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 1o0o_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.507 32.500 0.011 0.000 1.064 2 E N 2.200 122.408 120.200 0.014 0.000 2.415 2 E HA 0.041 4.392 4.350 0.002 0.000 0.260 2 E C 0.086 176.697 176.600 0.018 0.000 1.016 2 E CA 0.112 56.522 56.400 0.016 0.000 0.924 2 E CB 0.602 30.311 29.700 0.016 0.000 0.961 2 E HN 0.421 nan 8.360 nan 0.000 0.459 3 T N 1.404 115.968 114.554 0.018 0.000 2.766 3 T HA 0.288 4.639 4.350 0.002 0.000 0.295 3 T C 1.264 175.974 174.700 0.018 0.000 1.024 3 T CA -0.186 61.923 62.100 0.015 0.000 1.018 3 T CB 1.521 70.396 68.868 0.012 0.000 1.002 3 T HN 0.485 nan 8.240 nan 0.000 0.532 4 A N 1.214 124.037 122.820 0.006 0.000 1.933 4 A HA 0.161 4.482 4.320 0.002 0.000 0.218 4 A C 2.669 180.258 177.584 0.009 0.000 1.175 4 A CA 1.854 53.886 52.037 -0.009 0.000 0.628 4 A CB -1.563 17.407 19.000 -0.051 0.000 0.814 4 A HN 1.253 nan 8.150 nan 0.000 0.444 5 A N -0.132 122.687 122.820 -0.001 0.000 1.902 5 A HA 0.150 4.471 4.320 0.002 0.000 0.217 5 A C 2.512 180.154 177.584 0.096 0.000 1.181 5 A CA 2.130 54.178 52.037 0.017 0.000 0.623 5 A CB -1.022 17.968 19.000 -0.017 0.000 0.818 5 A HN 1.065 nan 8.150 nan 0.000 0.443 6 A N -0.294 122.564 122.820 0.063 0.000 1.902 6 A HA -0.166 4.155 4.320 0.002 0.000 0.217 6 A C 2.138 179.763 177.584 0.069 0.000 1.181 6 A CA 1.997 54.072 52.037 0.064 0.000 0.623 6 A CB -0.454 18.569 19.000 0.037 0.000 0.818 6 A HN 0.558 nan 8.150 nan 0.000 0.443 7 K N -1.498 118.939 120.400 0.062 0.000 2.097 7 K HA -0.164 4.158 4.320 0.002 0.000 0.206 7 K C 1.785 178.415 176.600 0.050 0.000 1.049 7 K CA 1.606 57.916 56.287 0.039 0.000 0.933 7 K CB -0.329 32.194 32.500 0.037 0.000 0.717 7 K HN 0.416 nan 8.250 nan 0.000 0.442 8 F N 2.262 122.213 119.950 0.001 0.000 2.102 8 F HA -0.165 4.362 4.527 0.001 0.000 0.298 8 F C 1.792 177.636 175.800 0.074 0.000 1.105 8 F CA 1.773 59.823 58.000 0.084 0.000 1.239 8 F CB -0.108 38.932 39.000 0.066 0.000 0.991 8 F HN 0.117 nan 8.300 nan 0.000 0.474 9 E N -0.052 120.283 120.200 0.226 0.000 2.085 9 E HA -0.292 4.059 4.350 0.002 0.000 0.194 9 E C 2.329 178.926 176.600 -0.005 0.000 0.994 9 E CA 1.429 57.902 56.400 0.121 0.000 0.801 9 E CB -0.321 29.469 29.700 0.149 0.000 0.743 9 E HN 0.425 nan 8.360 nan 0.000 0.453 10 R N 0.927 121.411 120.500 -0.027 0.000 2.075 10 R HA -0.143 4.198 4.340 0.002 0.000 0.232 10 R C 2.161 178.391 176.300 -0.116 0.000 1.126 10 R CA 1.429 57.503 56.100 -0.044 0.000 0.963 10 R CB 0.086 30.364 30.300 -0.036 0.000 0.858 10 R HN 0.183 nan 8.270 nan 0.000 0.435 11 Q N -1.338 118.267 119.800 -0.326 0.000 2.187 11 Q HA -0.087 4.254 4.340 0.002 0.000 0.199 11 Q C 0.933 176.326 176.000 -1.012 0.000 0.957 11 Q CA 0.897 56.291 55.803 -0.683 0.000 0.857 11 Q CB 0.396 28.537 28.738 -0.995 0.000 0.929 11 Q HN 0.601 nan 8.270 nan 0.000 0.453 12 H N -2.181 116.586 119.070 -0.504 0.000 3.440 12 H HA 0.249 4.806 4.556 0.002 0.000 0.259 12 H C 0.105 175.276 175.328 -0.261 0.000 1.120 12 H CA -0.035 55.630 56.048 -0.637 0.000 1.191 12 H CB 0.912 30.059 29.762 -1.025 0.000 1.537 12 H HN 0.080 nan 8.280 nan 0.000 0.547 13 M N 1.509 121.114 119.600 0.008 0.000 2.157 13 M HA 0.206 4.688 4.480 0.002 0.000 0.354 13 M C -0.521 175.879 176.300 0.167 0.000 1.170 13 M CA -0.206 55.159 55.300 0.108 0.000 1.060 13 M CB 1.315 33.989 32.600 0.124 0.000 1.615 13 M HN 0.011 nan 8.290 nan 0.000 0.460 14 D N 0.947 121.448 120.400 0.169 0.000 2.621 14 D HA 0.297 4.939 4.640 0.002 0.000 0.274 14 D C 0.136 176.593 176.300 0.261 0.000 1.215 14 D CA -0.005 54.115 54.000 0.199 0.000 0.810 14 D CB 0.731 41.682 40.800 0.252 0.000 1.248 14 D HN 0.418 nan 8.370 nan 0.000 0.517 15 S N -0.551 115.248 115.700 0.165 0.000 2.481 15 S HA -0.072 4.400 4.470 0.002 0.000 0.231 15 S C 1.811 176.474 174.600 0.104 0.000 0.996 15 S CA 0.356 58.642 58.200 0.143 0.000 0.942 15 S CB 0.168 63.428 63.200 0.100 0.000 0.768 15 S HN 0.365 nan 8.310 nan 0.000 0.520 16 S N 1.326 117.078 115.700 0.087 0.000 2.453 16 S HA -0.065 4.407 4.470 0.002 0.000 0.231 16 S C 2.150 176.750 174.600 -0.001 0.000 1.005 16 S CA 1.341 59.564 58.200 0.038 0.000 0.949 16 S CB -0.289 62.928 63.200 0.029 0.000 0.774 16 S HN 0.857 nan 8.310 nan 0.000 0.510 17 