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 1afu_1_B 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 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 1.821 122.033 120.200 0.020 0.000 2.183 2 E HA 0.590 4.934 4.350 -0.009 0.000 0.271 2 E C 0.336 176.954 176.600 0.031 0.000 0.919 2 E CA -0.217 56.197 56.400 0.024 0.000 0.781 2 E CB 1.317 31.030 29.700 0.022 0.000 1.140 2 E HN 0.777 nan 8.360 nan 0.000 0.402 3 T N 1.126 115.701 114.554 0.035 0.000 2.860 3 T HA 0.295 4.640 4.350 -0.009 0.000 0.299 3 T C 1.293 176.027 174.700 0.056 0.000 1.045 3 T CA -0.063 62.061 62.100 0.040 0.000 1.071 3 T CB 1.489 70.380 68.868 0.038 0.000 0.985 3 T HN 0.549 nan 8.240 nan 0.000 0.537 4 A N 1.591 124.446 122.820 0.059 0.000 1.978 4 A HA 0.125 4.440 4.320 -0.009 0.000 0.220 4 A C 2.576 180.231 177.584 0.119 0.000 1.170 4 A CA 1.725 53.814 52.037 0.086 0.000 0.636 4 A CB -1.407 17.635 19.000 0.069 0.000 0.810 4 A HN 1.207 nan 8.150 nan 0.000 0.448 5 A N -0.431 122.440 122.820 0.086 0.000 1.929 5 A HA 0.278 4.593 4.320 -0.009 0.000 0.216 5 A C 2.432 180.103 177.584 0.145 0.000 1.176 5 A CA 1.701 53.798 52.037 0.099 0.000 0.628 5 A CB -0.774 18.252 19.000 0.043 0.000 0.816 5 A HN 0.968 nan 8.150 nan 0.000 0.444 6 A N -0.190 122.691 122.820 0.102 0.000 1.929 6 A HA -0.064 4.250 4.320 -0.009 0.000 0.216 6 A C 2.084 179.721 177.584 0.089 0.000 1.176 6 A CA 1.753 53.843 52.037 0.087 0.000 0.628 6 A CB -0.370 18.663 19.000 0.055 0.000 0.816 6 A HN 0.523 nan 8.150 nan 0.000 0.444 7 K N -1.295 119.162 120.400 0.095 0.000 2.057 7 K HA -0.153 4.161 4.320 -0.009 0.000 0.207 7 K C 1.751 178.398 176.600 0.079 0.000 1.049 7 K CA 1.614 57.942 56.287 0.068 0.000 0.931 7 K CB -0.344 32.202 32.500 0.076 0.000 0.714 7 K HN 0.387 nan 8.250 nan 0.000 0.440 8 F N 2.193 122.179 119.950 0.059 0.000 2.134 8 F HA -0.169 4.353 4.527 -0.008 0.000 0.299 8 F C 1.819 177.674 175.800 0.092 0.000 1.097 8 F CA 1.742 59.824 58.000 0.136 0.000 1.264 8 F CB -0.007 39.080 39.000 0.145 0.000 1.001 8 F HN 0.133 nan 8.300 nan 0.000 0.479 9 E N -0.139 120.159 120.200 0.163 0.000 2.077 9 E HA -0.258 4.086 4.350 -0.009 0.000 0.193 9 E C 2.325 178.901 176.600 -0.041 0.000 0.989 9 E CA 1.161 57.602 56.400 0.069 0.000 0.800 9 E CB -0.269 29.508 29.700 0.129 0.000 0.746 9 E HN 0.410 nan 8.360 nan 0.000 0.452 10 R N 1.043 121.514 120.500 -0.047 0.000 2.066 10 R HA -0.159 4.175 4.340 -0.009 0.000 0.232 10 R C 2.115 178.332 176.300 -0.138 0.000 1.131 10 R CA 1.600 57.662 56.100 -0.062 0.000 0.955 10 R CB 0.059 30.331 30.300 -0.046 0.000 0.851 10 R HN 0.161 nan 8.270 nan 0.000 0.432 11 Q N -1.498 118.098 119.800 -0.340 0.000 2.331 11 Q HA -0.064 4.271 4.340 -0.009 0.000 0.203 11 Q C 0.931 176.303 176.000 -1.046 0.000 0.944 11 Q CA 0.775 56.177 55.803 -0.669 0.000 0.892 11 Q CB 0.469 28.646 28.738 -0.935 0.000 0.983 11 Q HN 0.580 nan 8.270 nan 0.000 0.482 12 H N -1.976 116.784 119.070 -0.517 0.000 3.440 12 H HA 0.250 4.800 4.556 -0.009 0.000 0.259 12 H C 0.113 175.259 175.328 -0.304 0.000 1.120 12 H CA 0.027 55.681 56.048 -0.658 0.000 1.191 12 H CB 0.899 30.017 29.762 -1.073 0.000 1.537 12 H HN 0.085 nan 8.280 nan 0.000 0.547 13 M N 1.427 120.992 119.600 -0.059 0.000 2.238 13 M HA 0.221 4.696 4.480 -0.009 0.000 0.350 13 M C -0.572 175.802 176.300 0.125 0.000 1.138 13 M CA -0.196 55.134 55.300 0.051 0.000 1.040 13 M CB 1.517 34.155 32.600 0.063 0.000 1.639 13 M HN -0.001 nan 8.290 nan 0.000 0.451 14 D N 0.961 121.442 120.400 0.135 0.000 2.714 14 D HA 0.281 4.915 4.640 -0.009 0.000 0.264 14 D C 0.045 176.469 176.300 0.207 0.000 1.231 14 D CA -0.018 54.077 54.000 0.159 0.000 0.802 14 D CB 0.725 41.645 40.800 0.200 0.000 1.319 14 D HN 0.418 nan 8.370 nan 0.000 0.528 15 S N -0.395 115.384 115.700 0.133 0.000 2.547 15 S HA -0.114 4.350 4.470 -0.009 0.000 0.235 15 S C 2.051 176.708 174.600 0.095 0.000 0.980 15 S CA 0.835 59.106 58.200 0.119 0.000 0.941 15 S CB -0.018 63.233 63.200 0.085 0.000 0.763 15 S HN 0.605 nan 8.310 nan 0.000 0.532 16 S N 2.150 117.901 115.700 0.085 0.000 2.343 16 S HA -0.111 4.353 4.470 -0.009 0.000 0.219 16 S C 1.317 175.928 174.600 0.018 0.000 1.033 16 S CA 1.207 59.434 58.200 0.044 0.000 1.014 16 S CB -1.201 62.018 63.200 0.032 0.000 0.915 16 S HN 0.600 nan 8.310 nan 