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 3bbc_1_D DATA FIRST_RESID 2 DATA SEQUENCE ANLERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVAMKFL RASEEHLKQH DATA SEQUENCE YIDLKDRPFF PGLVKYMNSG PVVAMVWEGL NVVKTGAVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVKSAEKEIS LWFKPEELVD YKSCAHDWVY DATA SEQUENCE E 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.546 177.584 -0.063 0.000 1.274 2 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 3 N N 0.721 119.390 118.700 -0.051 0.000 2.419 3 N HA 0.521 5.263 4.740 0.005 0.000 0.277 3 N C -0.807 174.675 175.510 -0.047 0.000 1.006 3 N CA -0.235 52.782 53.050 -0.055 0.000 0.923 3 N CB 1.536 39.999 38.487 -0.040 0.000 1.140 3 N HN 0.573 nan 8.380 nan 0.000 0.488 4 L N 0.899 122.089 121.223 -0.054 0.000 2.439 4 L HA 0.208 4.551 4.340 0.005 0.000 0.261 4 L C 1.258 178.126 176.870 -0.005 0.000 1.153 4 L CA -0.433 54.385 54.840 -0.037 0.000 0.808 4 L CB 0.691 42.726 42.059 -0.040 0.000 1.126 4 L HN 0.452 nan 8.230 nan 0.000 0.460 5 E N 1.294 121.503 120.200 0.015 0.000 2.436 5 E HA 0.058 4.411 4.350 0.005 0.000 0.262 5 E C -0.903 175.711 176.600 0.024 0.000 1.063 5 E CA 0.001 56.416 56.400 0.024 0.000 0.944 5 E CB 0.607 30.328 29.700 0.035 0.000 0.950 5 E HN 0.386 nan 8.360 nan 0.000 0.444 6 R N 1.574 122.090 120.500 0.025 0.000 2.807 6 R HA 0.503 4.846 4.340 0.005 0.000 0.276 6 R C -0.854 175.478 176.300 0.054 0.000 0.979 6 R CA -0.793 55.326 56.100 0.033 0.000 0.928 6 R CB 2.192 32.508 30.300 0.027 0.000 1.191 6 R HN 0.390 nan 8.270 nan 0.000 0.471 7 T N 0.647 115.245 114.554 0.073 0.000 2.906 7 T HA 0.521 4.874 4.350 0.005 0.000 0.295 7 T C -1.752 173.059 174.700 0.184 0.000 1.061 7 T CA -0.634 61.532 62.100 0.109 0.000 1.000 7 T CB 0.849 69.747 68.868 0.051 0.000 1.103 7 T HN 0.382 nan 8.240 nan 0.000 0.486 8 F N 5.594 125.589 119.950 0.075 0.000 2.405 8 F HA 0.672 5.203 4.527 0.005 0.000 0.355 8 F C -0.923 174.919 175.800 0.069 0.000 1.121 8 F CA -1.224 56.830 58.000 0.090 0.000 1.112 8 F CB 0.465 39.541 39.000 0.127 0.000 1.126 8 F HN 0.308 nan 8.300 nan 0.000 0.481 9 I N 5.937 126.160 120.570 -0.579 0.000 2.433 9 I HA 0.527 4.700 4.170 0.005 0.000 0.292 9 I C -0.426 175.187 176.117 -0.840 0.000 1.001 9 I CA -0.856 60.123 61.300 -0.536 0.000 1.119 9 I CB 1.101 38.863 38.000 -0.397 0.000 1.289 9 I HN 0.715 nan 8.210 nan 0.000 0.438 10 A N 7.559 130.029 122.820 -0.583 0.000 2.330 10 A HA 0.735 5.058 4.320 0.005 0.000 0.313 10 A C -0.415 177.070 177.584 -0.166 0.000 1.124 10 A CA -0.542 51.209 52.037 -0.476 0.000 0.774 10 A CB 0.789 19.453 19.000 -0.561 0.000 1.198 10 A HN 0.637 nan 8.150 nan 0.000 0.465 11 I N 3.209 123.716 120.570 -0.106 0.000 2.379 11 I HA 0.094 4.267 4.170 0.005 0.000 0.290 11 I C 0.576 176.702 176.117 0.015 0.000 1.063 11 I CA -0.018 61.276 61.300 -0.009 0.000 1.351 11 I CB 0.632 38.646 38.000 0.023 0.000 1.410 11 I HN 0.634 nan 8.210 nan 0.000 0.505 12 K N 7.377 127.808 120.400 0.052 0.000 2.149 12 K HA 0.150 4.473 4.320 0.005 0.000 0.245 12 K C -1.535 175.097 176.600 0.053 0.000 1.024 12 K CA -1.230 55.101 56.287 0.072 0.000 0.899 12 K CB 0.238 32.833 32.500 0.158 0.000 1.038 12 K HN 0.220 nan 8.250 nan 0.000 0.496 13 P HA -0.250 nan 4.420 nan 0.000 0.216 13 P C 0.600 177.932 177.300 0.052 0.000 1.153 13 P CA 1.525 64.596 63.100 -0.049 0.000 0.858 13 P CB 0.051 31.594 31.700 -0.262 0.000 0.789 14 D N -1.057 119.431 120.400 0.147 0.000 2.144 14 D HA -0.113 4.530 4.640 0.005 0.000 0.199 14 D C 2.193 178.551 176.300 0.097 0.000 0.984 14 D CA 1.703 55.797 54.000 0.157 0.000 0.834 14 D CB -1.490 39.438 40.800 0.213 0.000 0.955 14 D HN 0.166 nan 8.370 nan 0.000 0.465 15 G N 0.955 109.808 108.800 0.087 0.000 2.408 15 G HA2 -0.161 3.802 3.960 0.005 0.000 0.217 15 G HA3 -0.161 3.802 3.960 0.005 0.000 0.217 15 G C 1.931 176.851 174.900 0.033 0.000 1.150 15 G CA 1.064 46.192 45.100 0.047 0.000 0.776 15 G HN 0.299 nan 8.290 nan 0.000 0.542 16 V N 0.401 120.354 119.914 0.066 0.000 2.307 16 V HA -0.190 3.933 4.120 0.005 0.000 0.245 16 V C 2.951 179.085 176.094 0.067 0.000 1.045 16 V CA 1.793 64.147 62.300 0.090 0.000 1.024 16 V CB -0.482 31.449 31.823 0.180 0.000 0.651 16 V HN 0.289 nan 8.190 nan 0.000 0.449 17 Q N 0.144 119.984 119.800 0.066 0.000 2.135 17 Q HA -0.183 4.160 4.340 0.005 0.000 0.204 17 Q C 2.261 178.282 176.000 0.036 0.000 0.981 17 Q CA 1.539 57.375 55.803 0.055 0.000 0.856 17 Q CB -0.281 28.495 28.738 0.063 0.000 0.902 17 Q HN 0.602 nan 8.270 nan 0.000 0.425 18 R N -0.833 119.683 120.500 0.026 0.000 2.310 18 R HA 0.115 4.458 4.340 0.005 0.000 0.202 18 R C 0.831 177.112 176.300 -0.033 0.000 0.933 18 R CA 0.500 56.602 56.100 0.005 0.000 1.054 18 R CB 0.310 30.618 30.300 0.013 0.000 0.985 18 R HN 0.324 nan 8.270 nan 0.000 0.489 19 G N 1.263 110.044 108.800 -0.032 0.000 2.182 19 G HA2 -0.242 3.721 3.960 0.005 0.000 0.248 19 G HA3 -0.242 3.721 3.960 0.005 0.000 0.248 19 G C 0.315 175.151 174.900 -0.106 0.000 1.042 19 G CA -0.183 44.885 45.100 -0.053 0.000 0.775 19 G HN 0.316 nan 8.290 nan 0.000 0.501 20 L N -0.260 120.885 121.223 -0.131 0.000 2.667 20 L HA 0.189 4.532 4.340 0.005 0.000 0.232 20 L C 2.447 179.237 176.870 -0.133 0.000 1.138 20 L CA -0.189 