T N -2.044 112.488 114.554 -0.038 0.000 3.022 17 T HA 0.220 4.571 4.350 0.002 0.000 0.250 17 T C 0.940 175.526 174.700 -0.190 0.000 1.060 17 T CA 0.689 62.704 62.100 -0.141 0.000 1.013 17 T CB -0.152 68.575 68.868 -0.236 0.000 0.982 17 T HN 0.121 nan 8.240 nan 0.000 0.508 18 S N 0.553 116.165 115.700 -0.148 0.000 3.011 18 S HA -0.117 4.354 4.470 0.002 0.000 0.278 18 S C 0.671 175.153 174.600 -0.197 0.000 1.300 18 S CA 1.091 59.226 58.200 -0.109 0.000 1.248 18 S CB -2.140 61.018 63.200 -0.069 0.000 1.517 18 S HN 2.321 nan 8.310 nan 0.000 0.685 19 A N -1.570 120.980 122.820 -0.450 0.000 2.203 19 A HA 0.405 4.726 4.320 0.002 0.000 0.335 19 A C 0.381 177.775 177.584 -0.316 0.000 1.146 19 A CA 0.684 52.415 52.037 -0.510 0.000 0.628 19 A CB -1.398 17.468 19.000 -0.225 0.000 1.787 19 A HN 2.124 nan 8.150 nan 0.000 0.321 20 A N 1.523 124.130 122.820 -0.356 0.000 2.504 20 A HA 0.617 4.939 4.320 0.002 0.000 0.263 20 A C 0.522 177.970 177.584 -0.227 0.000 0.885 20 A CA 0.832 52.739 52.037 -0.218 0.000 1.086 20 A CB -0.363 18.546 19.000 -0.152 0.000 1.203 20 A HN 1.871 nan 8.150 nan 0.000 0.496 21 S N 2.470 117.937 115.700 -0.388 0.000 2.737 21 S HA 0.234 4.705 4.470 0.002 0.000 0.315 21 S C 1.064 175.595 174.600 -0.115 0.000 1.236 21 S CA 0.665 58.613 58.200 -0.420 0.000 1.093 21 S CB 0.111 62.827 63.200 -0.806 0.000 0.832 21 S HN 1.027 nan 8.310 nan 0.000 0.507 22 S N 3.003 118.712 115.700 0.015 0.000 2.617 22 S HA 0.167 4.638 4.470 0.002 0.000 0.259 22 S C 1.550 176.193 174.600 0.072 0.000 1.301 22 S CA -0.223 57.999 58.200 0.036 0.000 0.984 22 S CB 0.589 63.815 63.200 0.043 0.000 0.954 22 S HN 0.761 nan 8.310 nan 0.000 0.572 23 S N 0.677 116.410 115.700 0.053 0.000 2.469 23 S HA -0.084 4.387 4.470 0.002 0.000 0.238 23 S C 1.001 175.653 174.600 0.087 0.000 0.998 23 S CA 0.748 58.987 58.200 0.065 0.000 0.957 23 S CB -0.710 62.517 63.200 0.044 0.000 0.764 23 S HN 0.748 nan 8.310 nan 0.000 0.514 24 N N 0.079 118.829 118.700 0.083 0.000 2.280 24 N HA 0.148 4.890 4.740 0.002 0.000 0.192 24 N C 0.839 176.396 175.510 0.077 0.000 1.109 24 N CA 0.061 53.154 53.050 0.072 0.000 0.855 24 N CB -0.228 38.282 38.487 0.039 0.000 0.974 24 N HN 0.541 nan 8.380 nan 0.000 0.482 25 Y N 1.489 121.776 120.300 -0.021 0.000 2.081 25 Y HA -0.342 4.209 4.550 0.002 0.000 0.280 25 Y C 2.303 178.157 175.900 -0.076 0.000 1.163 25 Y CA 1.703 59.767 58.100 -0.059 0.000 1.135 25 Y CB -0.478 37.949 38.460 -0.055 0.000 0.970 25 Y HN 0.046 nan 8.280 nan 0.000 0.498 26 c N 0.896 119.516 118.600 0.034 0.000 2.440 26 c HA -0.170 4.401 4.570 0.002 0.000 0.278 26 c C 2.514 176.524 174.090 -0.134 0.000 1.295 26 c CA 1.154 57.429 56.329 -0.091 0.000 1.738 26 c CB -1.390 41.173 42.510 0.089 0.000 1.987 26 c HN 0.648 nan 8.230 nan 0.000 0.492 27 N N 0.845 119.557 118.700 0.021 0.000 2.104 27 N HA -0.161 4.580 4.740 0.002 0.000 0.190 27 N C 1.789 177.273 175.510 -0.044 0.000 1.024 27 N CA 1.470 54.561 53.050 0.068 0.000 0.853 27 N CB -0.500 38.036 38.487 0.082 0.000 1.008 27 N HN 0.683 nan 8.380 nan 0.000 0.424 28 Q N -0.297 119.429 119.800 -0.123 0.000 2.033 28 Q HA 0.080 4.421 4.340 0.002 0.000 0.196 28 Q C 2.108 177.949 176.000 -0.265 0.000 0.970 28 Q CA 0.781 56.485 55.803 -0.165 0.000 0.828 28 Q CB -0.045 28.597 28.738 -0.160 0.000 0.895 28 Q HN 0.265 nan 8.270 nan 0.000 0.440 29 M N 0.163 119.472 119.600 -0.484 0.000 2.080 29 M HA -0.154 4.327 4.480 0.002 0.000 0.260 29 M C 2.172 178.282 176.300 -0.316 0.000 1.068 29 M CA 1.437 56.372 55.300 -0.609 0.000 1.109 29 M CB -0.781 31.034 32.600 -1.307 0.000 1.342 29 M HN 0.307 nan 8.290 nan 0.000 0.405 30 M N -0.188 119.261 119.600 -0.253 0.000 2.149 30 M HA -0.203 4.278 4.480 0.002 0.000 0.261 30 M C 2.087 178.335 176.300 -0.086 0.000 1.064 30 M CA 1.541 56.736 55.300 -0.174 0.000 1.102 30 M CB -1.267 31.046 32.600 -0.479 0.000 1.369 30 M HN 0.309 nan 8.290 nan 0.000 0.408 31 K N 0.444 120.796 120.400 -0.080 0.000 2.007 31 K HA -0.118 4.203 4.320 0.002 0.000 0.206 31 K C 2.148 178.713 176.600 -0.059 0.000 1.047 31 K CA 1.860 58.122 56.287 -0.042 0.000 0.937 31 K CB 0.003 32.483 32.500 -0.034 0.000 0.718 31 K HN 0.344 nan 8.250 nan 0.000 0.438 32 S N 0.648 116.290 115.700 -0.097 0.000 2.383 32 S HA -0.083 4.388 4.470 