0.000 0.435 17 T N -0.319 114.236 114.554 0.000 0.000 2.927 17 T HA 0.598 4.942 4.350 -0.009 0.000 0.281 17 T C 1.076 175.675 174.700 -0.169 0.000 0.998 17 T CA -0.210 61.816 62.100 -0.123 0.000 1.019 17 T CB 1.647 70.374 68.868 -0.235 0.000 1.061 17 T HN 0.337 nan 8.240 nan 0.000 0.518 18 S N 0.257 115.842 115.700 -0.193 0.000 2.458 18 S HA 0.529 4.994 4.470 -0.009 0.000 0.223 18 S C 0.854 175.305 174.600 -0.249 0.000 1.019 18 S CA -0.059 58.067 58.200 -0.124 0.000 0.937 18 S CB -0.286 62.873 63.200 -0.069 0.000 0.788 18 S HN 1.271 nan 8.310 nan 0.000 0.511 19 A N 0.614 123.142 122.820 -0.486 0.000 2.529 19 A HA 0.840 5.154 4.320 -0.009 0.000 0.296 19 A C -0.904 176.251 177.584 -0.714 0.000 1.205 19 A CA -0.535 51.203 52.037 -0.499 0.000 0.671 19 A CB 0.183 19.055 19.000 -0.213 0.000 1.301 19 A HN 0.782 nan 8.150 nan 0.000 0.450 20 A N 0.457 122.957 122.820 -0.534 0.000 2.476 20 A HA 0.466 4.780 4.320 -0.009 0.000 0.275 20 A C 0.789 178.160 177.584 -0.355 0.000 1.133 20 A CA 0.530 52.174 52.037 -0.655 0.000 0.797 20 A CB -0.563 18.210 19.000 -0.378 0.000 1.081 20 A HN 1.118 nan 8.150 nan 0.000 0.510 21 S N 1.263 116.796 115.700 -0.277 0.000 2.660 21 S HA 0.213 4.677 4.470 -0.009 0.000 0.228 21 S C 0.604 175.200 174.600 -0.007 0.000 0.966 21 S CA 0.610 58.760 58.200 -0.083 0.000 0.940 21 S CB -0.899 62.290 63.200 -0.019 0.000 0.773 21 S HN 1.556 nan 8.310 nan 0.000 0.535 22 S N -1.617 114.090 115.700 0.012 0.000 2.684 22 S HA 0.141 4.605 4.470 -0.009 0.000 0.268 22 S C 0.272 174.911 174.600 0.065 0.000 0.982 22 S CA -0.481 57.740 58.200 0.035 0.000 0.949 22 S CB 0.105 63.331 63.200 0.042 0.000 1.213 22 S HN -0.081 nan 8.310 nan 0.000 0.468 23 S N 0.552 116.286 115.700 0.055 0.000 2.489 23 S HA 0.124 4.588 4.470 -0.009 0.000 0.228 23 S C 1.233 175.887 174.600 0.090 0.000 0.995 23 S CA 0.461 58.702 58.200 0.067 0.000 0.934 23 S CB -0.669 62.559 63.200 0.046 0.000 0.771 23 S HN 0.610 nan 8.310 nan 0.000 0.522 24 N N 0.194 118.944 118.700 0.083 0.000 2.336 24 N HA 0.082 4.817 4.740 -0.009 0.000 0.189 24 N C 1.005 176.558 175.510 0.073 0.000 1.113 24 N CA -0.031 53.061 53.050 0.070 0.000 0.858 24 N CB 0.063 38.571 38.487 0.035 0.000 0.970 24 N HN 0.431 nan 8.380 nan 0.000 0.471 25 Y N 1.353 121.642 120.300 -0.018 0.000 2.069 25 Y HA -0.373 4.172 4.550 -0.009 0.000 0.278 25 Y C 2.488 178.344 175.900 -0.074 0.000 1.175 25 Y CA 1.785 59.850 58.100 -0.057 0.000 1.134 25 Y CB -0.504 37.924 38.460 -0.053 0.000 0.965 25 Y HN 0.088 nan 8.280 nan 0.000 0.498 26 c N 0.785 119.436 118.600 0.086 0.000 2.429 26 c HA -0.189 4.375 4.570 -0.009 0.000 0.277 26 c C 2.497 176.533 174.090 -0.091 0.000 1.262 26 c CA 1.303 57.620 56.329 -0.020 0.000 1.733 26 c CB -1.376 41.215 42.510 0.134 0.000 2.010 26 c HN 0.648 nan 8.230 nan 0.000 0.483 27 N N 0.671 119.405 118.700 0.056 0.000 2.166 27 N HA -0.169 4.565 4.740 -0.009 0.000 0.186 27 N C 1.820 177.313 175.510 -0.027 0.000 1.019 27 N CA 1.308 54.425 53.050 0.111 0.000 0.856 27 N CB -0.696 37.860 38.487 0.115 0.000 0.993 27 N HN 0.755 nan 8.380 nan 0.000 0.426 28 Q N 0.264 119.989 119.800 -0.125 0.000 1.965 28 Q HA -0.084 4.251 4.340 -0.009 0.000 0.200 28 Q C 1.764 177.596 176.000 -0.279 0.000 0.981 28 Q CA 1.202 56.892 55.803 -0.189 0.000 0.834 28 Q CB -0.061 28.540 28.738 -0.228 0.000 0.900 28 Q HN 0.092 nan 8.270 nan 0.000 0.426 29 M N 0.033 119.327 119.600 -0.509 0.000 2.108 29 M HA -0.151 4.323 4.480 -0.009 0.000 0.261 29 M C 2.223 178.342 176.300 -0.302 0.000 1.066 29 M CA 1.365 56.291 55.300 -0.622 0.000 1.107 29 M CB -0.908 30.912 32.600 -1.300 0.000 1.356 29 M HN 0.393 nan 8.290 nan 0.000 0.406 30 M N -0.323 119.149 119.600 -0.213 0.000 2.159 30 M HA -0.176 4.298 4.480 -0.009 0.000 0.263 30 M C 2.077 178.346 176.300 -0.052 0.000 1.063 30 M CA 1.468 56.691 55.300 -0.127 0.000 1.110 30 M CB -1.204 31.166 32.600 -0.384 0.000 1.374 30 M HN 0.303 nan 8.290 nan 0.000 0.411 31 K N 0.018 120.391 120.400 -0.044 0.000 2.076 31 K HA -0.094 4.221 4.320 -0.009 0.000 0.204 31 K C 2.148 178.728 176.600 -0.033 0.000 1.051 31 K CA 1.605 57.887 56.287 -0.008 0.000 0.949 31 K CB 0.019 32.518 32.500 -0.001 0.000 0.726 31 K HN 0.308 nan 8.250 nan 0.000 0.443 32 S N 0.434 116.089 115.700 -0.076 0.000 2.423 32 S HA -0.044 4.420 