54.514 54.840 -0.229 0.000 0.921 20 L CB 0.411 42.278 42.059 -0.319 0.000 1.180 20 L HN 0.199 nan 8.230 nan 0.000 0.487 21 V N 0.530 120.404 119.914 -0.067 0.000 2.261 21 V HA -0.210 3.913 4.120 0.005 0.000 0.246 21 V C 2.593 178.684 176.094 -0.005 0.000 1.047 21 V CA 2.328 64.615 62.300 -0.022 0.000 1.015 21 V CB -0.988 30.819 31.823 -0.026 0.000 0.642 21 V HN 0.592 nan 8.190 nan 0.000 0.446 22 G N -0.580 108.208 108.800 -0.021 0.000 2.421 22 G HA2 -0.221 3.742 3.960 0.005 0.000 0.216 22 G HA3 -0.221 3.742 3.960 0.005 0.000 0.216 22 G C 1.481 176.395 174.900 0.023 0.000 1.171 22 G CA 0.715 45.819 45.100 0.007 0.000 0.775 22 G HN 0.481 nan 8.290 nan 0.000 0.543 23 E N 0.396 120.582 120.200 -0.023 0.000 2.085 23 E HA -0.114 4.238 4.350 0.005 0.000 0.194 23 E C 2.605 179.246 176.600 0.069 0.000 0.994 23 E CA 0.793 57.193 56.400 -0.001 0.000 0.801 23 E CB -0.212 29.397 29.700 -0.151 0.000 0.743 23 E HN 0.525 nan 8.360 nan 0.000 0.453 24 I N 0.691 121.292 120.570 0.052 0.000 2.202 24 I HA -0.242 3.931 4.170 0.005 0.000 0.242 24 I C 2.482 178.728 176.117 0.215 0.000 1.091 24 I CA 0.800 62.187 61.300 0.145 0.000 1.368 24 I CB -0.210 37.853 38.000 0.106 0.000 1.058 24 I HN 0.026 nan 8.210 nan 0.000 0.410 25 I N 0.765 121.444 120.570 0.183 0.000 2.226 25 I HA -0.331 3.842 4.170 0.005 0.000 0.245 25 I C 2.618 178.881 176.117 0.244 0.000 1.100 25 I CA 1.383 62.847 61.300 0.274 0.000 1.374 25 I CB -0.408 37.757 38.000 0.275 0.000 1.057 25 I HN 0.203 nan 8.210 nan 0.000 0.413 26 K N 1.250 121.749 120.400 0.165 0.000 2.113 26 K HA -0.222 4.101 4.320 0.005 0.000 0.208 26 K C 2.278 178.925 176.600 0.079 0.000 1.047 26 K CA 1.551 57.911 56.287 0.122 0.000 0.928 26 K CB -0.048 32.504 32.500 0.086 0.000 0.716 26 K HN 0.246 nan 8.250 nan 0.000 0.446 27 R N -0.795 119.745 120.500 0.067 0.000 2.115 27 R HA -0.093 4.250 4.340 0.005 0.000 0.230 27 R C 2.231 178.412 176.300 -0.198 0.000 1.111 27 R CA 1.460 57.528 56.100 -0.052 0.000 0.976 27 R CB -0.241 30.030 30.300 -0.047 0.000 0.870 27 R HN 0.219 nan 8.270 nan 0.000 0.445 28 F N 1.041 120.832 119.950 -0.265 0.000 2.163 28 F HA -0.075 4.456 4.527 0.006 0.000 0.297 28 F C 2.316 177.948 175.800 -0.279 0.000 1.094 28 F CA 1.180 58.874 58.000 -0.511 0.000 1.290 28 F CB -0.063 38.044 39.000 -1.488 0.000 1.017 28 F HN -0.004 nan 8.300 nan 0.000 0.483 29 E N 0.108 120.371 120.200 0.105 0.000 2.077 29 E HA -0.288 4.065 4.350 0.005 0.000 0.193 29 E C 2.170 178.824 176.600 0.089 0.000 0.989 29 E CA 1.509 58.055 56.400 0.242 0.000 0.800 29 E CB -0.375 29.490 29.700 0.274 0.000 0.746 29 E HN 0.585 nan 8.360 nan 0.000 0.452 30 Q N 1.008 120.815 119.800 0.010 0.000 2.297 30 Q HA -0.147 4.196 4.340 0.005 0.000 0.204 30 Q C 1.868 177.793 176.000 -0.124 0.000 0.962 30 Q CA 1.213 56.992 55.803 -0.040 0.000 0.879 30 Q CB -0.057 28.657 28.738 -0.039 0.000 0.947 30 Q HN -0.071 nan 8.270 nan 0.000 0.462 31 K N 0.651 120.924 120.400 -0.211 0.000 2.217 31 K HA 0.015 4.338 4.320 0.005 0.000 0.202 31 K C 1.014 177.343 176.600 -0.451 0.000 1.051 31 K CA 1.428 57.481 56.287 -0.391 0.000 0.952 31 K CB -0.147 31.993 32.500 -0.599 0.000 0.736 31 K HN 0.473 nan 8.250 nan 0.000 0.453 32 G N -1.197 107.437 108.800 -0.276 0.000 2.154 32 G HA2 -0.173 3.790 3.960 0.005 0.000 0.186 32 G HA3 -0.173 3.790 3.960 0.005 0.000 0.186 32 G C -0.238 174.664 174.900 0.002 0.000 1.000 32 G CA -0.191 44.813 45.100 -0.161 0.000 0.664 32 G HN 0.107 nan 8.290 nan 0.000 0.513 33 F N 0.839 120.895 119.950 0.176 0.000 2.410 33 F HA 0.639 5.170 4.527 0.006 0.000 0.334 33 F C 1.136 177.255 175.800 0.533 0.000 1.134 33 F CA -0.875 57.333 58.000 0.347 0.000 1.227 33 F CB 0.736 39.947 39.000 0.353 0.000 1.194 33 F HN 0.097 nan 8.300 nan 0.000 0.571 34 R N 2.420 123.333 120.500 0.689 0.000 2.338 34 R HA 0.478 4.821 4.340 0.005 0.000 0.317 34 R C -1.278 175.139 176.300 0.195 0.000 0.968 34 R CA -1.039 55.295 56.100 0.389 0.000 0.849 34 R CB 0.911 31.275 30.300 0.106 0.000 1.128 34 R HN 0.614 nan 8.270 nan 0.000 0.448 35 L N 5.918 127.070 121.223 -0.119 0.000 2.361 35 L HA 0.101 4.444 4.340 0.005 0.000 0.278 35 L C 0.126 176.825 176.870 -0.284 0.000 1.113 35 L CA 0.515 54.902 54.840 -0.756 0.000 0.849 35 L CB 1.541 43.123 42.059 -0.794 0.000 1.155 35 L HN 0.636 nan 8.230 nan 0.000 0.452 36 V N 4.629 124.317 119.914 -0.377 0.000 2.795 36 V HA 0.500 4.623 4.120 0.005 0.000 0.243 36 V C 0.757 176.691 176.094 -0.266 0.000 1.069 36 V CA 0.821 62.988 62.300 -0.221 0.000 1.089 36 V CB -0.299 31.394 31.823 -0.216 0.000 0.756 36 V HN 0.902 nan 8.190 nan 0.000 0.471 37 A N -0.079 122.477 122.820 -0.441 0.000 2.612 37 A HA 0.874 5.197 4.320 0.005 0.000 0.293 37 A C -1.148 176.215 177.584 -0.368 0.000 1.075 37 A CA -0.392 51.353 52.037 -0.487 0.000 0.680 37 A CB 2.206 20.605 19.000 -1.001 0.000 1.279 37 A HN 0.175 nan 8.150 nan 0.000 0.411 38 M N 1.444 121.015 119.600 -0.049 0.000 2.389 38 M HA 0.527 5.010 4.480 0.005 0.000 0.291 38 M C -2.063 174.416 176.300 0.299 0.000 1.128 38 M CA -0.271 55.124 55.300 0.159 0.000 0.942 38 M CB 1.807 34.400 32.600 -0.012 0.000 1.783 38 M HN 0.923 nan 8.290 nan 0.000 0.501 39 K N 2.512 123.116 120.400 0.340 0.000 2.551 39 K HA 0.645 4.968 4.320 0.005 0.000 