.271 nan 8.240 nan 0.000 0.450 95 K N 3.667 124.091 120.400 0.039 0.000 2.292 95 K HA 0.576 4.896 4.320 -0.000 0.000 0.270 95 K C -0.942 175.681 176.600 0.039 0.000 1.062 95 K CA -0.518 55.790 56.287 0.035 0.000 0.916 95 K CB 0.837 33.360 32.500 0.038 0.000 1.166 95 K HN 0.359 nan 8.250 nan 0.000 0.458 96 V N 5.390 125.321 119.914 0.029 0.000 2.398 96 V HA 0.464 4.584 4.120 -0.000 0.000 0.286 96 V C -0.920 175.193 176.094 0.031 0.000 1.026 96 V CA -0.750 61.569 62.300 0.031 0.000 0.868 96 V CB 1.418 33.249 31.823 0.013 0.000 0.982 96 V HN 0.790 nan 8.190 nan 0.000 0.443 97 R N 6.408 126.934 120.500 0.044 0.000 2.439 97 R HA 0.635 4.975 4.340 -0.000 0.000 0.310 97 R C -1.430 174.908 176.300 0.065 0.000 0.955 97 R CA -0.573 55.552 56.100 0.043 0.000 0.853 97 R CB 1.382 31.703 30.300 0.034 0.000 1.171 97 R HN 0.738 nan 8.270 nan 0.000 0.449 98 I N 3.361 123.970 120.570 0.065 0.000 2.406 98 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 98 I C -0.456 175.712 176.117 0.085 0.000 0.999 98 I CA -0.644 60.717 61.300 0.100 0.000 1.124 98 I CB 2.446 40.512 38.000 0.111 0.000 1.289 98 I HN 0.573 nan 8.210 nan 0.000 0.441 99 T N 5.392 120.002 114.554 0.094 0.000 2.863 99 T HA 0.316 4.666 4.350 -0.000 0.000 0.285 99 T C -0.411 174.277 174.700 -0.020 0.000 1.009 99 T CA -0.726 61.398 62.100 0.040 0.000 0.989 99 T CB 1.906 70.799 68.868 0.042 0.000 1.004 99 T HN 0.443 nan 8.240 nan 0.000 0.455 100 K N 2.453 122.805 120.400 -0.081 0.000 2.484 100 K HA 0.262 4.582 4.320 -0.000 0.000 0.226 100 K C 0.903 177.461 176.600 -0.071 0.000 1.031 100 K CA -0.279 55.890 56.287 -0.197 0.000 1.026 100 K CB 0.391 32.744 32.500 -0.245 0.000 1.412 100 K HN 0.580 nan 8.250 nan 0.000 0.492 101 E N 1.247 121.425 120.200 -0.037 0.000 2.118 101 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 101 E C -0.044 176.603 176.600 0.080 0.000 0.992 101 E CA 0.881 57.302 56.400 0.036 0.000 0.804 101 E CB 0.137 29.846 29.700 0.015 0.000 0.741 101 E HN 0.472 nan 8.360 nan 0.000 0.458 102 N N 1.250 119.961 118.700 0.020 0.000 2.813 102 N HA 0.173 4.913 4.740 -0.000 0.000 0.282 102 N C -2.504 173.020 175.510 0.024 0.000 1.748 102 N CA -0.754 52.321 53.050 0.042 0.000 0.860 102 N CB 1.416 39.893 38.487 -0.016 0.000 1.204 102 N HN 0.114 nan 8.380 nan 0.000 0.490 103 P HA 0.195 nan 4.420 nan 0.000 0.275 103 P C -2.290 175.024 177.300 0.023 0.000 1.270 103 P CA -0.682 62.410 63.100 -0.014 0.000 0.791 103 P CB 0.277 31.937 31.700 -0.067 0.000 1.089 104 P HA 0.231 nan 4.420 nan 0.000 0.236 104 P C -0.282 177.024 177.300 0.010 0.000 1.709 104 P CA 0.195 63.297 63.100 0.005 0.000 0.942 104 P CB -0.633 31.065 31.700 -0.004 0.000 1.615 105 I N -1.547 119.042 120.570 0.031 0.000 2.406 105 I HA 0.479 4.648 4.170 -0.000 0.000 0.290 105 I C -2.683 173.510 176.117 0.126 0.000 0.999 105 I CA -3.340 57.973 61.300 0.022 0.000 1.124 105 I CB 1.609 39.543 38.000 -0.109 0.000 1.289 105 I HN -0.297 nan 8.210 nan 0.000 0.441 106 P HA 0.395 nan 4.420 nan 0.000 0.274 106 P C 0.127 177.502 177.300 0.125 0.000 1.291 106 P CA 0.257 63.401 63.100 0.073 0.000 0.815 106 P CB 0.749 32.472 31.700 0.039 0.000 0.897 107 G N 2.129 110.990 108.800 0.102 0.000 2.324 107 G HA2 0.207 4.167 3.960 -0.000 0.000 0.293 107 G HA3 0.207 4.167 3.960 -0.000 0.000 0.293 107 G C -2.046 172.680 174.900 -0.290 0.000 1.297 107 G CA -0.741 44.427 45.100 0.113 0.000 0.853 107 G HN 0.415 nan 8.290 nan 0.000 0.535 108 H N -0.005 119.038 119.070 -0.044 0.000 2.595 108 H HA 0.691 5.247 4.556 -0.000 0.000 0.313 108 H C -0.599 174.650 175.328 -0.131 0.000 1.023 108 H CA -0.344 55.553 56.048 -0.250 0.000 1.218 108 H CB 0.992 30.687 29.762 -0.111 0.000 1.403 108 H HN 