4.470 -0.009 0.000 0.231 32 S C 1.572 176.136 174.600 -0.060 0.000 1.014 32 S CA 0.489 58.642 58.200 -0.078 0.000 0.965 32 S CB -0.086 63.041 63.200 -0.121 0.000 0.785 32 S HN 0.230 nan 8.310 nan 0.000 0.495 33 R N 1.523 121.993 120.500 -0.050 0.000 2.334 33 R HA 0.274 4.608 4.340 -0.009 0.000 0.220 33 R C -0.074 176.213 176.300 -0.022 0.000 0.917 33 R CA 0.071 56.158 56.100 -0.022 0.000 1.073 33 R CB -1.128 29.193 30.300 0.034 0.000 1.056 33 R HN 0.474 nan 8.270 nan 0.000 0.506 34 N N 0.373 119.064 118.700 -0.015 0.000 2.780 34 N HA -0.160 4.575 4.740 -0.009 0.000 0.248 34 N C 0.147 175.655 175.510 -0.003 0.000 1.102 34 N CA 0.556 53.604 53.050 -0.004 0.000 0.697 34 N CB -1.547 36.937 38.487 -0.006 0.000 1.028 34 N HN 0.286 nan 8.380 nan 0.000 0.554 35 L N -0.679 120.542 121.223 -0.003 0.000 2.640 35 L HA 0.162 4.496 4.340 -0.009 0.000 0.230 35 L C 1.539 178.441 176.870 0.052 0.000 1.123 35 L CA 1.014 55.850 54.840 -0.007 0.000 0.900 35 L CB 0.205 42.230 42.059 -0.056 0.000 1.146 35 L HN 0.284 nan 8.230 nan 0.000 0.484 36 T N -5.396 109.213 114.554 0.092 0.000 3.200 36 T HA 0.108 4.452 4.350 -0.009 0.000 0.284 36 T C 1.398 176.231 174.700 0.220 0.000 1.009 36 T CA -0.410 61.797 62.100 0.179 0.000 0.907 36 T CB 0.450 69.448 68.868 0.216 0.000 1.120 36 T HN -0.108 nan 8.240 nan 0.000 0.534 37 K N 2.627 123.107 120.400 0.133 0.000 1.967 37 K HA -0.110 4.205 4.320 -0.009 0.000 0.212 37 K C 1.627 178.307 176.600 0.134 0.000 1.044 37 K CA 2.377 58.748 56.287 0.139 0.000 0.942 37 K CB -0.467 32.071 32.500 0.063 0.000 0.726 37 K HN 0.545 nan 8.250 nan 0.000 0.440 38 D N 0.481 120.869 120.400 -0.020 0.000 2.123 38 D HA -0.114 4.521 4.640 -0.009 0.000 0.200 38 D C 1.027 176.992 176.300 -0.557 0.000 0.976 38 D CA 0.928 54.828 54.000 -0.165 0.000 0.831 38 D CB -0.053 40.681 40.800 -0.110 0.000 0.974 38 D HN 0.371 nan 8.370 nan 0.000 0.469 39 R N -1.625 118.614 120.500 -0.435 0.000 2.844 39 R HA 0.591 4.925 4.340 -0.009 0.000 0.264 39 R C -1.309 174.923 176.300 -0.113 0.000 1.077 39 R CA -0.937 54.844 56.100 -0.533 0.000 0.953 39 R CB 0.553 30.676 30.300 -0.295 0.000 1.272 39 R HN -0.061 nan 8.270 nan 0.000 0.447 40 c N 1.494 120.102 118.600 0.013 0.000 2.373 40 c HA 0.314 4.878 4.570 -0.009 0.000 0.354 40 c C 0.401 174.569 174.090 0.131 0.000 1.249 40 c CA -0.419 56.003 56.329 0.154 0.000 1.784 40 c CB -0.127 42.451 42.510 0.114 0.000 2.408 40 c HN 0.664 nan 8.230 nan 0.000 0.542 41 K N 4.584 125.084 120.400 0.167 0.000 2.412 41 K HA 0.089 4.404 4.320 -0.009 0.000 0.284 41 K C -1.595 175.129 176.600 0.208 0.000 1.046 41 K CA -0.765 55.589 56.287 0.111 0.000 0.999 41 K CB 0.739 33.264 32.500 0.042 0.000 0.941 41 K HN 0.356 nan 8.250 nan 0.000 0.474 42 P HA -0.150 nan 4.420 nan 0.000 0.215 42 P C -0.555 176.862 177.300 0.196 0.000 1.157 42 P CA 0.728 63.919 63.100 0.151 0.000 0.868 42 P CB 0.300 32.046 31.700 0.076 0.000 0.788 43 V N -1.327 118.656 119.914 0.114 0.000 2.925 43 V HA 0.553 4.667 4.120 -0.009 0.000 0.311 43 V C -0.685 175.392 176.094 -0.029 0.000 1.104 43 V CA -0.601 61.739 62.300 0.068 0.000 0.954 43 V CB 2.096 33.950 31.823 0.051 0.000 1.022 43 V HN -0.056 nan 8.190 nan 0.000 0.427 44 N N 0.533 119.164 118.700 -0.114 0.000 2.504 44 N HA 0.613 5.347 4.740 -0.009 0.000 0.268 44 N C -1.391 173.891 175.510 -0.380 0.000 1.184 44 N CA -0.286 52.593 53.050 -0.285 0.000 0.875 44 N CB 2.476 40.703 38.487 -0.433 0.000 1.630 44 N HN 0.675 nan 8.380 nan 0.000 0.486 45 T N 2.015 116.229 114.554 -0.566 0.000 2.824 45 T HA 0.548 4.893 4.350 -0.009 0.000 0.282 45 T C -1.145 173.108 174.700 -0.744 0.000 0.993 45 T CA -0.207 61.527 62.100 -0.610 0.000 0.967 45 T CB 0.292 68.617 68.868 -0.906 0.000 0.960 45 T HN 0.243 nan 8.240 nan 0.000 0.441 46 F N 1.668 121.460 119.950 -0.264 0.000 2.469 46 F HA 0.594 5.115 4.527 -0.010 0.000 0.332 46 F C 0.028 175.566 175.800 -0.437 0.000 1.103 46 F CA -0.990 56.847 58.000 -0.271 0.000 0.979 46 F CB 1.517 40.464 39.000 -0.089 0.000 1.137 46 F HN 0.186 nan 8.300 nan 0.000 0.463 47 V N 3.373 123.166 119.914 -0.202 0.000 2.435 47 V HA 0.259 4.373 4.120 -0.009 0.000 0.290 47 V C -0.217 175.715 176.094 -0.269 0.000 1.030 47 V CA -0.814 61.358 62.300 -0.214 0.000 0.881 47 V CB 1.179 33.003 31.823 0.002 0.000 0.983 47 V