0.269 39 K C -2.149 174.608 176.600 0.261 0.000 0.949 39 K CA -0.860 55.576 56.287 0.249 0.000 0.849 39 K CB 2.188 34.802 32.500 0.189 0.000 1.411 39 K HN 0.449 nan 8.250 nan 0.000 0.432 40 F N 3.689 123.671 119.950 0.053 0.000 2.444 40 F HA 0.655 5.184 4.527 0.004 0.000 0.342 40 F C -1.192 174.625 175.800 0.029 0.000 1.121 40 F CA -0.774 57.248 58.000 0.037 0.000 0.997 40 F CB 1.077 40.092 39.000 0.025 0.000 1.130 40 F HN 0.657 nan 8.300 nan 0.000 0.454 41 L N 3.593 124.608 121.223 -0.347 0.000 2.671 41 L HA 0.600 4.943 4.340 0.005 0.000 0.259 41 L C -1.606 175.070 176.870 -0.323 0.000 1.021 41 L CA -1.238 53.429 54.840 -0.289 0.000 0.871 41 L CB 2.009 44.001 42.059 -0.111 0.000 1.472 41 L HN 0.605 nan 8.230 nan 0.000 0.410 42 R N 1.984 122.335 120.500 -0.248 0.000 2.196 42 R HA 0.688 5.031 4.340 0.005 0.000 0.340 42 R C -0.296 175.940 176.300 -0.108 0.000 1.043 42 R CA -0.037 55.959 56.100 -0.172 0.000 0.883 42 R CB 1.238 31.445 30.300 -0.154 0.000 1.078 42 R HN 0.907 nan 8.270 nan 0.000 0.462 43 A N 3.717 126.514 122.820 -0.038 0.000 2.492 43 A HA 0.141 4.464 4.320 0.005 0.000 0.254 43 A C 0.386 177.940 177.584 -0.050 0.000 1.091 43 A CA -0.117 51.907 52.037 -0.021 0.000 0.768 43 A CB 0.268 19.331 19.000 0.106 0.000 1.028 43 A HN 0.904 nan 8.150 nan 0.000 0.498 44 S N 2.211 117.863 115.700 -0.081 0.000 2.573 44 S HA 0.077 4.550 4.470 0.005 0.000 0.277 44 S C 0.784 175.365 174.600 -0.033 0.000 1.346 44 S CA 0.229 58.392 58.200 -0.061 0.000 1.034 44 S CB 0.550 63.705 63.200 -0.076 0.000 0.879 44 S HN 0.726 nan 8.310 nan 0.000 0.528 45 E N 0.599 120.779 120.200 -0.034 0.000 2.130 45 E HA -0.238 4.115 4.350 0.005 0.000 0.196 45 E C 1.798 178.386 176.600 -0.019 0.000 0.998 45 E CA 1.608 57.989 56.400 -0.032 0.000 0.806 45 E CB -0.161 29.519 29.700 -0.034 0.000 0.738 45 E HN 0.828 nan 8.360 nan 0.000 0.459 46 E N 0.476 120.668 120.200 -0.013 0.000 2.051 46 E HA -0.217 4.136 4.350 0.005 0.000 0.192 46 E C 1.867 178.463 176.600 -0.006 0.000 0.991 46 E CA 1.505 57.904 56.400 -0.000 0.000 0.799 46 E CB -0.334 29.360 29.700 -0.009 0.000 0.748 46 E HN 0.284 nan 8.360 nan 0.000 0.449 47 H N -0.208 118.760 119.070 -0.169 0.000 2.319 47 H HA -0.050 4.508 4.556 0.003 0.000 0.299 47 H C 1.966 177.141 175.328 -0.256 0.000 1.092 47 H CA 2.069 57.941 56.048 -0.293 0.000 1.302 47 H CB -0.313 29.188 29.762 -0.434 0.000 1.373 47 H HN 0.187 nan 8.280 nan 0.000 0.497 48 L N -0.014 121.111 121.223 -0.163 0.000 2.093 48 L HA -0.145 4.198 4.340 0.005 0.000 0.208 48 L C 2.517 179.436 176.870 0.081 0.000 1.085 48 L CA 1.398 56.200 54.840 -0.063 0.000 0.755 48 L CB -0.320 41.782 42.059 0.072 0.000 0.904 48 L HN 0.214 nan 8.230 nan 0.000 0.435 49 K N -0.485 119.960 120.400 0.075 0.000 2.103 49 K HA -0.214 4.109 4.320 0.005 0.000 0.207 49 K C 2.264 179.004 176.600 0.234 0.000 1.048 49 K CA 1.170 57.618 56.287 0.268 0.000 0.930 49 K CB -0.081 32.569 32.500 0.251 0.000 0.716 49 K HN 0.279 nan 8.250 nan 0.000 0.444 50 Q N -0.305 119.519 119.800 0.040 0.000 2.083 50 Q HA -0.154 4.189 4.340 0.005 0.000 0.198 50 Q C 2.061 178.021 176.000 -0.066 0.000 0.969 50 Q CA 1.493 57.277 55.803 -0.032 0.000 0.838 50 Q CB -0.422 28.249 28.738 -0.112 0.000 0.900 50 Q HN 0.493 nan 8.270 nan 0.000 0.436 51 H N -0.400 118.503 119.070 -0.279 0.000 2.352 51 H HA -0.163 4.395 4.556 0.004 0.000 0.299 51 H C 0.392 175.605 175.328 -0.193 0.000 1.097 51 H CA 1.632 57.495 56.048 -0.308 0.000 1.311 51 H CB -0.035 29.470 29.762 -0.429 0.000 1.377 51 H HN 0.150 nan 8.280 nan 0.000 0.504 52 Y N -0.223 120.136 120.300 0.097 0.000 2.645 52 Y HA 0.151 4.705 4.550 0.007 0.000 0.307 52 Y C 1.766 177.787 175.900 0.202 0.000 1.151 52 Y CA -0.273 57.926 58.100 0.164 0.000 1.291 52 Y CB -0.452 38.218 38.460 0.350 0.000 1.135 52 Y HN 0.303 nan 8.280 nan 0.000 0.523 53 I N -0.106 120.574 120.570 0.182 0.000 2.335 53 I HA -0.311 3.862 4.170 0.005 0.000 0.251 53 I C 1.304 177.403 176.117 -0.030 0.000 1.129 53 I CA 1.574 62.909 61.300 0.059 0.000 1.402 53 I CB 0.211 38.218 38.000 0.011 0.000 1.069 53 I HN 0.149 nan 8.210 nan 0.000 0.424 54 D N 0.535 120.947 120.400 0.019 0.000 2.310 54 D HA -0.070 4.572 4.640 0.005 0.000 0.212 54 D C 1.621 177.908 176.300 -0.021 0.000 0.965 54 D CA 1.050 55.050 54.000 0.000 0.000 0.879 54 D CB 0.024 40.847 40.800 0.038 0.000 0.921 54 D HN 0.417 nan 8.370 nan 0.000 0.510 55 L N 0.400 121.620 121.223 -0.005 0.000 2.769 55 L HA 0.170 4.513 4.340 0.005 0.000 0.240 55 L C 1.956 178.519 176.870 -0.512 0.000 1.163 55 L CA -0.166 54.624 54.840 -0.083 0.000 0.962 55 L CB 0.097 42.262 42.059 0.177 0.000 1.258 55 L HN -0.045 nan 8.230 nan 0.000 0.513 56 K N -0.766 119.154 120.400 -0.800 0.000 2.280 56 K HA -0.140 4.183 4.320 0.005 0.000 0.202 56 K C 0.420 176.451 176.600 -0.950 0.000 1.047 56 K CA 1.388 56.716 56.287 -1.597 0.000 0.942 56 K CB 0.015 31.962 32.500 -0.922 0.000 0.739 56 K HN 0.200 nan 8.250 nan 0.000 0.457 57 D N 0.576 120.665 120.400 -0.519 0.000 2.363 57 D HA 0.066 4.709 4.640 0.005 0.000 0.214 57 D C -0.136 176.005 176.300 -0.265 0.000 1.093 57 D CA 0.028 53.843 54.000 -0.308 0.000 0.837 57 D CB 0.367 41.045 40.800 -0.203 0.000 0.948 57 D HN 0.094 nan 8.370 nan 0.000 0.507 58 R N 