0.002 0.000 0.229 32 S C 1.653 176.212 174.600 -0.068 0.000 1.030 32 S CA 0.654 58.800 58.200 -0.090 0.000 1.002 32 S CB -0.275 62.848 63.200 -0.128 0.000 0.829 32 S HN 0.247 nan 8.310 nan 0.000 0.467 33 R N 2.066 122.527 120.500 -0.064 0.000 2.325 33 R HA 0.219 4.560 4.340 0.002 0.000 0.214 33 R C 0.486 176.772 176.300 -0.024 0.000 0.961 33 R CA 0.159 56.242 56.100 -0.028 0.000 1.086 33 R CB -1.562 28.757 30.300 0.031 0.000 1.037 33 R HN 0.646 nan 8.270 nan 0.000 0.493 34 N N 0.975 119.663 118.700 -0.021 0.000 2.738 34 N HA -0.183 4.558 4.740 0.002 0.000 0.249 34 N C -0.262 175.247 175.510 -0.002 0.000 1.047 34 N CA 0.396 53.442 53.050 -0.006 0.000 0.707 34 N CB -0.992 37.491 38.487 -0.005 0.000 0.937 34 N HN 0.323 nan 8.380 nan 0.000 0.545 35 L N -0.110 121.112 121.223 -0.002 0.000 2.728 35 L HA 0.167 4.508 4.340 0.002 0.000 0.238 35 L C 1.289 178.196 176.870 0.063 0.000 1.143 35 L CA 0.934 55.773 54.840 -0.002 0.000 0.937 35 L CB 0.404 42.429 42.059 -0.057 0.000 1.225 35 L HN 0.383 nan 8.230 nan 0.000 0.507 36 T N -5.154 109.455 114.554 0.091 0.000 3.516 36 T HA 0.124 4.475 4.350 0.002 0.000 0.300 36 T C 0.939 175.751 174.700 0.186 0.000 0.995 36 T CA -0.455 61.748 62.100 0.172 0.000 0.982 36 T CB 0.513 69.493 68.868 0.188 0.000 1.199 36 T HN 0.053 nan 8.240 nan 0.000 0.481 37 K N 1.703 122.188 120.400 0.142 0.000 2.044 37 K HA -0.062 4.259 4.320 0.002 0.000 0.204 37 K C 1.659 178.399 176.600 0.233 0.000 1.045 37 K CA 1.812 58.181 56.287 0.136 0.000 0.951 37 K CB 0.080 32.624 32.500 0.073 0.000 0.738 37 K HN 0.384 nan 8.250 nan 0.000 0.443 38 D N 0.135 120.636 120.400 0.167 0.000 2.216 38 D HA -0.069 4.572 4.640 0.002 0.000 0.208 38 D C 0.716 176.985 176.300 -0.053 0.000 0.960 38 D CA 0.557 54.619 54.000 0.103 0.000 0.861 38 D CB 0.079 40.895 40.800 0.026 0.000 0.985 38 D HN 0.363 nan 8.370 nan 0.000 0.493 39 R N -1.881 118.614 120.500 -0.007 0.000 2.826 39 R HA 0.533 4.874 4.340 0.002 0.000 0.269 39 R C -1.462 174.891 176.300 0.088 0.000 1.031 39 R CA -0.921 55.050 56.100 -0.213 0.000 0.900 39 R CB 0.342 30.498 30.300 -0.240 0.000 1.318 39 R HN -0.076 nan 8.270 nan 0.000 0.447 40 c N 1.743 120.388 118.600 0.074 0.000 2.227 40 c HA 0.309 4.880 4.570 0.002 0.000 0.333 40 c C 0.333 174.504 174.090 0.135 0.000 1.145 40 c CA -0.387 56.038 56.329 0.159 0.000 1.643 40 c CB -0.540 42.017 42.510 0.077 0.000 2.185 40 c HN 0.639 nan 8.230 nan 0.000 0.497 41 K N 4.728 125.238 120.400 0.183 0.000 2.419 41 K HA 0.031 4.352 4.320 0.002 0.000 0.282 41 K C -1.504 175.217 176.600 0.201 0.000 1.056 41 K CA -0.675 55.690 56.287 0.131 0.000 1.035 41 K CB 0.656 33.199 32.500 0.072 0.000 0.921 41 K HN 0.342 nan 8.250 nan 0.000 0.472 42 P HA -0.227 nan 4.420 nan 0.000 0.215 42 P C -0.263 177.141 177.300 0.174 0.000 1.163 42 P CA 1.123 64.289 63.100 0.110 0.000 0.894 42 P CB 0.075 31.808 31.700 0.055 0.000 0.791 43 V N -4.941 115.049 119.914 0.127 0.000 2.925 43 V HA 0.789 4.910 4.120 0.002 0.000 0.311 43 V C -1.106 175.002 176.094 0.023 0.000 1.104 43 V CA -1.113 61.249 62.300 0.103 0.000 0.954 43 V CB 2.157 34.024 31.823 0.074 0.000 1.022 43 V HN -0.027 nan 8.190 nan 0.000 0.427 44 N N 0.513 119.180 118.700 -0.055 0.000 2.555 44 N HA 0.663 5.404 4.740 0.002 0.000 0.265 44 N C -1.280 174.030 175.510 -0.333 0.000 1.135 44 N CA -0.159 52.767 53.050 -0.207 0.000 0.925 44 N CB 2.665 40.945 38.487 -0.344 0.000 1.662 44 N HN 0.971 nan 8.380 nan 0.000 0.489 45 T N 2.220 116.465 114.554 -0.514 0.000 2.829 45 T HA 0.553 4.904 4.350 0.002 0.000 0.280 45 T C -1.086 173.154 174.700 -0.766 0.000 0.999 45 T CA -0.183 61.532 62.100 -0.642 0.000 0.983 45 T CB 0.324 68.566 68.868 -1.044 0.000 0.968 45 T HN 0.250 nan 8.240 nan 0.000 0.446 46 F N 1.519 121.294 119.950 -0.292 0.000 2.443 46 F HA 0.599 5.127 4.527 0.002 0.000 0.335 46 F C 0.014 175.542 175.800 -0.453 0.000 1.104 46 F CA -0.983 56.848 58.000 -0.281 0.000 1.013 46 F CB 1.487 40.432 39.000 -0.091 0.000 1.136 46 F HN 0.170 nan 8.300 nan 0.000 0.470 47 V N 3.247 123.042 119.914 -0.198 0.000 2.435 47 V HA 0.284 4.405 4.120 0.002 0.000 0.290 47 V C -0.316 175.651 176.094 -0.212 0.000 1.030 47 V CA -0.805 61.375 62.300 -0.200 0.000 0.881 47 V CB 1.241 33.086 31.823 0.037 0.000 0.983 47 V HN 0.651 