HN 0.630 nan 8.190 nan 0.000 0.445 48 H N 3.588 122.700 119.070 0.070 0.000 2.452 48 H HA 0.501 5.052 4.556 -0.010 0.000 0.240 48 H C -0.184 175.169 175.328 0.041 0.000 1.498 48 H CA -0.236 55.839 56.048 0.044 0.000 1.142 48 H CB 0.280 30.041 29.762 -0.002 0.000 1.599 48 H HN 0.619 nan 8.280 nan 0.000 0.527 49 E N 0.639 120.906 120.200 0.113 0.000 2.392 49 E HA 0.229 4.574 4.350 -0.009 0.000 0.269 49 E C 0.024 176.676 176.600 0.086 0.000 0.924 49 E CA -0.767 55.689 56.400 0.092 0.000 0.784 49 E CB 2.198 31.944 29.700 0.077 0.000 1.292 49 E HN 0.333 nan 8.360 nan 0.000 0.447 50 S N 0.261 116.003 115.700 0.070 0.000 2.573 50 S HA 0.008 4.473 4.470 -0.009 0.000 0.277 50 S C 1.175 175.817 174.600 0.071 0.000 1.346 50 S CA -0.479 57.759 58.200 0.064 0.000 1.034 50 S CB 0.558 63.787 63.200 0.049 0.000 0.879 50 S HN 0.522 nan 8.310 nan 0.000 0.528 51 L N 2.642 123.908 121.223 0.072 0.000 2.083 51 L HA 0.035 4.370 4.340 -0.009 0.000 0.209 51 L C 2.589 179.494 176.870 0.059 0.000 1.083 51 L CA 2.326 57.215 54.840 0.081 0.000 0.752 51 L CB -1.523 40.582 42.059 0.077 0.000 0.899 51 L HN 0.969 nan 8.230 nan 0.000 0.433 52 A N -0.960 121.886 122.820 0.043 0.000 1.902 52 A HA -0.212 4.102 4.320 -0.009 0.000 0.217 52 A C 1.994 179.592 177.584 0.023 0.000 1.181 52 A CA 1.836 53.890 52.037 0.028 0.000 0.623 52 A CB -0.772 18.243 19.000 0.025 0.000 0.818 52 A HN 0.486 nan 8.150 nan 0.000 0.443 53 D N -0.416 120.004 120.400 0.033 0.000 2.144 53 D HA -0.086 4.548 4.640 -0.009 0.000 0.199 53 D C 2.011 178.326 176.300 0.025 0.000 0.984 53 D CA 1.292 55.310 54.000 0.030 0.000 0.834 53 D CB -0.267 40.558 40.800 0.041 0.000 0.955 53 D HN 0.224 nan 8.370 nan 0.000 0.465 54 V N 0.690 120.631 119.914 0.045 0.000 2.379 54 V HA -0.206 3.908 4.120 -0.009 0.000 0.245 54 V C 2.328 178.415 176.094 -0.011 0.000 1.044 54 V CA 1.418 63.750 62.300 0.053 0.000 1.036 54 V CB -0.473 31.432 31.823 0.138 0.000 0.664 54 V HN 0.200 nan 8.190 nan 0.000 0.453 55 Q N 0.081 119.871 119.800 -0.018 0.000 2.226 55 Q HA -0.119 4.216 4.340 -0.009 0.000 0.204 55 Q C 2.351 178.295 176.000 -0.094 0.000 0.975 55 Q CA 1.468 57.228 55.803 -0.072 0.000 0.866 55 Q CB -0.404 28.309 28.738 -0.042 0.000 0.915 55 Q HN 0.666 nan 8.270 nan 0.000 0.440 56 A N 0.528 123.311 122.820 -0.062 0.000 2.070 56 A HA -0.124 4.191 4.320 -0.009 0.000 0.220 56 A C 2.253 179.762 177.584 -0.125 0.000 1.159 56 A CA 1.007 53.002 52.037 -0.071 0.000 0.656 56 A CB -0.511 18.470 19.000 -0.032 0.000 0.800 56 A HN 0.217 nan 8.150 nan 0.000 0.453 57 V N -0.921 118.915 119.914 -0.130 0.000 2.568 57 V HA -0.310 3.804 4.120 -0.009 0.000 0.253 57 V C 2.337 178.281 176.094 -0.251 0.000 1.072 57 V CA 1.829 64.032 62.300 -0.163 0.000 1.084 57 V CB -1.114 30.647 31.823 -0.103 0.000 0.676 57 V HN 0.721 nan 8.190 nan 0.000 0.469 58 c N -0.321 118.074 118.600 -0.342 0.000 2.449 58 c HA -0.023 4.542 4.570 -0.009 0.000 0.283 58 c C 2.353 176.009 174.090 -0.724 0.000 1.453 58 c CA 0.910 56.843 56.329 -0.660 0.000 1.779 58 c CB -1.263 40.949 42.510 -0.496 0.000 1.779 58 c HN 0.537 nan 8.230 nan 0.000 0.546 59 S N -0.436 115.039 115.700 -0.375 0.000 2.602 59 S HA 0.138 4.602 4.470 -0.009 0.000 0.240 59 S C 0.747 175.241 174.600 -0.175 0.000 0.992 59 S CA -0.123 57.942 58.200 -0.226 0.000 0.971 59 S CB 0.182 63.316 63.200 -0.110 0.000 0.855 59 S HN 0.686 nan 8.310 nan 0.000 0.481 60 Q N 1.149 120.794 119.800 -0.257 0.000 3.071 60 Q HA 0.360 4.694 4.340 -0.009 0.000 0.204 60 Q C 0.015 175.933 176.000 -0.135 0.000 1.165 60 Q CA -0.724 54.790 55.803 -0.480 0.000 0.372 60 Q CB 0.322 28.505 28.738 -0.924 0.000 5.650 60 Q HN 0.023 nan 8.270 nan 0.000 0.309 61 K N 2.710 122.990 120.400 -0.200 0.000 2.338 61 K HA 0.040 4.354 4.320 -0.009 0.000 0.290 61 K C -0.611 176.025 176.600 0.061 0.000 1.069 61 K CA 0.023 56.360 56.287 0.083 0.000 0.941 61 K CB 0.026 32.599 32.500 0.122 0.000 1.023 61 K HN 0.402 nan 8.250 nan 0.000 0.477 62 N N 3.792 122.513 118.700 0.036 0.000 2.497 62 N HA 0.094 4.829 4.740 -0.009 0.000 0.268 62 N C -0.727 174.651 175.510 -0.219 0.000 1.171 62 N CA -0.199 52.685 53.050 -0.278 0.000 0.948 62 N CB 0.805 39.184 38.487 -0.180 0.000 1.069 62 N HN 0.342 nan 8.380 nan 0.000 0.460 63 V N 0.010 119.743 119.914 -0.303 0.000 3.159 63 V