1.165 121.436 120.500 -0.382 0.000 2.459 58 R HA 0.228 4.571 4.340 0.005 0.000 0.281 58 R C -1.487 174.582 176.300 -0.384 0.000 1.050 58 R CA -1.792 54.047 56.100 -0.434 0.000 1.055 58 R CB -0.186 29.595 30.300 -0.864 0.000 1.045 58 R HN -0.110 nan 8.270 nan 0.000 0.495 59 P HA -0.110 nan 4.420 nan 0.000 0.220 59 P C 0.999 178.298 177.300 -0.001 0.000 1.148 59 P CA 1.204 64.272 63.100 -0.053 0.000 0.803 59 P CB -0.122 31.600 31.700 0.037 0.000 0.782 60 F N -2.773 117.215 119.950 0.064 0.000 2.661 60 F HA 0.137 4.666 4.527 0.004 0.000 0.298 60 F C 1.993 177.839 175.800 0.075 0.000 1.137 60 F CA -0.360 57.669 58.000 0.048 0.000 1.454 60 F CB -1.616 37.393 39.000 0.016 0.000 1.103 60 F HN -0.227 nan 8.300 nan 0.000 0.577 61 F N 3.319 123.011 119.950 -0.430 0.000 2.065 61 F HA -0.051 4.478 4.527 0.004 0.000 0.298 61 F C -0.659 175.105 175.800 -0.061 0.000 1.112 61 F CA 1.626 59.467 58.000 -0.264 0.000 1.212 61 F CB -1.708 37.097 39.000 -0.325 0.000 0.975 61 F HN -0.089 nan 8.300 nan 0.000 0.476 62 P HA -0.120 nan 4.420 nan 0.000 0.215 62 P C 1.776 179.034 177.300 -0.070 0.000 1.153 62 P CA 2.296 65.346 63.100 -0.082 0.000 0.853 62 P CB -0.623 31.094 31.700 0.029 0.000 0.788 63 G N -0.155 108.650 108.800 0.009 0.000 2.402 63 G HA2 -0.229 3.734 3.960 0.005 0.000 0.216 63 G HA3 -0.229 3.734 3.960 0.005 0.000 0.216 63 G C 1.464 176.401 174.900 0.061 0.000 1.162 63 G CA 0.540 45.667 45.100 0.046 0.000 0.777 63 G HN 0.219 nan 8.290 nan 0.000 0.539 64 L N 0.961 122.210 121.223 0.044 0.000 1.989 64 L HA -0.029 4.314 4.340 0.005 0.000 0.211 64 L C 2.899 179.768 176.870 -0.003 0.000 1.071 64 L CA 1.596 56.451 54.840 0.026 0.000 0.749 64 L CB -0.785 41.244 42.059 -0.049 0.000 0.890 64 L HN 0.079 nan 8.230 nan 0.000 0.431 65 V N -0.194 119.623 119.914 -0.162 0.000 2.332 65 V HA -0.324 3.799 4.120 0.005 0.000 0.248 65 V C 2.697 178.767 176.094 -0.040 0.000 1.055 65 V CA 2.182 64.404 62.300 -0.130 0.000 1.038 65 V CB -0.661 30.949 31.823 -0.355 0.000 0.651 65 V HN 0.509 nan 8.190 nan 0.000 0.450 66 K N -0.812 119.572 120.400 -0.027 0.000 2.026 66 K HA -0.234 4.089 4.320 0.005 0.000 0.208 66 K C 2.211 178.836 176.600 0.042 0.000 1.048 66 K CA 1.859 58.150 56.287 0.008 0.000 0.929 66 K CB -0.475 32.040 32.500 0.025 0.000 0.713 66 K HN 0.492 nan 8.250 nan 0.000 0.439 67 Y N 0.564 120.862 120.300 -0.003 0.000 2.097 67 Y HA -0.224 4.329 4.550 0.005 0.000 0.282 67 Y C 1.816 177.739 175.900 0.039 0.000 1.152 67 Y CA 1.739 59.849 58.100 0.017 0.000 1.136 67 Y CB -0.141 38.330 38.460 0.019 0.000 0.975 67 Y HN 0.060 nan 8.280 nan 0.000 0.498 68 M N 0.520 120.042 119.600 -0.130 0.000 2.446 68 M HA -0.195 4.288 4.480 0.005 0.000 0.263 68 M C 1.686 177.909 176.300 -0.128 0.000 1.066 68 M CA 1.250 56.472 55.300 -0.130 0.000 1.087 68 M CB -1.246 31.462 32.600 0.180 0.000 1.406 68 M HN 0.519 nan 8.290 nan 0.000 0.459 69 N N 0.119 118.752 118.700 -0.112 0.000 2.280 69 N HA -0.040 4.703 4.740 0.005 0.000 0.192 69 N C 1.142 176.582 175.510 -0.118 0.000 1.109 69 N CA 0.610 53.607 53.050 -0.088 0.000 0.855 69 N CB 0.410 38.866 38.487 -0.053 0.000 0.974 69 N HN 0.293 nan 8.380 nan 0.000 0.482 70 S N -1.027 114.565 115.700 -0.180 0.000 2.603 70 S HA 0.267 4.740 4.470 0.005 0.000 0.220 70 S C 0.764 175.288 174.600 -0.127 0.000 0.967 70 S CA 0.142 58.260 58.200 -0.137 0.000 0.920 70 S CB 0.242 63.370 63.200 -0.120 0.000 0.773 70 S HN 0.317 nan 8.310 nan 0.000 0.529 71 G N 1.051 109.756 108.800 -0.158 0.000 2.576 71 G HA2 0.554 4.517 3.960 0.005 0.000 0.290 71 G HA3 0.554 4.517 3.960 0.005 0.000 0.290 71 G C -3.546 171.264 174.900 -0.150 0.000 1.442 71 G CA -1.260 43.769 45.100 -0.118 0.000 0.792 71 G HN 0.061 nan 8.290 nan 0.000 0.491 72 P HA 0.408 nan 4.420 nan 0.000 0.275 72 P C 0.168 177.349 177.300 -0.198 0.000 1.228 72 P CA -0.149 62.738 63.100 -0.354 0.000 0.786 72 P CB 1.610 32.819 31.700 -0.819 0.000 0.927 73 V N 0.299 120.114 119.914 -0.164 0.000 2.881 73 V HA 0.556 4.679 4.120 0.005 0.000 0.316 73 V C -0.308 175.827 176.094 0.067 0.000 1.070 73 V CA -0.962 61.325 62.300 -0.022 0.000 0.976 73 V CB 1.867 33.686 31.823 -0.006 0.000 1.038 73 V HN 0.228 nan 8.190 nan 0.000 0.446 74 V N 2.929 122.921 119.914 0.129 0.000 2.350 74 V HA 0.746 4.869 4.120 0.005 0.000 0.276 74 V C 0.658 176.753 176.094 0.002 0.000 1.028 74 V CA 0.116 62.517 62.300 0.167 0.000 0.860 74 V CB 0.806 32.726 31.823 0.161 0.000 0.990 74 V HN 1.305 nan 8.190 nan 0.000 0.453 75 A N 7.164 130.007 122.820 0.038 0.000 2.290 75 A HA 0.938 5.261 4.320 0.005 0.000 0.310 75 A C -0.409 177.296 177.584 0.201 0.000 1.202 75 A CA -0.450 51.569 52.037 -0.032 0.000 0.837 75 A CB 0.714 19.767 19.000 0.087 0.000 1.139 75 A HN 0.824 nan 8.150 nan 0.000 0.509 76 M N 1.921 121.513 119.600 -0.014 0.000 2.550 76 M HA 0.478 4.961 4.480 0.005 0.000 0.292 76 M C -1.321 174.921 176.300 -0.096 0.000 1.221 76 M CA -0.657 54.611 55.300 -0.052 0.000 0.873 76 M CB 2.640 35.169 32.600 -0.118 0.000 1.727 76 M HN 0.315 nan 8.290 nan 0.000 0.459 77 V N 1.077 120.806 119.914 -0.308 0.000 2.487 77 V HA 0.516 4.639 4.120 0.005 0.000 0.298 77 V C -1.610 174.252 176.094 -0.388 0.000 1.028 77 V CA -0.484 61.684 62.300 -0.220 0.000 0.860 77 V CB 1.540 