nan 8.190 nan 0.000 0.445 48 H N 3.419 122.539 119.070 0.084 0.000 2.421 48 H HA 0.501 5.059 4.556 0.002 0.000 0.241 48 H C -0.225 175.134 175.328 0.052 0.000 1.428 48 H CA -0.298 55.783 56.048 0.055 0.000 1.136 48 H CB 0.422 30.189 29.762 0.008 0.000 1.612 48 H HN 0.620 nan 8.280 nan 0.000 0.537 49 E N 0.688 120.972 120.200 0.140 0.000 2.378 49 E HA 0.246 4.597 4.350 0.002 0.000 0.265 49 E C 0.176 176.838 176.600 0.104 0.000 0.932 49 E CA -0.797 55.670 56.400 0.111 0.000 0.795 49 E CB 1.952 31.710 29.700 0.097 0.000 1.296 49 E HN 0.335 nan 8.360 nan 0.000 0.438 50 S N 0.112 115.862 115.700 0.084 0.000 2.573 50 S HA -0.008 4.464 4.470 0.002 0.000 0.277 50 S C 1.181 175.832 174.600 0.084 0.000 1.346 50 S CA -0.478 57.768 58.200 0.076 0.000 1.034 50 S CB 0.497 63.731 63.200 0.058 0.000 0.879 50 S HN 0.518 nan 8.310 nan 0.000 0.528 51 L N 2.610 123.882 121.223 0.082 0.000 2.046 51 L HA 0.043 4.384 4.340 0.002 0.000 0.208 51 L C 2.601 179.508 176.870 0.062 0.000 1.077 51 L CA 2.415 57.307 54.840 0.087 0.000 0.747 51 L CB -1.615 40.491 42.059 0.078 0.000 0.896 51 L HN 0.961 nan 8.230 nan 0.000 0.432 52 A N -0.920 121.928 122.820 0.047 0.000 1.902 52 A HA -0.219 4.102 4.320 0.002 0.000 0.217 52 A C 2.000 179.603 177.584 0.032 0.000 1.181 52 A CA 1.867 53.923 52.037 0.032 0.000 0.623 52 A CB -0.823 18.195 19.000 0.029 0.000 0.818 52 A HN 0.509 nan 8.150 nan 0.000 0.443 53 D N -0.430 119.997 120.400 0.046 0.000 2.117 53 D HA -0.090 4.552 4.640 0.002 0.000 0.197 53 D C 2.023 178.352 176.300 0.049 0.000 0.987 53 D CA 1.368 55.398 54.000 0.050 0.000 0.829 53 D CB -0.281 40.556 40.800 0.061 0.000 0.961 53 D HN 0.221 nan 8.370 nan 0.000 0.460 54 V N 0.585 120.538 119.914 0.065 0.000 2.379 54 V HA -0.201 3.920 4.120 0.002 0.000 0.245 54 V C 2.342 178.429 176.094 -0.010 0.000 1.044 54 V CA 1.377 63.719 62.300 0.071 0.000 1.036 54 V CB -0.486 31.438 31.823 0.168 0.000 0.664 54 V HN 0.187 nan 8.190 nan 0.000 0.453 55 Q N 0.022 119.807 119.800 -0.024 0.000 2.170 55 Q HA -0.146 4.196 4.340 0.002 0.000 0.203 55 Q C 2.339 178.287 176.000 -0.087 0.000 0.976 55 Q CA 1.588 57.339 55.803 -0.086 0.000 0.858 55 Q CB -0.380 28.326 28.738 -0.054 0.000 0.907 55 Q HN 0.678 nan 8.270 nan 0.000 0.433 56 A N 0.270 123.066 122.820 -0.040 0.000 2.067 56 A HA -0.095 4.226 4.320 0.002 0.000 0.219 56 A C 2.212 179.764 177.584 -0.054 0.000 1.158 56 A CA 0.842 52.862 52.037 -0.028 0.000 0.661 56 A CB -0.374 18.633 19.000 0.012 0.000 0.801 56 A HN 0.211 nan 8.150 nan 0.000 0.452 57 V N -0.827 119.045 119.914 -0.070 0.000 2.568 57 V HA -0.313 3.808 4.120 0.002 0.000 0.253 57 V C 2.336 178.324 176.094 -0.176 0.000 1.072 57 V CA 1.801 64.047 62.300 -0.091 0.000 1.084 57 V CB -1.223 30.562 31.823 -0.063 0.000 0.676 57 V HN 0.712 nan 8.190 nan 0.000 0.469 58 c N 0.739 119.167 118.600 -0.285 0.000 2.430 58 c HA -0.049 4.523 4.570 0.002 0.000 0.288 58 c C 2.620 176.363 174.090 -0.578 0.000 1.448 58 c CA 1.174 57.149 56.329 -0.590 0.000 1.784 58 c CB -1.495 40.732 42.510 -0.472 0.000 1.776 58 c HN 0.746 nan 8.230 nan 0.000 0.547 59 S N -1.417 114.139 115.700 -0.241 0.000 2.578 59 S HA 0.193 4.664 4.470 0.002 0.000 0.231 59 S C 0.459 175.071 174.600 0.019 0.000 0.994 59 S CA -0.334 57.808 58.200 -0.097 0.000 0.956 59 S CB 0.025 63.211 63.200 -0.025 0.000 0.870 59 S HN 0.711 nan 8.310 nan 0.000 0.494 60 Q N 1.322 121.115 119.800 -0.011 0.000 2.963 60 Q HA 0.382 4.723 4.340 0.002 0.000 0.196 60 Q C -0.384 175.590 176.000 -0.044 0.000 1.137 60 Q CA -0.802 54.952 55.803 -0.082 0.000 0.567 60 Q CB 0.270 28.779 28.738 -0.380 0.000 4.889 60 Q HN 0.254 nan 8.270 nan 0.000 0.337 61 K N 2.223 122.392 120.400 -0.386 0.000 2.338 61 K HA 0.033 4.355 4.320 0.002 0.000 0.290 61 K C -0.553 176.019 176.600 -0.047 0.000 1.069 61 K CA 0.095 56.300 56.287 -0.135 0.000 0.941 61 K CB 0.026 32.392 32.500 -0.222 0.000 1.023 61 K HN 0.389 nan 8.250 nan 0.000 0.477 62 N N 3.778 122.473 118.700 -0.008 0.000 2.475 62 N HA 0.075 4.816 4.740 0.002 0.000 0.267 62 N C -0.696 174.676 175.510 -0.231 0.000 1.169 62 N CA -0.445 52.448 53.050 -0.262 0.000 0.947 62 N CB 0.662 39.068 38.487 -0.135 0.000 1.061 62 N HN 0.335 nan 8.380 nan 0.000 0.466 63 V N 0.594 120.323 119.914 -0.309 0.000 3.078 63 V HA 