0.685 nan 8.280 nan 0.000 0.477 109 Y N -0.691 119.640 120.300 0.051 0.000 2.670 109 Y HA 0.344 4.894 4.550 -0.000 0.000 0.334 109 Y C 0.057 175.963 175.900 0.010 0.000 1.185 109 Y CA -1.318 56.799 58.100 0.028 0.000 1.053 109 Y CB 0.446 38.910 38.460 0.006 0.000 1.298 109 Y HN 0.210 nan 8.280 nan 0.000 0.459 110 D N 0.672 121.188 120.400 0.194 0.000 2.075 110 D HA 0.328 4.968 4.640 -0.000 0.000 0.196 110 D C 0.698 177.093 176.300 0.158 0.000 0.985 110 D CA 2.349 56.416 54.000 0.112 0.000 0.834 110 D CB -0.141 40.707 40.800 0.080 0.000 0.987 110 D HN 0.977 nan 8.370 nan 0.000 0.452 111 G N -1.793 107.132 108.800 0.208 0.000 2.356 111 G HA2 0.458 4.418 3.960 -0.000 0.000 0.294 111 G HA3 0.458 4.418 3.960 -0.000 0.000 0.294 111 G C -1.712 173.219 174.900 0.052 0.000 1.423 111 G CA -0.215 44.982 45.100 0.163 0.000 0.806 111 G HN 0.370 nan 8.290 nan 0.000 0.527 112 V N -1.979 117.925 119.914 -0.018 0.000 2.789 112 V HA 1.073 5.193 4.120 -0.000 0.000 0.311 112 V C 0.230 176.299 176.094 -0.041 0.000 1.073 112 V CA 0.478 62.736 62.300 -0.070 0.000 0.921 112 V CB 1.401 33.128 31.823 -0.159 0.000 1.009 112 V HN 2.429 nan 8.190 nan 0.000 0.426 113 G N 3.198 111.982 108.800 -0.026 0.000 2.494 113 G HA2 0.776 4.736 3.960 -0.000 0.000 0.308 113 G HA3 0.776 4.736 3.960 -0.000 0.000 0.308 113 G C -1.605 173.297 174.900 0.003 0.000 1.263 113 G CA -0.055 45.044 45.100 -0.002 0.000 0.840 113 G HN 1.929 nan 8.290 nan 0.000 0.479 114 I N -3.234 117.347 120.570 0.018 0.000 3.095 114 I HA 0.894 5.064 4.170 -0.000 0.000 0.310 114 I C -1.078 175.051 176.117 0.020 0.000 1.196 114 I CA -1.178 60.131 61.300 0.015 0.000 0.985 114 I CB 2.652 40.661 38.000 0.016 0.000 1.250 114 I HN 0.602 nan 8.210 nan 0.000 0.446 115 E N 3.456 123.665 120.200 0.015 0.000 2.274 115 E HA 0.599 4.949 4.350 -0.000 0.000 0.269 115 E C -1.610 174.998 176.600 0.013 0.000 0.891 115 E CA -0.676 55.734 56.400 0.016 0.000 0.784 115 E CB 2.111 31.819 29.700 0.014 0.000 1.225 115 E HN 0.770 nan 8.360 nan 0.000 0.412 116 I N 0.294 120.873 120.570 0.013 0.000 2.648 116 I HA 0.662 4.832 4.170 -0.000 0.000 0.304 116 I C -0.806 175.319 176.117 0.013 0.000 1.009 116 I CA -1.055 60.251 61.300 0.011 0.000 1.114 116 I CB 1.957 39.963 38.000 0.009 0.000 1.293 116 I HN 0.106 nan 8.210 nan 0.000 0.449 117 V N 5.124 125.046 119.914 0.013 0.000 2.380 117 V HA 0.517 4.637 4.120 -0.000 0.000 0.286 117 V C -0.376 175.727 176.094 0.015 0.000 1.015 117 V CA -0.523 61.786 62.300 0.015 0.000 0.834 117 V CB 1.162 32.994 31.823 0.015 0.000 1.009 117 V HN 0.712 nan 8.190 nan 0.000 0.428 118 R N 3.634 124.143 120.500 0.016 0.000 2.599 118 R HA 0.604 4.944 4.340 -0.000 0.000 0.295 118 R C -0.097 176.214 176.300 0.020 0.000 0.963 118 R CA -0.637 55.472 56.100 0.015 0.000 0.883 118 R CB 2.520 32.827 30.300 0.012 0.000 1.171 118 R HN 0.906 nan 8.270 nan 0.000 0.450 119 E N 1.537 121.748 120.200 0.019 0.000 3.232 119 E HA 0.345 4.695 4.350 -0.000 0.000 0.248 119 E C -0.530 176.084 176.600 0.024 0.000 1.048 119 E CA -0.885 55.528 56.400 0.023 0.000 1.204 119 E CB 0.782 30.495 29.700 0.021 0.000 1.535 119 E HN 0.302 nan 8.360 nan 0.000 0.567 120 N N -0.480 118.235 118.700 0.025 0.000 2.272 120 N HA 0.325 5.065 4.740 -0.000 0.000 0.305 120 N C -1.403 174.119 175.510 0.020 0.000 1.103 120 N CA -0.431 52.634 53.050 0.025 0.000 0.791 120 N CB 1.775 40.281 38.487 0.033 0.000 1.356 120 N HN 0.309 nan 8.380 nan 0.000 0.486 121 K N 0.000 120.410 120.400 0.017 0.000 2.780 121 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 121 K CA 0.000 56.295 56.287 0.013 0.000 0.838 121 K CB 0.000 32.507 32.500 0.011 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543