33.199 31.823 -0.274 0.000 0.991 77 V HN 0.804 nan 8.190 nan 0.000 0.427 78 W N 1.955 123.174 121.300 -0.136 0.000 2.736 78 W HA 0.632 5.297 4.660 0.009 0.000 0.335 78 W C 0.001 176.460 176.519 -0.101 0.000 1.059 78 W CA -0.428 56.855 57.345 -0.103 0.000 1.226 78 W CB 1.565 30.945 29.460 -0.132 0.000 1.416 78 W HN 0.511 nan 8.180 nan 0.000 0.505 79 E N 1.708 122.039 120.200 0.218 0.000 2.183 79 E HA 0.720 5.073 4.350 0.005 0.000 0.271 79 E C -0.151 176.604 176.600 0.258 0.000 0.919 79 E CA -0.496 55.987 56.400 0.138 0.000 0.781 79 E CB 1.552 31.296 29.700 0.073 0.000 1.140 79 E HN 0.678 nan 8.360 nan 0.000 0.402 80 G N 2.363 111.282 108.800 0.200 0.000 2.328 80 G HA2 0.199 4.162 3.960 0.005 0.000 0.295 80 G HA3 0.199 4.162 3.960 0.005 0.000 0.295 80 G C -1.633 173.460 174.900 0.322 0.000 1.413 80 G CA -0.990 44.371 45.100 0.434 0.000 0.817 80 G HN 0.548 nan 8.290 nan 0.000 0.546 81 L N 0.723 122.196 121.223 0.417 0.000 2.540 81 L HA 0.343 4.686 4.340 0.005 0.000 0.276 81 L C 1.057 178.090 176.870 0.272 0.000 1.212 81 L CA 1.080 56.090 54.840 0.283 0.000 0.893 81 L CB -0.600 41.674 42.059 0.359 0.000 1.138 81 L HN 0.811 nan 8.230 nan 0.000 0.491 82 N N 1.750 120.544 118.700 0.157 0.000 2.693 82 N HA -0.251 4.492 4.740 0.005 0.000 0.249 82 N C 0.985 176.557 175.510 0.102 0.000 1.119 82 N CA 0.796 53.918 53.050 0.120 0.000 0.717 82 N CB -0.854 37.707 38.487 0.123 0.000 1.071 82 N HN 0.545 nan 8.380 nan 0.000 0.555 83 V N -0.758 119.175 119.914 0.031 0.000 2.490 83 V HA -0.192 3.931 4.120 0.005 0.000 0.250 83 V C 1.837 177.858 176.094 -0.122 0.000 1.061 83 V CA 2.076 64.237 62.300 -0.232 0.000 1.064 83 V CB -0.029 31.487 31.823 -0.512 0.000 0.670 83 V HN 0.346 nan 8.190 nan 0.000 0.461 84 V N 0.453 120.350 119.914 -0.028 0.000 2.233 84 V HA -0.314 3.809 4.120 0.005 0.000 0.247 84 V C 2.439 178.541 176.094 0.013 0.000 1.050 84 V CA 2.778 65.080 62.300 0.004 0.000 1.010 84 V CB -0.812 31.029 31.823 0.030 0.000 0.637 84 V HN 0.656 nan 8.190 nan 0.000 0.444 85 K N -0.560 119.856 120.400 0.028 0.000 2.057 85 K HA -0.160 4.163 4.320 0.005 0.000 0.206 85 K C 2.143 178.764 176.600 0.034 0.000 1.050 85 K CA 1.908 58.213 56.287 0.031 0.000 0.935 85 K CB -0.275 32.247 32.500 0.037 0.000 0.715 85 K HN 0.478 nan 8.250 nan 0.000 0.439 86 T N -0.018 114.572 114.554 0.060 0.000 2.857 86 T HA -0.038 4.314 4.350 0.005 0.000 0.266 86 T C 1.728 176.461 174.700 0.055 0.000 1.048 86 T CA 1.196 63.349 62.100 0.088 0.000 1.139 86 T CB -0.393 68.604 68.868 0.215 0.000 0.874 86 T HN 0.531 nan 8.240 nan 0.000 0.455 87 G N 1.240 110.054 108.800 0.023 0.000 2.440 87 G HA2 -0.103 3.860 3.960 0.005 0.000 0.218 87 G HA3 -0.103 3.860 3.960 0.005 0.000 0.218 87 G C 1.812 176.726 174.900 0.023 0.000 1.154 87 G CA 0.950 46.057 45.100 0.013 0.000 0.767 87 G HN 0.568 nan 8.290 nan 0.000 0.552 88 A N 0.084 122.913 122.820 0.015 0.000 1.902 88 A HA 0.081 4.404 4.320 0.005 0.000 0.217 88 A C 2.606 180.190 177.584 -0.001 0.000 1.181 88 A CA 1.791 53.832 52.037 0.006 0.000 0.623 88 A CB -0.620 18.383 19.000 0.004 0.000 0.818 88 A HN 0.262 nan 8.150 nan 0.000 0.443 89 V N -0.200 119.711 119.914 -0.006 0.000 2.343 89 V HA -0.337 3.786 4.120 0.005 0.000 0.247 89 V C 2.607 178.677 176.094 -0.040 0.000 1.051 89 V CA 2.424 64.713 62.300 -0.018 0.000 1.036 89 V CB -0.718 31.096 31.823 -0.015 0.000 0.654 89 V HN 0.756 nan 8.190 nan 0.000 0.451 90 M N -0.468 119.090 119.600 -0.069 0.000 2.080 90 M HA -0.188 4.295 4.480 0.005 0.000 0.260 90 M C 2.037 178.296 176.300 -0.067 0.000 1.068 90 M CA 2.063 57.288 55.300 -0.125 0.000 1.109 90 M CB -0.260 32.164 32.600 -0.293 0.000 1.342 90 M HN 0.236 nan 8.290 nan 0.000 0.405 91 L N 0.126 121.340 121.223 -0.014 0.000 2.083 91 L HA 0.038 4.381 4.340 0.005 0.000 0.209 91 L C 1.415 178.297 176.870 0.020 0.000 1.083 91 L CA 0.770 55.632 54.840 0.036 0.000 0.752 91 L CB -1.470 40.622 42.059 0.055 0.000 0.899 91 L HN 0.729 nan 8.230 nan 0.000 0.433 92 G N -0.446 108.354 108.800 0.001 0.000 2.566 92 G HA2 -0.137 3.826 3.960 0.005 0.000 0.599 92 G HA3 -0.137 3.826 3.960 0.005 0.000 0.599 92 G C -0.744 174.159 174.900 0.005 0.000 1.292 92 G CA -0.886 44.211 45.100 -0.004 0.000 0.922 92 G HN 0.037 nan 8.290 nan 0.000 0.514 93 E N 0.188 120.389 120.200 0.002 0.000 2.404 93 E HA 0.265 4.618 4.350 0.005 0.000 0.261 93 E C 2.029 178.639 176.600 0.016 0.000 1.074 93 E CA 0.484 56.888 56.400 0.007 0.000 0.917 93 E CB 0.792 30.493 29.700 0.002 0.000 0.965 93 E HN 0.932 nan 8.360 nan 0.000 0.433 94 T N -0.675 113.892 114.554 0.021 0.000 2.833 94 T HA -0.172 4.181 4.350 0.005 0.000 0.269 94 T C 0.872 175.585 174.700 0.023 0.000 1.054 94 T CA 0.640 62.759 62.100 0.032 0.000 1.135 94 T CB 0.028 68.920 68.868 0.041 0.000 0.869 94 T HN 0.196 nan 8.240 nan 0.000 0.466 95 N N 2.700 121.405 118.700 0.010 0.000 2.406 95 N HA 0.245 4.988 4.740 0.005 0.000 0.251 95 N C -2.172 173.340 175.510 0.004 0.000 1.069 95 N CA -2.493 50.558 53.050 0.002 0.000 0.947 95 N CB 1.697 40.180 38.487 -0.006 0.000 1.111 95 N HN 0.022 nan 8.380 nan 0.000 0.497 96 P HA -0.074 nan 4.420 nan 0.000 0.219 96 P C 0.809 178.108 177.300 -0.001 0.000 1.146 96 P CA 0.952 64.058 63.100 0.010 0.000 0.808 96 P CB 0.184 