0.790 4.912 4.120 0.002 0.000 0.311 63 V C -0.047 175.922 176.094 -0.208 0.000 1.138 63 V CA -1.228 60.951 62.300 -0.202 0.000 1.007 63 V CB 1.048 32.774 31.823 -0.162 0.000 1.045 63 V HN 0.688 nan 8.190 nan 0.000 0.432 64 A N 1.188 123.925 122.820 -0.138 0.000 2.462 64 A HA 0.505 4.826 4.320 0.002 0.000 0.243 64 A C 0.467 177.982 177.584 -0.114 0.000 1.076 64 A CA -0.004 51.964 52.037 -0.115 0.000 0.773 64 A CB -0.292 18.661 19.000 -0.079 0.000 1.010 64 A HN 1.200 nan 8.150 nan 0.000 0.493 65 c N 1.855 120.393 118.600 -0.103 0.000 2.604 65 c HA 0.211 4.782 4.570 0.002 0.000 0.396 65 c C 2.009 176.059 174.090 -0.066 0.000 1.282 65 c CA -0.522 55.754 56.329 -0.088 0.000 2.292 65 c CB 0.421 42.888 42.510 -0.072 0.000 2.633 65 c HN 1.043 nan 8.230 nan 0.000 0.620 66 K N 1.692 122.056 120.400 -0.060 0.000 2.103 66 K HA -0.176 4.146 4.320 0.002 0.000 0.207 66 K C 1.441 178.017 176.600 -0.040 0.000 1.048 66 K CA 1.943 58.203 56.287 -0.044 0.000 0.930 66 K CB -0.181 32.298 32.500 -0.035 0.000 0.716 66 K HN 0.780 nan 8.250 nan 0.000 0.444 67 N N -0.390 118.283 118.700 -0.045 0.000 2.461 67 N HA -0.017 4.724 4.740 0.002 0.000 0.188 67 N C 0.986 176.475 175.510 -0.035 0.000 1.134 67 N CA 1.050 54.076 53.050 -0.040 0.000 0.878 67 N CB 0.493 38.950 38.487 -0.050 0.000 0.972 67 N HN 0.270 nan 8.380 nan 0.000 0.456 68 G N -1.321 107.457 108.800 -0.038 0.000 2.213 68 G HA2 -0.273 3.688 3.960 0.002 0.000 0.236 68 G HA3 -0.273 3.688 3.960 0.002 0.000 0.236 68 G C -0.077 174.803 174.900 -0.034 0.000 0.991 68 G CA -0.008 45.072 45.100 -0.034 0.000 0.629 68 G HN 0.379 nan 8.290 nan 0.000 0.517 69 Q N 0.424 120.204 119.800 -0.033 0.000 2.492 69 Q HA 0.409 4.750 4.340 0.002 0.000 0.238 69 Q C 1.700 177.674 176.000 -0.043 0.000 1.045 69 Q CA 1.095 56.883 55.803 -0.025 0.000 0.934 69 Q CB 0.703 29.434 28.738 -0.011 0.000 1.276 69 Q HN 0.649 nan 8.270 nan 0.000 0.521 70 T N -2.788 111.744 114.554 -0.036 0.000 3.069 70 T HA 0.017 4.369 4.350 0.002 0.000 0.252 70 T C 0.578 175.214 174.700 -0.106 0.000 1.053 70 T CA -0.125 61.935 62.100 -0.067 0.000 0.964 70 T CB -0.010 68.835 68.868 -0.039 0.000 1.005 70 T HN 0.537 nan 8.240 nan 0.000 0.532 71 N N 0.908 119.577 118.700 -0.053 0.000 2.455 71 N HA 0.161 4.902 4.740 0.002 0.000 0.258 71 N C -0.513 174.925 175.510 -0.121 0.000 1.158 71 N CA -0.442 52.618 53.050 0.016 0.000 0.893 71 N CB -0.829 37.770 38.487 0.187 0.000 1.173 71 N HN 0.290 nan 8.380 nan 0.000 0.503 72 c N 0.482 118.846 118.600 -0.392 0.000 2.397 72 c HA 0.603 5.174 4.570 0.002 0.000 0.343 72 c C -0.731 172.886 174.090 -0.788 0.000 1.188 72 c CA -0.451 55.656 56.329 -0.370 0.000 1.992 72 c CB -0.086 42.295 42.510 -0.216 0.000 2.358 72 c HN 0.445 nan 8.230 nan 0.000 0.518 73 Y N 0.701 120.926 120.300 -0.126 0.000 2.433 73 Y HA 0.464 5.016 4.550 0.002 0.000 0.337 73 Y C -0.096 175.695 175.900 -0.181 0.000 1.026 73 Y CA -0.437 57.578 58.100 -0.141 0.000 1.037 73 Y CB 1.132 39.515 38.460 -0.129 0.000 1.245 73 Y HN 0.617 nan 8.280 nan 0.000 0.443 74 Q N 2.252 121.992 119.800 -0.101 0.000 2.271 74 Q HA 0.505 4.847 4.340 0.002 0.000 0.258 74 Q C -0.496 175.378 176.000 -0.209 0.000 0.936 74 Q CA -0.834 54.884 55.803 -0.141 0.000 0.909 74 Q CB 1.231 29.874 28.738 -0.158 0.000 1.253 74 Q HN 0.793 nan 8.270 nan 0.000 0.440 75 S N 3.133 118.775 115.700 -0.097 0.000 2.549 75 S HA 0.056 4.527 4.470 0.002 0.000 0.283 75 S C 0.337 174.935 174.600 -0.002 0.000 1.320 75 S CA -0.328 57.834 58.200 -0.064 0.000 1.058 75 S CB 0.370 63.606 63.200 0.060 0.000 0.882 75 S HN 0.671 nan 8.310 nan 0.000 0.498 76 Y N 2.402 122.774 120.300 0.120 0.000 2.242 76 Y HA 0.050 4.601 4.550 0.001 0.000 0.291 76 Y C 1.707 177.743 175.900 0.226 0.000 1.137 76 Y CA 0.618 58.781 58.100 0.105 0.000 1.181 76 Y CB -0.554 37.945 38.460 0.064 0.000 0.989 76 Y HN 0.576 nan 8.280 nan 0.000 0.527 77 S N -0.313 115.592 115.700 0.342 0.000 2.617 77 S HA 0.330 4.801 4.470 0.002 0.000 0.283 77 S C 0.269 174.930 174.600 0.101 0.000 1.189 77 S CA -0.700 57.637 58.200 0.228 0.000 1.036 77 S CB 1.125 64.409 63.200 0.140 0.000 1.014 77 S HN 0.321 nan 8.310 nan 0.000 0.522 78 T N 0.301 114.780 114.554 -0.126 0.000 2.899 78 T HA 0.601 4.952 4.350 0.002 0.000 0.295 78 T C -0.218 174.434 174.700 -0.081 0.000 1.033 78 T CA -0.489 61.430 62.100 -0.301 0.000 1.084 78 T CB 0.076 68.746 68.868 -0.329 0.000 0.979 78 T HN 0.483 nan 8.240 nan 0.000 0.532 79 M N 1.708 121.278 119.600 -0.050 0.000 2.518 79 M HA 0.368 4.850 4.480 0.002 0.000 0.300 79 M C 0.049 176.369 176.300 0.033 0.000 1.175 79 M CA -0.901 54.412 55.300 0.021 0.000 0.890 79 M CB 2.641 35.278 32.600 0.061 0.000 1.710 79 M HN 0.763 nan 8.290 nan 0.000 0.453 80 S N 3.478 119.216 115.700 0.064 0.000 2.488 80 S HA 0.570 5.041 4.470 0.002 0.000 0.278 80 S C -0.615 174.049 174.600 0.107 0.000 1.259 80 S CA -0.544 57.719 58.200 0.105 0.000 1.061 80 S CB -0.306 62.980 63.200 0.143 0.000 0.910 80 S HN 0.559 nan 8.310 nan 0.000 0.491 81 I N 1.717 122.337 120.570 0.084 0.000 3.074 81 I HA 0.727 4.898 4.170 0.002 0.000 0.310 81 I C -0.975 175.162 176.117 0.033 0.000 1.153 81 I CA -0.804 60.474 61.300 -0.038 0.000 0.993 81 I CB 2.444 40.430 38.000 -0.023 0.000 1.237 81 I HN 0.345 nan 8.210 nan 0.000 0.443 82 T N 1.678 116.230 114.554 -0.003 0.000 2.881 82 T HA 0.369 4.720 4.350 0.002 0.000 0.291 82 T C -1.201 173.559 174.700 0.101 0.000 0.990 82 T CA -0.444 61.721 62.100 0.109 0.000 0.976 82 T CB 1.219 70.204 68.868 0.195 0.000 0.970 82 T HN 0.516 nan 8.240 nan 0.000 0.438 83 D N 1.812 122.258 120.400 0.077 0.000 2.177 83 D HA 0.399 5.040 4.640 0.002 0.000 0.247 83 D C -0.487 175.881 176.300 0.113 0.000 1.063 83 D CA -0.174 53.858 54.000 0.052 0.000 0.867 83 D CB 1.403 42.229 40.800 0.044 0.000 1.168 83 D HN 0.478 nan 8.370 nan 0.000 0.445 84 c N 2.556 121.211 118.600 0.093 0.000 2.319 84 c HA 0.536 5.107 4.570 0.002 0.000 0.323 84 c C 0.367 174.583 174.090 0.210 0.000 1.277 84 c CA -0.818 55.595 56.329 0.140 0.000 1.517 84 c CB 0.650 43.161 42.510 0.002 0.000 2.206 84 c HN 0.521 nan 8.230 nan 0.000 0.486 85 R N 2.290 122.968 120.500 0.298 0.000 2.513 85 R HA 0.350 4.692 4.340 0.002 0.000 0.301 85 R C -0.351 176.079 176.300 0.217 0.000 0.968 85 R CA -0.284 55.965 56.100 0.248 0.000 0.872 85 R CB 1.121 31.497 30.300 0.127 0.000 1.177 85 R HN 0.912 nan 8.270 nan 0.000 0.444 86 E N 2.856 123.086 120.200 0.050 0.000 2.415 86 E HA -0.012 4.339 4.350 0.002 0.000 0.263 86 E C -0.265 176.239 176.600 -0.160 0.000 0.995 86 E CA -0.024 56.168 56.400 -0.347 0.000 0.915 86 E CB 0.756 30.249 29.700 -0.345 0.000 0.951 86 E HN 0.651 nan 8.360 nan 0.000 0.449 87 T N 1.162 115.610 114.554 -0.175 0.000 2.726 87 T HA 0.208 4.559 4.350 0.002 0.000 0.294 87 T C 1.255 175.913 174.700 -0.071 0.000 1.013 87 T CA -0.294 61.758 62.100 -0.079 0.000 0.996 87 T CB 1.254 70.088 68.868 -0.057 0.000 1.016 87 T HN 0.523 nan 8.240 nan 0.000 0.529 88 G N -0.263 108.514 108.800 -0.039 0.000 2.572 88 G HA2 -0.018 3.943 3.960 0.002 0.000 0.216 88 G HA3 -0.018 3.943 3.960 0.002 0.000 0.216 88 G C 1.413 176.294 174.900 -0.031 0.000 1.133 88 G CA 0.517 45.599 45.100 -0.030 0.000 0.791 88 G HN 0.945 nan 8.290 nan 0.000 0.538 89 S N -0.697 114.983 115.700 -0.034 0.000 2.539 89 S HA 0.311 4.783 4.470 0.002 0.000 0.221 89 S C 0.929 175.507 174.600 -0.037 0.000 0.987 89 S CA 0.199 58.383 58.200 -0.028 0.000 0.929 89 S CB 0.240 63.429 63.200 -0.019 0.000 0.832 89 S HN 0.136 nan 8.310 nan 0.000 0.492 90 S N 2.678 118.340 115.700 -0.064 0.000 2.515 90 S HA 0.230 4.701 4.470 0.002 0.000 0.285 90 S C -0.542 174.035 174.600 -0.039 0.000 1.265 90 S CA -0.117 58.033 58.200 -0.083 0.000 1.079 90 S CB -0.108 62.986 63.200 -0.176 0.000 0.877 90 S HN 0.314 nan 8.310 nan 0.000 0.493 91 K N 4.812 125.204 120.400 -0.013 0.000 2.535 91 K HA 0.128 4.449 4.320 0.002 0.000 0.253 91 K C -0.798 175.838 176.600 0.060 0.000 0.953 91 K CA -0.556 55.747 56.287 0.026 0.000 0.863 91 K CB 1.224 33.732 32.500 0.014 0.000 1.111 91 K HN 0.773 nan 8.250 nan 0.000 0.431 92 Y N 5.363 125.647 120.300 -0.026 0.000 2.805 92 Y HA -0.053 4.498 4.550 0.002 0.000 0.337 92 Y C -0.937 174.959 175.900 -0.007 0.000 1.252 92 Y CA -0.515 57.578 58.100 -0.012 0.000 1.515 92 Y CB 0.654 39.110 38.460 -0.008 0.000 1.305 92 Y HN 0.473 nan 8.280 nan 0.000 0.600 93 P HA 0.033 nan 4.420 nan 0.000 0.255 93 P C -0.958 176.171 177.300 -0.285 0.000 1.301 93 P CA 0.418 62.987 63.100 -0.884 0.000 0.817 93 P CB -0.016 31.166 31.700 -0.862 0.000 1.259 94 N N 0.217 