HA 0.792 4.906 4.120 -0.009 0.000 0.308 63 V C -0.282 175.698 176.094 -0.189 0.000 1.190 63 V CA -1.224 60.966 62.300 -0.183 0.000 1.037 63 V CB 0.917 32.658 31.823 -0.136 0.000 1.060 63 V HN 0.719 nan 8.190 nan 0.000 0.437 64 A N 0.718 123.465 122.820 -0.123 0.000 2.407 64 A HA 0.616 4.931 4.320 -0.009 0.000 0.248 64 A C 0.406 177.936 177.584 -0.090 0.000 1.082 64 A CA -0.064 51.913 52.037 -0.100 0.000 0.785 64 A CB -0.044 18.915 19.000 -0.067 0.000 1.020 64 A HN 1.223 nan 8.150 nan 0.000 0.489 65 c N 1.149 119.704 118.600 -0.075 0.000 2.500 65 c HA 0.256 4.821 4.570 -0.009 0.000 0.367 65 c C 2.004 176.078 174.090 -0.026 0.000 1.283 65 c CA -0.540 55.762 56.329 -0.044 0.000 2.456 65 c CB 0.522 43.014 42.510 -0.031 0.000 2.457 65 c HN 1.045 nan 8.230 nan 0.000 0.632 66 K N 1.565 121.966 120.400 0.001 0.000 2.147 66 K HA -0.154 4.161 4.320 -0.009 0.000 0.205 66 K C 1.506 178.102 176.600 -0.006 0.000 1.049 66 K CA 1.803 58.093 56.287 0.005 0.000 0.936 66 K CB -0.186 32.334 32.500 0.032 0.000 0.722 66 K HN 0.748 nan 8.250 nan 0.000 0.446 67 N N -0.113 118.576 118.700 -0.017 0.000 2.521 67 N HA -0.034 4.701 4.740 -0.009 0.000 0.188 67 N C 1.007 176.498 175.510 -0.032 0.000 1.146 67 N CA 1.140 54.171 53.050 -0.031 0.000 0.893 67 N CB 0.395 38.847 38.487 -0.058 0.000 0.975 67 N HN 0.281 nan 8.380 nan 0.000 0.451 68 G N -0.956 107.825 108.800 -0.032 0.000 2.194 68 G HA2 -0.287 3.667 3.960 -0.009 0.000 0.236 68 G HA3 -0.287 3.667 3.960 -0.009 0.000 0.236 68 G C -0.134 174.744 174.900 -0.038 0.000 0.987 68 G CA 0.150 45.231 45.100 -0.032 0.000 0.635 68 G HN 0.499 nan 8.290 nan 0.000 0.520 69 Q N 0.088 119.862 119.800 -0.044 0.000 2.471 69 Q HA 0.493 4.827 4.340 -0.009 0.000 0.223 69 Q C 1.263 177.230 176.000 -0.056 0.000 1.045 69 Q CA 0.765 56.542 55.803 -0.044 0.000 0.956 69 Q CB 0.538 29.248 28.738 -0.045 0.000 1.249 69 Q HN 0.494 nan 8.270 nan 0.000 0.549 70 T N -2.487 112.034 114.554 -0.055 0.000 3.266 70 T HA 0.088 4.433 4.350 -0.009 0.000 0.278 70 T C 0.194 174.821 174.700 -0.121 0.000 1.010 70 T CA -0.567 61.480 62.100 -0.088 0.000 0.909 70 T CB -0.214 68.613 68.868 -0.068 0.000 1.122 70 T HN 0.597 nan 8.240 nan 0.000 0.536 71 N N 0.525 119.176 118.700 -0.081 0.000 2.376 71 N HA 0.169 4.903 4.740 -0.009 0.000 0.249 71 N C -0.462 174.969 175.510 -0.131 0.000 1.140 71 N CA -0.427 52.607 53.050 -0.027 0.000 0.870 71 N CB -0.613 37.940 38.487 0.109 0.000 1.124 71 N HN 0.283 nan 8.380 nan 0.000 0.505 72 c N 0.662 119.058 118.600 -0.339 0.000 2.366 72 c HA 0.593 5.158 4.570 -0.009 0.000 0.345 72 c C -0.704 172.993 174.090 -0.655 0.000 1.209 72 c CA -0.360 55.785 56.329 -0.307 0.000 2.050 72 c CB -0.239 42.165 42.510 -0.178 0.000 2.359 72 c HN 0.432 nan 8.230 nan 0.000 0.527 73 Y N 0.854 121.085 120.300 -0.115 0.000 2.492 73 Y HA 0.480 5.025 4.550 -0.010 0.000 0.346 73 Y C -0.056 175.756 175.900 -0.147 0.000 0.997 73 Y CA -0.503 57.524 58.100 -0.122 0.000 1.025 73 Y CB 1.182 39.562 38.460 -0.132 0.000 1.263 73 Y HN 0.596 nan 8.280 nan 0.000 0.454 74 Q N 2.096 121.888 119.800 -0.013 0.000 2.293 74 Q HA 0.495 4.830 4.340 -0.009 0.000 0.261 74 Q C -0.608 175.367 176.000 -0.041 0.000 0.960 74 Q CA -0.867 54.913 55.803 -0.039 0.000 0.882 74 Q CB 1.342 30.051 28.738 -0.049 0.000 1.275 74 Q HN 0.820 nan 8.270 nan 0.000 0.445 75 S N 3.254 118.961 115.700 0.012 0.000 2.549 75 S HA 0.043 4.508 4.470 -0.009 0.000 0.283 75 S C 0.469 175.188 174.600 0.198 0.000 1.320 75 S CA -0.384 57.837 58.200 0.035 0.000 1.058 75 S CB 0.360 63.609 63.200 0.083 0.000 0.882 75 S HN 0.652 nan 8.310 nan 0.000 0.498 76 Y N 2.343 122.728 120.300 0.143 0.000 2.200 76 Y HA 0.040 4.585 4.550 -0.009 0.000 0.290 76 Y C 1.751 177.799 175.900 0.247 0.000 1.137 76 Y CA 0.200 58.384 58.100 0.141 0.000 1.163 76 Y CB -0.872 37.638 38.460 0.083 0.000 0.988 76 Y HN 0.616 nan 8.280 nan 0.000 0.518 77 S N -0.636 115.259 115.700 0.325 0.000 2.730 77 S HA 0.396 4.860 4.470 -0.009 0.000 0.284 77 S C 0.236 174.774 174.600 -0.104 0.000 1.153 77 S CA -0.572 57.719 58.200 0.152 0.000 0.995 77 S CB 1.247 64.502 63.200 0.091 0.000 1.058 77 S HN 0.270 nan 8.310 nan 0.000 0.552 78 T N -0.369 114.021 114.554 -0.273 0.000 2.922 78 T HA 0.706 5.051 4.350 -0.009 0.000 0.285 78 T C -0.345 174.278 174.700 -0.129 0.000 1.005 78 T CA -0.658 61.211 62.100 -0.384 0.000 1.061 78 T CB 0.257 68.935 68.868 -0.316 0.000 1.007 78 T HN 0.460 nan 8.240 nan 0.000 0.502 79 M N 1.497 121.051 119.600 -0.078 0.000 2.572 79 M HA 0.408 4.882 4.480 -0.009 0.000 0.299 79 M C 0.052 176.361 176.300 0.014 0.000 1.205 79 M CA -0.940 54.357 55.300 -0.005 0.000 0.876 79 M CB 2.635 35.253 32.600 0.029 0.000 1.728 79 M HN 0.716 nan 8.290 nan 0.000 0.458 80 S N 2.631 118.357 115.700 0.044 0.000 2.455 80 S HA 0.566 5.030 4.470 -0.009 0.000 0.278 80 S C -0.737 173.909 174.600 0.077 0.000 1.216 80 S CA -0.554 57.694 58.200 0.081 0.000 1.055 80 S CB -0.496 62.778 63.200 0.124 0.000 0.939 80 S HN 0.500 nan 8.310 nan 0.000 0.494 81 I N 1.945 122.550 120.570 0.058 0.000 2.969 81 I HA 0.705 4.869 4.170 -0.009 0.000 0.307 81 I C -0.690 175.444 176.117 0.029 0.000 1.149 81 I CA -0.670 60.611 61.300 -0.031 0.000 1.008 81 I CB 2.502 40.494 38.000 -0.012 0.000 1.232 81 I HN 0.297 nan 8.210 nan 0.000 0.435 82 T N 2.077 116.633 114.554 0.003 0.000 2.840 82 T HA 0.303 4.647 4.350 -0.009 0.000 0.287 82 T C -1.165 173.590 174.700 0.092 0.000 0.991 82 T CA -0.294 61.863 62.100 0.096 0.000 0.964 82 T CB 0.924 69.885 68.868 0.156 0.000 0.954 82 T HN 0.640 nan 8.240 nan 0.000 0.438 83 D N 2.146 122.587 120.400 0.069 0.000 2.249 83 D HA 0.333 4.967 4.640 -0.009 0.000 0.246 83 D C -0.618 175.740 176.300 0.096 0.000 1.114 83 D CA -0.269 53.757 54.000 0.043 0.000 0.854 83 D CB 0.970 41.792 40.800 0.038 0.000 1.132 83 D HN 0.496 nan 8.370 nan 0.000 0.461 84 c N 4.125 122.769 118.600 0.073 0.000 2.322 84 c HA 0.585 5.149 4.570 -0.009 0.000 0.324 84 c C 0.303 174.483 174.090 0.150 0.000 1.284 84 c CA -0.781 55.612 56.329 0.107 0.000 1.606 84 c CB 0.556 43.063 42.510 -0.005 0.000 2.251 84 c HN 0.593 nan 8.230 nan 0.000 0.502 85 R N 1.949 122.610 120.500 0.269 0.000 2.538 85 R HA 0.292 4.626 4.340 -0.009 0.000 0.292 85 R C -0.504 175.969 176.300 0.289 0.000 1.008 85 R CA -0.311 55.943 56.100 0.257 0.000 0.896 85 R CB 1.036 31.417 30.300 0.135 0.000 1.187 85 R HN 0.870 nan 8.270 nan 0.000 0.440 86 E N 2.191 122.510 120.200 0.197 0.000 2.452 86 E HA -0.026 4.318 4.350 -0.009 0.000 0.261 86 E C -0.218 176.327 176.600 -0.092 0.000 0.987 86 E CA 0.412 56.709 56.400 -0.171 0.000 0.926 86 E CB 0.722 30.331 29.700 -0.152 0.000 0.934 86 E HN 0.649 nan 8.360 nan 0.000 0.452 87 T N 0.680 115.150 114.554 -0.141 0.000 2.766 87 T HA 0.186 4.531 4.350 -0.009 0.000 0.295 87 T C 1.308 175.975 174.700 -0.055 0.000 1.024 87 T CA -0.362 61.699 62.100 -0.064 0.000 1.018 87 T CB 1.384 70.218 68.868 -0.058 0.000 1.002 87 T HN 0.500 nan 8.240 nan 0.000 0.532 88 G N 0.082 108.866 108.800 -0.028 0.000 2.443 88 G HA2 -0.085 3.869 3.960 -0.009 0.000 0.219 88 G HA3 -0.085 3.869 3.960 -0.009 0.000 0.219 88 G C 1.437 176.321 174.900 -0.027 0.000 1.131 88 G CA 0.462 45.550 45.100 -0.021 0.000 0.775 88 G HN 0.727 nan 8.290 nan 0.000 0.547 89 S N -0.117 115.563 115.700 -0.033 0.000 2.575 89 S HA 0.207 4.672 4.470 -0.009 0.000 0.215 89 S C 1.197 175.770 174.600 -0.045 0.000 0.966 89 S CA -0.104 58.077 58.200 -0.032 0.000 0.911 89 S CB 0.294 63.478 63.200 -0.026 0.000 0.780 89 S HN 0.290 nan 8.310 nan 0.000 0.514 90 S N 2.275 117.932 115.700 -0.072 0.000 2.549 90 S HA 0.277 4.741 4.470 -0.009 0.000 0.283 90 S C -0.312 174.255 174.600 -0.054 0.000 1.320 90 S CA -0.059 58.083 58.200 -0.098 0.000 1.058 90 S CB 0.264 63.346 63.200 -0.197 0.000 0.882 90 S HN 0.361 nan 8.310 nan 0.000 0.498 91 K N 3.634 124.014 120.400 -0.033 0.000 2.553 91 K HA 0.151 4.466 4.320 -0.009 0.000 0.250 91 K C -1.596 175.034 176.600 0.050 0.000 0.953 91 K CA -0.720 55.577 56.287 0.016 0.000 0.800 91 K CB 1.107 33.613 32.500 0.009 0.000 1.243 91 K HN 0.739 nan 8.250 nan 0.000 0.435 92 Y N 5.797 126.080 120.300 -0.029 0.000 2.597 92 Y HA 0.054 4.602 4.550 -0.003 0.000 0.336 92 Y C -1.356 174.538 175.900 -0.010 0.000 1.216 92 Y CA -0.737 57.355 58.100 -0.014 0.000 1.463 92 Y CB 0.850 39.308 38.460 -0.004 0.000 1.303 92 Y HN 0.529 nan 8.280 nan 0.000 0.576 93 P HA -0.017 nan 4.420 nan 0.000 0.241 93 P C -0.827 176.314 177.300 -0.264 0.000 1.191 93 P CA 0.657 63.261 63.100 -0.825 0.000 0.771 93 P CB 0.187 31.433 31.700 -0.757 0.000 0.929 94 N N 0.299 118.914 118.700 -0.141 0.000 2.868 94 N HA 0.123 4.858 4.740 -0.009 0.000 0.252 94 N C -0.569 174.917 175.510 -0.039 0.000 1.130 94 N CA -0.135 52.873 53.050 -0.070 0.000 1.026 94 N CB -0.408 38.041 38.487 -0.064 0.000 1.335 94 N HN 0.089 nan 8.380 nan 0.000 0.516 95 c N 1.757 120.356 118.600 -0.003 0.000 2.566 95 c HA 0.627 5.191 4.570 -0.009 0.000 0.393 95 c C 1.015 175.030 174.090 -0.125 0.000 1.309 95 c CA -0.878 55.422 56.329 -0.049 0.000 1.801 95 c CB -1.522 41.066 42.510 0.129 0.000 2.493 95 c HN 0.622 nan 8.230 nan 0.000 0.575 96 A N 3.859 126.494 122.820 -0.307 0.000 2.350 96 A HA 0.877 5.192 4.320 -0.009 0.000 0.324 96 A C -1.274 176.024 177.584 -0.477 0.000 1.118 96 A CA -0.350 51.555 52.037 -0.220 0.000 0.783 96 A CB 0.719 19.651 19.000 -0.114 0.000 1.236 96 A HN 0.807 nan 8.150 nan 0.000 0.457 97 Y N 0.417 120.739 120.300 0.036 0.000 2.553 97 Y HA 0.475 5.020 4.550 -0.009 0.000 0.347 97 Y C 0.011 175.941 175.900 0.051 0.000 1.019 97 Y CA -0.792 57.336 58.100 0.047 0.000 1.032 97 Y CB 2.258 40.755 38.460 0.062 0.000 1.284 97 Y HN 0.618 nan 8.280 nan 0.000 0.466 98 K N 1.014 121.547 120.400 0.222 0.000 2.156 98 K HA 0.565 4.880 4.320 -0.009 0.000 0.271 98 K C -0.934 175.771 176.600 0.175 0.000 0.995 98 K CA -0.689 55.688 56.287 0.149 0.000 0.890 98 K CB 1.137 33.700 32.500 0.105 0.000 1.073 98 K HN 0.474 nan 8.250 nan 0.000 0.454 99 T N 2.101 116.742 114.554 0.145 0.000 2.758 99 T HA 0.273 4.618 4.350 -0.009 0.000 0.285 99 T C -0.586 174.171 174.700 0.095 0.000 0.981 99 T CA -0.542 61.647 62.100 0.148 0.000 0.965 99 T CB 1.037 70.004 68.868 0.165 0.000 0.927 99 T HN 0.441 nan 8.240 nan 0.000 0.448 100 T N 3.636 118.242 114.554 0.086 0.000 2.864 100 T HA 0.336 4.680 4.350 -0.009 0.000 0.299 100 T C -0.388 174.336 174.700 0.040 0.000 1.011 100 T CA -0.735 61.397 62.100 0.054 0.000 0.975 100 T CB 1.463 70.364 68.868 0.055 0.000 0.962 100 T HN 0.479 nan 8.240 nan 0.000 0.448 101 Q N 2.689 122.498 119.800 0.015 0.000 2.288 101 Q HA 0.719 5.053 4.340 -0.009 0.000 0.254 101 Q C -0.831 175.179 176.000 0.017 0.000 0.932 101 Q CA -0.245 55.562 55.803 0.006 0.000 0.902 101 Q CB 0.816 29.533 28.738 -0.035 0.000 1.203 101 Q HN 0.856 nan 8.270 nan 0.000 0.415 102 A N 3.994 126.831 122.820 0.028 0.000 2.602 102 A HA 0.641 4.956 4.320 -0.009 0.000 0.290 102 A C -1.424 176.174 177.584 0.023 0.000 1.114 102 A CA -0.873 51.178 52.037 0.025 0.000 0.683 102 A CB 1.596 20.614 19.000 0.031 0.000 1.281 102 A HN 0.791 nan 8.150 nan 0.000 0.416 103 N N 0.797 119.503 118.700 0.010 0.000 2.531 103 N HA 0.468 5.202 4.740 -0.009 0.000 0.268 103 N C -1.337 174.153 175.510 -0.033 0.000 1.023 103 N CA -0.108 52.936 53.050 -0.010 0.000 0.896 103 N CB 1.372 39.848 38.487 -0.018 0.000 1.233 103 N HN 0.603 nan 8.380 nan 0.000 0.512 104 K N 0.489 120.865 120.400 -0.040 0.000 2.499 104 K HA 0.404 4.718 4.320 -0.009 0.000 0.277 104 K C -0.913 175.628 176.600 -0.098 0.000 1.025 104 K CA -0.777 55.482 56.287 -0.046 0.000 0.900 104 K CB 1.886 34.416 32.500 0.050 0.000 1.494 104 K HN 0.356 nan 8.250 nan 0.000 0.442 105 H N 1.213 120.308 119.070 0.041 0.000 2.582 105 H HA 0.279 4.829 4.556 -0.009 0.000 0.345 105 H C -0.084 175.248 175.328 0.007 0.000 1.104 105 H CA -0.104 55.961 56.048 0.028 0.000 1.390 105 H CB 0.720 30.496 29.762 0.023 0.000 1.461 105 H HN 0.461 nan 8.280 nan 0.000 0.551 106 I N -0.063 120.560 120.570 0.089 0.000 2.648 106 I HA 0.449 4.613 4.170 -0.009 0.000 0.304 106 I C -0.812 175.209 176.117 -0.160 0.000 1.009 106 I CA -1.101 60.169 61.300 -0.051 0.000 1.114 106 I CB 1.491 39.499 38.000 0.014 0.000 1.293 106 I HN 0.168 nan 8.210 nan 0.000 0.449 107 I N 5.908 126.251 120.570 -0.378 0.000 2.410 107 I HA 0.515 4.679 4.170 -0.009 0.000 0.286 107 I C -0.186 175.649 176.117 -0.470 0.000 1.009 107 I CA -0.469 60.638 61.300 -0.321 0.000 1.111 107 I CB 1.773 39.630 38.000 -0.238 0.000 1.262 107 I HN 0.565 nan 8.210 nan 0.000 0.443 108 V N 2.611 122.354 119.914 -0.286 0.000 2.962 108 V HA 1.000 5.114 4.120 -0.009 0.000 0.313 108 V C -0.131 175.889 176.094 -0.122 0.000 1.099 108 V CA -1.069 61.068 62.300 -0.272 0.000 0.971 108 V CB 1.648 33.299 31.823 -0.287 0.000 1.028 108 V HN 0.759 nan 8.190 nan 0.000 0.430 109 A N 1.599 124.380 122.820 -0.064 0.000 2.309 109 A HA 0.753 