31.896 31.700 0.020 0.000 0.779 97 A N 0.056 122.874 122.820 -0.004 0.000 1.986 97 A HA -0.217 4.106 4.320 0.005 0.000 0.220 97 A C 1.700 179.279 177.584 -0.010 0.000 1.171 97 A CA 2.097 54.129 52.037 -0.008 0.000 0.640 97 A CB -1.107 17.888 19.000 -0.009 0.000 0.811 97 A HN 0.128 nan 8.150 nan 0.000 0.451 98 D N -0.572 119.823 120.400 -0.008 0.000 2.360 98 D HA 0.125 4.768 4.640 0.005 0.000 0.210 98 D C 0.116 176.409 176.300 -0.012 0.000 1.047 98 D CA 0.217 54.211 54.000 -0.010 0.000 0.854 98 D CB 0.165 40.961 40.800 -0.007 0.000 0.936 98 D HN 0.263 nan 8.370 nan 0.000 0.514 99 S N 1.655 117.348 115.700 -0.012 0.000 2.548 99 S HA 0.175 4.648 4.470 0.005 0.000 0.277 99 S C 0.533 175.115 174.600 -0.030 0.000 1.315 99 S CA -0.509 57.681 58.200 -0.017 0.000 1.050 99 S CB 1.466 64.660 63.200 -0.010 0.000 0.918 99 S HN -0.059 nan 8.310 nan 0.000 0.497 100 K N 2.416 122.794 120.400 -0.036 0.000 2.185 100 K HA 0.346 4.669 4.320 0.005 0.000 0.271 100 K C -2.675 173.886 176.600 -0.065 0.000 1.013 100 K CA -2.564 53.696 56.287 -0.045 0.000 0.943 100 K CB -0.123 32.352 32.500 -0.042 0.000 0.998 100 K HN 0.273 nan 8.250 nan 0.000 0.468 101 P HA -0.060 nan 4.420 nan 0.000 0.265 101 P C 0.768 178.008 177.300 -0.100 0.000 1.187 101 P CA 1.019 64.061 63.100 -0.095 0.000 0.766 101 P CB 0.375 32.028 31.700 -0.078 0.000 0.820 102 G N 1.230 109.950 108.800 -0.133 0.000 2.279 102 G HA2 -0.210 3.753 3.960 0.005 0.000 0.223 102 G HA3 -0.210 3.753 3.960 0.005 0.000 0.223 102 G C 0.379 175.205 174.900 -0.122 0.000 1.015 102 G CA 0.244 45.271 45.100 -0.122 0.000 0.621 102 G HN 0.827 nan 8.290 nan 0.000 0.506 103 T N -0.561 113.926 114.554 -0.111 0.000 2.874 103 T HA 0.707 5.060 4.350 0.005 0.000 0.281 103 T C 1.754 176.401 174.700 -0.088 0.000 0.994 103 T CA -0.056 61.994 62.100 -0.083 0.000 1.015 103 T CB 1.595 70.431 68.868 -0.054 0.000 1.028 103 T HN 0.256 nan 8.240 nan 0.000 0.523 104 I N 0.630 121.199 120.570 -0.001 0.000 2.099 104 I HA -0.173 4.000 4.170 0.005 0.000 0.239 104 I C 3.113 179.308 176.117 0.131 0.000 1.066 104 I CA 1.475 62.854 61.300 0.132 0.000 1.324 104 I CB -0.317 37.803 38.000 0.200 0.000 1.037 104 I HN 0.679 nan 8.210 nan 0.000 0.401 105 R N 0.490 121.040 120.500 0.083 0.000 2.115 105 R HA -0.065 4.278 4.340 0.005 0.000 0.230 105 R C 2.405 178.714 176.300 0.015 0.000 1.111 105 R CA 1.198 57.344 56.100 0.078 0.000 0.976 105 R CB -0.641 29.695 30.300 0.060 0.000 0.870 105 R HN 0.471 nan 8.270 nan 0.000 0.445 106 G N 1.279 110.057 108.800 -0.037 0.000 2.440 106 G HA2 -0.257 3.706 3.960 0.005 0.000 0.218 106 G HA3 -0.257 3.706 3.960 0.005 0.000 0.218 106 G C 0.854 175.667 174.900 -0.144 0.000 1.154 106 G CA 1.005 46.059 45.100 -0.076 0.000 0.767 106 G HN 0.213 nan 8.290 nan 0.000 0.552 107 D N -0.330 119.896 120.400 -0.289 0.000 2.213 107 D HA 0.050 4.693 4.640 0.005 0.000 0.205 107 D C 1.335 177.354 176.300 -0.469 0.000 0.961 107 D CA 0.590 54.259 54.000 -0.551 0.000 0.853 107 D CB -0.031 40.122 40.800 -1.079 0.000 0.967 107 D HN 0.375 nan 8.370 nan 0.000 0.496 108 F N -0.270 119.687 119.950 0.012 0.000 2.746 108 F HA 0.210 4.740 4.527 0.005 0.000 0.320 108 F C 0.711 176.524 175.800 0.022 0.000 1.097 108 F CA -0.828 57.182 58.000 0.018 0.000 1.195 108 F CB 0.238 39.253 39.000 0.025 0.000 1.056 108 F HN -0.028 nan 8.300 nan 0.000 0.562 109 C N -2.006 117.392 119.300 0.163 0.000 3.332 109 C HA 0.704 5.167 4.460 0.005 0.000 0.329 109 C C 0.759 175.784 174.990 0.058 0.000 1.434 109 C CA -0.826 58.258 59.018 0.109 0.000 1.314 109 C CB 0.967 28.775 27.740 0.113 0.000 1.664 109 C HN 0.248 nan 8.230 nan 0.000 0.457 110 I N 0.008 120.604 120.570 0.042 0.000 3.873 110 I HA 0.232 4.405 4.170 0.005 0.000 0.284 110 I C 0.641 176.763 176.117 0.010 0.000 1.186 110 I CA 0.374 61.687 61.300 0.021 0.000 1.362 110 I CB 0.170 38.182 38.000 0.019 0.000 1.432 110 I HN 0.796 nan 8.210 nan 0.000 0.454 111 Q N 0.952 120.756 119.800 0.006 0.000 2.353 111 Q HA 0.239 4.582 4.340 0.005 0.000 0.268 111 Q C 0.407 176.396 176.000 -0.019 0.000 1.045 111 Q CA -0.186 55.610 55.803 -0.012 0.000 0.811 111 Q CB 3.260 31.984 28.738 -0.023 0.000 1.305 111 Q HN 0.063 nan 8.270 nan 0.000 0.447 112 V N 3.965 123.862 119.914 -0.028 0.000 2.469 112 V HA -0.129 3.994 4.120 0.005 0.000 0.251 112 V C 1.450 177.516 176.094 -0.048 0.000 1.064 112 V CA 2.806 65.089 62.300 -0.028 0.000 1.066 112 V CB -0.400 31.400 31.823 -0.038 0.000 0.667 112 V HN 0.966 nan 8.190 nan 0.000 0.461 113 G N -0.249 108.500 108.800 -0.085 0.000 2.559 113 G HA2 -0.088 3.875 3.960 0.005 0.000 0.216 113 G HA3 -0.088 3.875 3.960 0.005 0.000 0.216 113 G C 0.981 175.770 174.900 -0.185 0.000 1.126 113 G CA 0.047 45.060 45.100 -0.146 0.000 0.778 113 G HN 0.437 nan 8.290 nan 0.000 0.543 114 R N 0.700 121.146 120.500 -0.090 0.000 2.653 114 R HA 0.128 4.471 4.340 0.005 0.000 0.269 114 R C -0.208 176.117 176.300 0.042 0.000 1.603 114 R CA -0.357 55.723 56.100 -0.034 0.000 1.671 114 R CB 0.202 30.478 30.300 -0.040 0.000 1.300 114 R HN 0.400 nan 8.270 nan 0.000 0.668 115 N N 1.666 120.408 118.700 0.070 0.000 2.273 115 N HA 0.013 4.756 4.740 0.005 0.000 0.231 115 N C 1.195 176.774 175.510 0.113 0.000 1.134 115 N CA -0.099 53.000 