118.837 118.700 -0.135 0.000 3.298 94 N HA 0.100 4.841 4.740 0.002 0.000 0.292 94 N C -0.309 175.191 175.510 -0.016 0.000 1.271 94 N CA -0.118 52.898 53.050 -0.057 0.000 1.184 94 N CB -0.691 37.768 38.487 -0.046 0.000 1.452 94 N HN 0.126 nan 8.380 nan 0.000 0.534 95 c N 1.165 119.779 118.600 0.022 0.000 2.648 95 c HA 0.582 5.153 4.570 0.002 0.000 0.419 95 c C 1.112 175.180 174.090 -0.036 0.000 1.352 95 c CA -0.875 55.452 56.329 -0.004 0.000 1.816 95 c CB -1.274 41.311 42.510 0.125 0.000 2.598 95 c HN 0.595 nan 8.230 nan 0.000 0.598 96 A N 3.313 126.004 122.820 -0.216 0.000 2.365 96 A HA 0.868 5.189 4.320 0.002 0.000 0.318 96 A C -1.336 176.038 177.584 -0.350 0.000 1.091 96 A CA -0.370 51.591 52.037 -0.127 0.000 0.763 96 A CB 0.735 19.693 19.000 -0.070 0.000 1.248 96 A HN 0.804 nan 8.150 nan 0.000 0.442 97 Y N 0.202 120.520 120.300 0.031 0.000 2.545 97 Y HA 0.529 5.081 4.550 0.003 0.000 0.348 97 Y C 0.162 176.090 175.900 0.048 0.000 1.002 97 Y CA -0.725 57.400 58.100 0.042 0.000 1.039 97 Y CB 2.237 40.730 38.460 0.055 0.000 1.271 97 Y HN 0.683 nan 8.280 nan 0.000 0.467 98 K N 1.298 121.822 120.400 0.207 0.000 2.211 98 K HA 0.439 4.760 4.320 0.002 0.000 0.275 98 K C -0.991 175.711 176.600 0.169 0.000 1.024 98 K CA -0.269 56.105 56.287 0.145 0.000 0.887 98 K CB 0.728 33.286 32.500 0.097 0.000 1.084 98 K HN 0.713 nan 8.250 nan 0.000 0.463 99 T N 3.133 117.776 114.554 0.150 0.000 2.767 99 T HA 0.233 4.585 4.350 0.002 0.000 0.288 99 T C -0.810 173.953 174.700 0.105 0.000 0.963 99 T CA -0.238 61.957 62.100 0.158 0.000 1.019 99 T CB 1.194 70.169 68.868 0.178 0.000 0.923 99 T HN 0.513 nan 8.240 nan 0.000 0.468 100 T N 3.738 118.350 114.554 0.097 0.000 2.906 100 T HA 0.323 4.675 4.350 0.002 0.000 0.302 100 T C -0.353 174.376 174.700 0.049 0.000 1.002 100 T CA -0.750 61.388 62.100 0.062 0.000 0.988 100 T CB 1.614 70.518 68.868 0.060 0.000 0.972 100 T HN 0.477 nan 8.240 nan 0.000 0.447 101 Q N 2.410 122.224 119.800 0.023 0.000 2.340 101 Q HA 0.723 5.064 4.340 0.002 0.000 0.249 101 Q C -0.722 175.292 176.000 0.024 0.000 0.957 101 Q CA -0.143 55.669 55.803 0.015 0.000 0.882 101 Q CB 0.769 29.495 28.738 -0.021 0.000 1.235 101 Q HN 0.907 nan 8.270 nan 0.000 0.439 102 A N 3.396 126.236 122.820 0.033 0.000 2.586 102 A HA 0.627 4.948 4.320 0.002 0.000 0.290 102 A C -1.632 175.968 177.584 0.028 0.000 1.086 102 A CA -0.917 51.137 52.037 0.028 0.000 0.665 102 A CB 1.415 20.436 19.000 0.034 0.000 1.279 102 A HN 0.778 nan 8.150 nan 0.000 0.423 103 N N 1.251 119.957 118.700 0.010 0.000 2.573 103 N HA 0.432 5.174 4.740 0.002 0.000 0.262 103 N C -1.304 174.178 175.510 -0.046 0.000 1.029 103 N CA -0.188 52.855 53.050 -0.011 0.000 0.882 103 N CB 1.524 40.001 38.487 -0.017 0.000 1.204 103 N HN 0.597 nan 8.380 nan 0.000 0.519 104 K N 0.331 120.701 120.400 -0.051 0.000 2.495 104 K HA 0.412 4.733 4.320 0.002 0.000 0.268 104 K C -0.802 175.723 176.600 -0.124 0.000 1.008 104 K CA -0.800 55.438 56.287 -0.082 0.000 0.882 104 K CB 2.002 34.520 32.500 0.031 0.000 1.443 104 K HN 0.345 nan 8.250 nan 0.000 0.447 105 H N 1.647 120.746 119.070 0.048 0.000 2.722 105 H HA 0.189 4.747 4.556 0.003 0.000 0.328 105 H C 0.105 175.445 175.328 0.020 0.000 1.067 105 H CA -0.054 56.012 56.048 0.029 0.000 1.447 105 H CB 0.480 30.247 29.762 0.009 0.000 1.469 105 H HN 0.484 nan 8.280 nan 0.000 0.544 106 I N 0.501 121.136 120.570 0.107 0.000 2.566 106 I HA 0.477 4.648 4.170 0.002 0.000 0.303 106 I C -0.385 175.646 176.117 -0.142 0.000 0.983 106 I CA -0.804 60.494 61.300 -0.003 0.000 1.235 106 I CB 1.245 39.296 38.000 0.085 0.000 1.386 106 I HN 0.332 nan 8.210 nan 0.000 0.494 107 I N 6.117 126.471 120.570 -0.359 0.000 2.410 107 I HA 0.421 4.593 4.170 0.002 0.000 0.286 107 I C -0.387 175.453 176.117 -0.463 0.000 1.009 107 I CA -0.882 60.228 61.300 -0.316 0.000 1.111 107 I CB 1.810 39.668 38.000 -0.235 0.000 1.262 107 I HN 0.552 nan 8.210 nan 0.000 0.443 108 V N 2.772 122.524 119.914 -0.270 0.000 2.864 108 V HA 0.928 5.049 4.120 0.002 0.000 0.314 108 V C 0.040 176.081 176.094 -0.087 0.000 1.073 108 V CA -0.699 61.475 62.300 -0.210 0.000 0.956 108 V CB 1.721 33.435 31.823 -0.182 0.000 1.023 108 V HN 0.725 nan 8.190 nan 0.000 0.435 109 A N 2.202 124.993 122.820 -0.047 0.000 2.309 