5.068 4.320 -0.009 0.000 0.298 109 A C -0.108 177.402 177.584 -0.123 0.000 1.165 109 A CA -0.311 51.723 52.037 -0.006 0.000 0.821 109 A CB 0.432 19.491 19.000 0.097 0.000 1.102 109 A HN 1.133 nan 8.150 nan 0.000 0.500 110 c N 1.267 119.775 118.600 -0.153 0.000 2.456 110 c HA 0.888 5.452 4.570 -0.009 0.000 0.325 110 c C 0.195 173.995 174.090 -0.483 0.000 1.217 110 c CA -0.361 55.670 56.329 -0.497 0.000 1.687 110 c CB 0.882 42.833 42.510 -0.932 0.000 2.270 110 c HN 1.007 nan 8.230 nan 0.000 0.499 111 E N 0.186 120.119 120.200 -0.445 0.000 2.423 111 E HA 0.532 4.877 4.350 -0.009 0.000 0.280 111 E C -0.262 176.344 176.600 0.009 0.000 1.030 111 E CA 0.241 56.589 56.400 -0.088 0.000 0.812 111 E CB 2.057 31.746 29.700 -0.019 0.000 1.313 111 E HN 1.366 nan 8.360 nan 0.000 0.456 112 G N 1.954 110.844 108.800 0.149 0.000 2.760 112 G HA2 -0.235 3.719 3.960 -0.009 0.000 0.246 112 G HA3 -0.235 3.719 3.960 -0.009 0.000 0.246 112 G C -0.898 174.092 174.900 0.150 0.000 1.359 112 G CA -0.108 45.062 45.100 0.116 0.000 0.861 112 G HN 0.612 nan 8.290 nan 0.000 0.541 113 N N 0.854 119.604 118.700 0.083 0.000 2.549 113 N HA 0.475 5.209 4.740 -0.009 0.000 0.281 113 N C -1.931 173.605 175.510 0.043 0.000 1.084 113 N CA -1.083 52.007 53.050 0.067 0.000 0.862 113 N CB 1.343 39.855 38.487 0.041 0.000 1.333 113 N HN 0.719 nan 8.380 nan 0.000 0.523 114 P HA -0.039 nan 4.420 nan 0.000 0.266 114 P C -1.041 176.310 177.300 0.086 0.000 1.195 114 P CA 0.078 63.210 63.100 0.054 0.000 0.768 114 P CB 0.537 32.254 31.700 0.029 0.000 0.838 115 Y N 3.788 124.056 120.300 -0.053 0.000 2.640 115 Y HA 0.302 4.847 4.550 -0.009 0.000 0.355 115 Y C 0.305 176.144 175.900 -0.102 0.000 1.088 115 Y CA -0.251 57.805 58.100 -0.073 0.000 1.443 115 Y CB -0.282 38.125 38.460 -0.089 0.000 1.224 115 Y HN 0.274 nan 8.280 nan 0.000 0.516 116 V N 3.717 123.469 119.914 -0.271 0.000 3.158 116 V HA 0.754 4.868 4.120 -0.009 0.000 0.311 116 V C -2.943 172.910 176.094 -0.402 0.000 1.181 116 V CA -3.399 58.729 62.300 -0.287 0.000 1.054 116 V CB 1.936 33.671 31.823 -0.148 0.000 1.085 116 V HN 0.412 nan 8.190 nan 0.000 0.446 117 P HA 0.316 nan 4.420 nan 0.000 0.271 117 P C 0.400 177.314 177.300 -0.644 0.000 1.216 117 P CA 0.292 62.965 63.100 -0.711 0.000 0.771 117 P CB 0.962 31.950 31.700 -1.187 0.000 0.864 118 V N -0.554 119.129 119.914 -0.385 0.000 3.451 118 V HA 0.312 4.427 4.120 -0.009 0.000 0.288 118 V C 0.242 176.441 176.094 0.175 0.000 1.502 118 V CA 0.378 62.634 62.300 -0.072 0.000 1.026 118 V CB -0.556 31.255 31.823 -0.019 0.000 0.840 118 V HN 0.612 nan 8.190 nan 0.000 0.437 119 H N -0.378 118.690 119.070 -0.003 0.000 3.038 119 H HA 0.446 4.997 4.556 -0.009 0.000 0.362 119 H C -2.352 173.098 175.328 0.204 0.000 1.167 119 H CA -0.615 55.550 56.048 0.194 0.000 1.197 119 H CB 2.544 32.351 29.762 0.074 0.000 1.840 119 H HN 0.175 nan 8.280 nan 0.000 0.540 120 F N 4.269 123.937 119.950 -0.471 0.000 2.405 120 F HA 0.158 4.680 4.527 -0.008 0.000 0.355 120 F C 0.566 175.883 175.800 -0.804 0.000 1.121 120 F CA -0.079 57.611 58.000 -0.517 0.000 1.112 120 F CB 1.041 39.526 39.000 -0.859 0.000 1.126 120 F HN 0.705 nan 8.300 nan 0.000 0.481 121 D N 3.390 123.323 120.400 -0.778 0.000 2.369 121 D HA 0.427 5.062 4.640 -0.009 0.000 0.231 121 D C -0.458 175.698 176.300 -0.241 0.000 0.967 121 D CA 1.020 54.800 54.000 -0.366 0.000 0.905 121 D CB 0.503 41.208 40.800 -0.158 0.000 1.044 121 D HN 0.608 nan 8.370 nan 0.000 0.487 122 A N -0.942 121.610 122.820 -0.447 0.000 2.567 122 A HA 0.541 4.856 4.320 -0.009 0.000 0.291 122 A C -1.290 176.184 177.584 -0.183 0.000 1.048 122 A CA -0.363 51.589 52.037 -0.142 0.000 0.661 122 A CB 0.766 19.727 19.000 -0.064 0.000 1.288 122 A HN 0.140 nan 8.150 nan 0.000 0.424 123 S N -0.117 115.629 115.700 0.077 0.000 2.532 123 S HA 0.890 5.354 4.470 -0.009 0.000 0.301 123 S C -0.482 174.165 174.600 0.077 0.000 1.083 123 S CA -0.489 57.775 58.200 0.107 0.000 1.025 123 S CB 1.477 64.813 63.200 0.227 0.000 1.056 123 S HN 1.548 nan 8.310 nan 0.000 0.494 124 V N 0.000 119.971 119.914 0.095 0.000 2.409 124 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 124 V CA 0.000 62.358 62.300 0.097 0.000 1.235 124 V CB 0.000 31.858 31.823 0.059 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556