53.050 0.082 0.000 0.856 115 N CB -0.315 38.211 38.487 0.066 0.000 1.068 115 N HN 0.617 nan 8.380 nan 0.000 0.510 116 I N -3.933 116.716 120.570 0.131 0.000 3.832 116 I HA -0.352 3.821 4.170 0.005 0.000 0.153 116 I C -0.576 175.611 176.117 0.116 0.000 0.360 116 I CA 1.350 62.726 61.300 0.126 0.000 1.243 116 I CB -1.415 36.654 38.000 0.114 0.000 1.088 116 I HN 0.222 nan 8.210 nan 0.000 0.223 117 I N -0.080 120.565 120.570 0.125 0.000 2.828 117 I HA 0.504 4.677 4.170 0.005 0.000 0.295 117 I C -1.041 175.161 176.117 0.142 0.000 1.459 117 I CA -0.700 60.663 61.300 0.105 0.000 1.015 117 I CB 1.978 40.031 38.000 0.088 0.000 1.345 117 I HN 0.312 nan 8.210 nan 0.000 0.449 118 H N 4.934 124.018 119.070 0.023 0.000 2.538 118 H HA 0.825 5.383 4.556 0.004 0.000 0.353 118 H C -0.874 174.454 175.328 0.000 0.000 1.109 118 H CA -0.223 55.859 56.048 0.056 0.000 1.192 118 H CB 2.045 31.864 29.762 0.096 0.000 1.555 118 H HN 0.688 nan 8.280 nan 0.000 0.518 119 G N 2.164 110.555 108.800 -0.681 0.000 2.519 119 G HA2 0.394 4.357 3.960 0.005 0.000 0.307 119 G HA3 0.394 4.357 3.960 0.005 0.000 0.307 119 G C -0.993 173.523 174.900 -0.640 0.000 1.266 119 G CA -0.926 43.847 45.100 -0.545 0.000 0.970 119 G HN 0.703 nan 8.290 nan 0.000 0.481 120 S N 0.363 115.951 115.700 -0.186 0.000 2.558 120 S HA 0.076 4.549 4.470 0.005 0.000 0.288 120 S C 1.025 175.636 174.600 0.018 0.000 1.318 120 S CA 0.347 58.587 58.200 0.067 0.000 1.056 120 S CB 1.134 64.439 63.200 0.176 0.000 0.853 120 S HN 0.808 nan 8.310 nan 0.000 0.505 121 D N 0.042 120.484 120.400 0.070 0.000 2.350 121 D HA 0.054 4.697 4.640 0.005 0.000 0.213 121 D C 0.483 176.817 176.300 0.057 0.000 1.031 121 D CA 0.065 54.098 54.000 0.055 0.000 0.861 121 D CB -0.006 40.838 40.800 0.073 0.000 0.926 121 D HN 0.426 nan 8.370 nan 0.000 0.520 122 S N -2.052 113.688 115.700 0.067 0.000 2.615 122 S HA 0.336 4.809 4.470 0.005 0.000 0.269 122 S C 0.606 175.243 174.600 0.062 0.000 1.161 122 S CA -0.441 57.793 58.200 0.057 0.000 0.817 122 S CB 1.321 64.554 63.200 0.054 0.000 1.131 122 S HN -0.199 nan 8.310 nan 0.000 0.467 123 V N 1.400 121.345 119.914 0.052 0.000 2.343 123 V HA -0.119 4.004 4.120 0.005 0.000 0.247 123 V C 2.749 178.877 176.094 0.056 0.000 1.051 123 V CA 2.476 64.807 62.300 0.052 0.000 1.036 123 V CB -0.938 30.910 31.823 0.041 0.000 0.654 123 V HN 0.998 nan 8.190 nan 0.000 0.451 124 K N 1.008 121.438 120.400 0.050 0.000 2.057 124 K HA -0.120 4.203 4.320 0.005 0.000 0.207 124 K C 2.180 178.815 176.600 0.059 0.000 1.049 124 K CA 2.132 58.448 56.287 0.048 0.000 0.931 124 K CB -0.857 31.665 32.500 0.038 0.000 0.714 124 K HN 0.394 nan 8.250 nan 0.000 0.440 125 S N 0.529 116.271 115.700 0.071 0.000 2.368 125 S HA -0.084 4.389 4.470 0.005 0.000 0.225 125 S C 1.989 176.661 174.600 0.119 0.000 1.030 125 S CA 1.109 59.364 58.200 0.090 0.000 0.999 125 S CB -0.570 62.697 63.200 0.112 0.000 0.844 125 S HN 0.550 nan 8.310 nan 0.000 0.459 126 A N 2.041 124.937 122.820 0.126 0.000 1.865 126 A HA -0.167 4.156 4.320 0.005 0.000 0.217 126 A C 2.094 179.754 177.584 0.127 0.000 1.191 126 A CA 1.470 53.599 52.037 0.154 0.000 0.623 126 A CB -0.543 18.533 19.000 0.128 0.000 0.826 126 A HN 0.362 nan 8.150 nan 0.000 0.444 127 E N -0.287 119.967 120.200 0.090 0.000 2.106 127 E HA -0.191 4.162 4.350 0.005 0.000 0.192 127 E C 1.987 178.629 176.600 0.069 0.000 0.984 127 E CA 1.405 57.849 56.400 0.075 0.000 0.806 127 E CB -0.336 29.397 29.700 0.054 0.000 0.750 127 E HN 0.758 nan 8.360 nan 0.000 0.458 128 K N 1.211 121.648 120.400 0.060 0.000 2.026 128 K HA -0.181 4.142 4.320 0.005 0.000 0.208 128 K C 1.926 178.556 176.600 0.050 0.000 1.048 128 K CA 1.536 57.850 56.287 0.045 0.000 0.929 128 K CB 0.051 32.570 32.500 0.033 0.000 0.713 128 K HN 0.037 nan 8.250 nan 0.000 0.439 129 E N 0.432 120.665 120.200 0.056 0.000 2.077 129 E HA -0.168 4.185 4.350 0.005 0.000 0.193 129 E C 2.069 178.643 176.600 -0.044 0.000 0.989 129 E CA 1.385 57.776 56.400 -0.015 0.000 0.800 129 E CB -0.086 29.565 29.700 -0.081 0.000 0.746 129 E HN 0.353 nan 8.360 nan 0.000 0.452 130 I N 0.852 121.468 120.570 0.077 0.000 2.179 130 I HA -0.269 3.904 4.170 0.005 0.000 0.242 130 I C 2.305 178.558 176.117 0.226 0.000 1.088 130 I CA 0.955 62.384 61.300 0.214 0.000 1.357 130 I CB -0.163 37.942 38.000 0.174 0.000 1.051 130 I HN 0.000 nan 8.210 nan 0.000 0.409 131 S N 0.686 116.467 115.700 0.134 0.000 2.399 131 S HA -0.142 4.331 4.470 0.005 0.000 0.231 131 S C 1.835 176.486 174.600 0.087 0.000 1.022 131 S CA 1.052 59.315 58.200 0.106 0.000 0.983 131 S CB -0.317 62.921 63.200 0.063 0.000 0.803 131 S HN 0.294 nan 8.310 nan 0.000 0.480 132 L N 0.149 121.412 121.223 0.065 0.000 2.023 132 L HA 0.123 4.466 4.340 0.005 0.000 0.205 132 L C 1.664 178.528 176.870 -0.010 0.000 1.073 132 L CA 1.618 56.449 54.840 -0.014 0.000 0.745 132 L CB -0.671 41.322 42.059 -0.110 0.000 0.900 132 L HN 0.339 nan 8.230 nan 0.000 0.435 133 W N -1.522 119.709 121.300 -0.115 0.000 2.658 133 W HA 0.130 4.790 4.660 0.001 0.000 0.263 133 W C 0.250 176.507 176.519 -0.436 0.000 1.274 133 W CA -0.017 57.199 57.345 -0.216 0.000 1.343 133 W CB -0.059 29.153 29.460 -0.413 0.000 1.106 133 W HN -0.100 nan 8.180 nan 0.000 0.615 134 F N 