109 A HA 0.755 5.076 4.320 0.002 0.000 0.298 109 A C -0.095 177.420 177.584 -0.115 0.000 1.165 109 A CA -0.321 51.718 52.037 0.003 0.000 0.821 109 A CB 0.426 19.496 19.000 0.116 0.000 1.102 109 A HN 1.155 nan 8.150 nan 0.000 0.500 110 c N 1.411 119.917 118.600 -0.156 0.000 2.561 110 c HA 0.843 5.414 4.570 0.002 0.000 0.319 110 c C 0.085 173.838 174.090 -0.560 0.000 1.198 110 c CA -0.492 55.497 56.329 -0.567 0.000 1.665 110 c CB 0.939 42.798 42.510 -1.086 0.000 2.258 110 c HN 0.964 nan 8.230 nan 0.000 0.493 111 E N 0.161 120.065 120.200 -0.493 0.000 2.430 111 E HA 0.614 4.966 4.350 0.002 0.000 0.279 111 E C -0.197 176.399 176.600 -0.006 0.000 1.003 111 E CA -0.269 56.069 56.400 -0.104 0.000 0.801 111 E CB 2.320 32.006 29.700 -0.022 0.000 1.313 111 E HN 1.262 nan 8.360 nan 0.000 0.459 112 G N 1.637 110.527 108.800 0.151 0.000 2.660 112 G HA2 -0.178 3.783 3.960 0.002 0.000 0.247 112 G HA3 -0.178 3.783 3.960 0.002 0.000 0.247 112 G C -1.005 173.981 174.900 0.143 0.000 1.328 112 G CA -0.476 44.687 45.100 0.106 0.000 0.884 112 G HN 0.452 nan 8.290 nan 0.000 0.531 113 N N 1.325 120.068 118.700 0.072 0.000 2.558 113 N HA 0.505 5.246 4.740 0.002 0.000 0.285 113 N C -1.726 173.801 175.510 0.030 0.000 1.112 113 N CA -0.812 52.269 53.050 0.053 0.000 0.857 113 N CB 1.237 39.741 38.487 0.029 0.000 1.376 113 N HN 0.765 nan 8.380 nan 0.000 0.526 114 P HA 0.125 nan 4.420 nan 0.000 0.272 114 P C -0.828 176.518 177.300 0.076 0.000 1.230 114 P CA -0.166 62.958 63.100 0.039 0.000 0.788 114 P CB 0.743 32.452 31.700 0.014 0.000 0.949 115 Y N 2.114 122.368 120.300 -0.077 0.000 2.539 115 Y HA 0.336 4.887 4.550 0.002 0.000 0.352 115 Y C 0.197 176.013 175.900 -0.140 0.000 1.004 115 Y CA -0.385 57.653 58.100 -0.104 0.000 1.278 115 Y CB -0.173 38.213 38.460 -0.122 0.000 1.136 115 Y HN 0.241 nan 8.280 nan 0.000 0.528 116 V N 4.072 123.808 119.914 -0.297 0.000 3.102 116 V HA 0.743 4.864 4.120 0.002 0.000 0.312 116 V C -2.952 172.856 176.094 -0.476 0.000 1.135 116 V CA -3.366 58.739 62.300 -0.325 0.000 1.022 116 V CB 1.986 33.692 31.823 -0.195 0.000 1.056 116 V HN 0.474 nan 8.190 nan 0.000 0.436 117 P HA 0.286 nan 4.420 nan 0.000 0.267 117 P C 0.454 177.293 177.300 -0.768 0.000 1.205 117 P CA 0.320 62.910 63.100 -0.851 0.000 0.765 117 P CB 1.003 31.840 31.700 -1.439 0.000 0.828 118 V N -0.257 119.347 119.914 -0.516 0.000 3.485 118 V HA 0.355 4.476 4.120 0.002 0.000 0.280 118 V C 0.077 175.935 176.094 -0.392 0.000 1.495 118 V CA 0.488 62.566 62.300 -0.370 0.000 1.018 118 V CB -0.435 31.135 31.823 -0.422 0.000 0.818 118 V HN 0.458 nan 8.190 nan 0.000 0.436 119 H N -0.320 118.877 119.070 0.211 0.000 2.996 119 H HA 0.484 5.041 4.556 0.002 0.000 0.368 119 H C -1.947 173.548 175.328 0.278 0.000 1.185 119 H CA -0.791 55.436 56.048 0.299 0.000 1.160 119 H CB 2.431 32.272 29.762 0.131 0.000 1.820 119 H HN 0.238 nan 8.280 nan 0.000 0.547 120 F N 1.838 121.862 119.950 0.123 0.000 2.385 120 F HA 0.127 4.655 4.527 0.001 0.000 0.360 120 F C 0.830 176.592 175.800 -0.063 0.000 1.122 120 F CA -0.184 57.731 58.000 -0.142 0.000 1.090 120 F CB 0.713 39.185 39.000 -0.879 0.000 1.150 120 F HN 0.536 nan 8.300 nan 0.000 0.472 121 D N 3.550 123.748 120.400 -0.337 0.000 2.259 121 D HA 0.376 5.017 4.640 0.002 0.000 0.216 121 D C -0.215 176.012 176.300 -0.121 0.000 0.961 121 D CA 1.108 55.013 54.000 -0.157 0.000 0.878 121 D CB 0.507 41.211 40.800 -0.161 0.000 1.009 121 D HN 0.591 nan 8.370 nan 0.000 0.490 122 A N -1.133 121.501 122.820 -0.310 0.000 2.544 122 A HA 0.567 4.888 4.320 0.002 0.000 0.291 122 A C -1.405 176.144 177.584 -0.058 0.000 1.055 122 A CA -0.281 51.725 52.037 -0.052 0.000 0.651 122 A CB 0.723 19.697 19.000 -0.043 0.000 1.296 122 A HN 0.164 nan 8.150 nan 0.000 0.431 123 S N -0.463 115.315 115.700 0.129 0.000 2.526 123 S HA 0.888 5.359 4.470 0.002 0.000 0.293 123 S C -0.218 174.439 174.600 0.094 0.000 1.092 123 S CA 0.031 58.316 58.200 0.141 0.000 0.980 123 S CB 1.084 64.421 63.200 0.229 0.000 1.048 123 S HN 2.311 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.975 119.914 0.102 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.361 62.300 0.102 0.000 1.235 124 V CB 0.000 31.861 31.823 0.064 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556