0.215 120.281 119.950 0.193 0.000 2.576 134 F HA 0.360 4.888 4.527 0.001 0.000 0.313 134 F C 0.372 176.210 175.800 0.063 0.000 1.078 134 F CA -1.749 56.327 58.000 0.126 0.000 0.921 134 F CB 1.200 40.281 39.000 0.135 0.000 1.232 134 F HN -0.534 nan 8.300 nan 0.000 0.459 135 K N 2.850 123.391 120.400 0.234 0.000 2.237 135 K HA 0.218 4.541 4.320 0.005 0.000 0.270 135 K C -1.938 174.748 176.600 0.143 0.000 1.015 135 K CA -1.379 54.990 56.287 0.136 0.000 0.949 135 K CB 0.641 33.195 32.500 0.090 0.000 0.976 135 K HN 0.223 nan 8.250 nan 0.000 0.472 136 P HA -0.211 nan 4.420 nan 0.000 0.220 136 P C 0.810 178.140 177.300 0.050 0.000 1.148 136 P CA 1.110 64.250 63.100 0.067 0.000 0.803 136 P CB 0.133 31.860 31.700 0.044 0.000 0.782 137 E N 0.639 120.870 120.200 0.052 0.000 2.482 137 E HA -0.150 4.203 4.350 0.005 0.000 0.196 137 E C 1.026 177.657 176.600 0.051 0.000 1.047 137 E CA 0.883 57.308 56.400 0.042 0.000 0.869 137 E CB -0.576 29.146 29.700 0.036 0.000 0.836 137 E HN 0.359 nan 8.360 nan 0.000 0.520 138 E N 0.445 120.696 120.200 0.086 0.000 2.489 138 E HA 0.142 4.495 4.350 0.005 0.000 0.193 138 E C 0.094 176.691 176.600 -0.005 0.000 1.057 138 E CA -0.139 56.324 56.400 0.105 0.000 0.866 138 E CB 0.391 30.261 29.700 0.283 0.000 0.916 138 E HN 0.180 nan 8.360 nan 0.000 0.500 139 L N 2.424 123.625 121.223 -0.036 0.000 2.260 139 L HA 0.249 4.592 4.340 0.005 0.000 0.289 139 L C -0.231 176.615 176.870 -0.042 0.000 1.057 139 L CA -0.266 54.511 54.840 -0.105 0.000 0.811 139 L CB 1.190 43.195 42.059 -0.090 0.000 1.184 139 L HN -0.138 nan 8.230 nan 0.000 0.429 140 V N 2.918 122.818 119.914 -0.023 0.000 2.407 140 V HA 0.248 4.371 4.120 0.005 0.000 0.278 140 V C 0.273 176.434 176.094 0.111 0.000 1.037 140 V CA -0.775 61.565 62.300 0.065 0.000 0.900 140 V CB 1.984 33.870 31.823 0.105 0.000 0.983 140 V HN 0.597 nan 8.190 nan 0.000 0.459 141 D N 3.985 124.441 120.400 0.095 0.000 2.280 141 D HA 0.482 5.125 4.640 0.005 0.000 0.243 141 D C -1.053 175.351 176.300 0.174 0.000 1.129 141 D CA 0.145 54.179 54.000 0.057 0.000 0.848 141 D CB 1.303 42.110 40.800 0.012 0.000 1.107 141 D HN 0.636 nan 8.370 nan 0.000 0.471 142 Y N 0.019 120.300 120.300 -0.031 0.000 2.677 142 Y HA 0.387 4.938 4.550 0.002 0.000 0.334 142 Y C -1.410 174.479 175.900 -0.019 0.000 1.196 142 Y CA -1.324 56.763 58.100 -0.021 0.000 1.059 142 Y CB 1.089 39.541 38.460 -0.012 0.000 1.315 142 Y HN -0.037 nan 8.280 nan 0.000 0.455 143 K N 2.067 122.499 120.400 0.052 0.000 2.265 143 K HA 0.444 4.767 4.320 0.005 0.000 0.267 143 K C -0.351 176.325 176.600 0.128 0.000 0.994 143 K CA -0.576 55.689 56.287 -0.036 0.000 0.860 143 K CB 1.514 33.988 32.500 -0.043 0.000 1.099 143 K HN 0.859 nan 8.250 nan 0.000 0.448 144 S N 2.902 118.672 115.700 0.116 0.000 2.549 144 S HA -0.049 4.424 4.470 0.005 0.000 0.286 144 S C 1.728 176.468 174.600 0.233 0.000 1.314 144 S CA -0.465 57.880 58.200 0.243 0.000 1.062 144 S CB 0.030 63.388 63.200 0.263 0.000 0.865 144 S HN 0.825 nan 8.310 nan 0.000 0.498 145 C N 3.775 123.205 119.300 0.217 0.000 2.410 145 C HA 0.127 4.590 4.460 0.005 0.000 0.281 145 C C 2.125 177.260 174.990 0.242 0.000 1.318 145 C CA 0.535 59.670 59.018 0.196 0.000 1.776 145 C CB -2.054 25.782 27.740 0.159 0.000 1.942 145 C HN 0.901 nan 8.230 nan 0.000 0.508 146 A N -0.834 122.140 122.820 0.257 0.000 2.379 146 A HA 0.190 4.513 4.320 0.005 0.000 0.236 146 A C 1.655 179.400 177.584 0.269 0.000 1.272 146 A CA 0.593 52.816 52.037 0.311 0.000 0.886 146 A CB -1.109 18.027 19.000 0.227 0.000 0.962 146 A HN 0.792 nan 8.150 nan 0.000 0.504 147 H N 0.795 119.964 119.070 0.166 0.000 2.353 147 H HA -0.153 4.407 4.556 0.007 0.000 0.298 147 H C 0.892 176.285 175.328 0.107 0.000 1.103 147 H CA 2.284 58.434 56.048 0.171 0.000 1.293 147 H CB 0.195 30.043 29.762 0.142 0.000 1.372 147 H HN 0.369 nan 8.280 nan 0.000 0.501 148 D N -1.101 119.308 120.400 0.016 0.000 2.363 148 D HA -0.086 4.557 4.640 0.005 0.000 0.220 148 D C 1.000 176.971 176.300 -0.549 0.000 0.994 148 D CA 0.515 54.365 54.000 -0.250 0.000 0.890 148 D CB -0.295 40.318 40.800 -0.312 0.000 0.906 148 D HN 0.596 nan 8.370 nan 0.000 0.530 149 W N -0.283 121.000 121.300 -0.028 0.000 3.114 149 W HA 0.102 4.766 4.660 0.005 0.000 0.279 149 W C 1.861 178.289 176.519 -0.152 0.000 1.277 149 W CA -0.143 57.163 57.345 -0.065 0.000 1.630 149 W CB 0.281 29.717 29.460 -0.040 0.000 1.087 149 W HN -0.214 nan 8.180 nan 0.000 0.637 150 V N -1.358 118.492 119.914 -0.108 0.000 2.825 150 V HA 0.019 4.142 4.120 0.005 0.000 0.246 150 V C -0.422 175.245 176.094 -0.711 0.000 1.068 150 V CA 0.865 62.919 62.300 -0.410 0.000 1.088 150 V CB -0.443 31.081 31.823 -0.497 0.000 0.733 150 V HN -0.117 nan 8.190 nan 0.000 0.468 151 Y N 0.623 120.766 120.300 -0.262 0.000 2.425 151 Y HA 0.492 5.046 4.550 0.008 0.000 0.344 151 Y C 0.493 176.284 175.900 -0.181 0.000 0.969 151 Y CA -1.752 56.205 58.100 -0.239 0.000 1.052 151 Y CB 1.184 39.421 38.460 -0.372 0.000 1.215 151 Y HN 0.227 nan 8.280 nan 0.000 0.451 152 E N 0.000 120.226 120.200 0.044 0.000 2.725 152 E HA 0.000 4.353 4.350 0.005 0.000 0.291 152 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 152 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440