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 1z6s_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 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 2.314 122.528 120.200 0.022 0.000 2.152 2 E HA 0.110 4.461 4.350 0.002 0.000 0.285 2 E C -0.321 176.299 176.600 0.034 0.000 1.043 2 E CA -0.339 56.078 56.400 0.028 0.000 0.839 2 E CB 0.880 30.596 29.700 0.027 0.000 1.069 2 E HN 0.553 nan 8.360 nan 0.000 0.399 3 T N 1.247 115.824 114.554 0.038 0.000 2.813 3 T HA 0.267 4.618 4.350 0.002 0.000 0.297 3 T C 1.309 176.044 174.700 0.058 0.000 1.036 3 T CA -0.122 62.003 62.100 0.042 0.000 1.044 3 T CB 1.536 70.427 68.868 0.039 0.000 0.993 3 T HN 0.462 nan 8.240 nan 0.000 0.535 4 A N 1.247 124.102 122.820 0.059 0.000 1.940 4 A HA 0.144 4.465 4.320 0.002 0.000 0.219 4 A C 2.661 180.314 177.584 0.116 0.000 1.176 4 A CA 1.877 53.964 52.037 0.083 0.000 0.631 4 A CB -1.562 17.476 19.000 0.064 0.000 0.814 4 A HN 1.243 nan 8.150 nan 0.000 0.446 5 A N -0.113 122.756 122.820 0.081 0.000 1.877 5 A HA 0.140 4.461 4.320 0.002 0.000 0.216 5 A C 2.526 180.202 177.584 0.154 0.000 1.186 5 A CA 2.189 54.282 52.037 0.092 0.000 0.620 5 A CB -1.066 17.956 19.000 0.037 0.000 0.822 5 A HN 1.085 nan 8.150 nan 0.000 0.443 6 A N -0.319 122.565 122.820 0.108 0.000 1.902 6 A HA -0.172 4.149 4.320 0.002 0.000 0.217 6 A C 2.134 179.779 177.584 0.102 0.000 1.181 6 A CA 2.028 54.123 52.037 0.097 0.000 0.623 6 A CB -0.473 18.564 19.000 0.061 0.000 0.818 6 A HN 0.565 nan 8.150 nan 0.000 0.443 7 K N -1.447 119.015 120.400 0.103 0.000 2.063 7 K HA -0.184 4.137 4.320 0.002 0.000 0.208 7 K C 1.788 178.449 176.600 0.101 0.000 1.048 7 K CA 1.730 58.066 56.287 0.081 0.000 0.928 7 K CB -0.345 32.205 32.500 0.083 0.000 0.713 7 K HN 0.425 nan 8.250 nan 0.000 0.442 8 F N 2.185 122.177 119.950 0.070 0.000 2.134 8 F HA -0.169 4.358 4.527 0.001 0.000 0.299 8 F C 1.831 177.693 175.800 0.104 0.000 1.097 8 F CA 1.728 59.814 58.000 0.144 0.000 1.264 8 F CB -0.036 39.049 39.000 0.142 0.000 1.001 8 F HN 0.130 nan 8.300 nan 0.000 0.479 9 E N -0.024 120.308 120.200 0.220 0.000 2.085 9 E HA -0.286 4.065 4.350 0.002 0.000 0.194 9 E C 2.334 178.924 176.600 -0.017 0.000 0.994 9 E CA 1.363 57.828 56.400 0.108 0.000 0.801 9 E CB -0.338 29.450 29.700 0.146 0.000 0.743 9 E HN 0.419 nan 8.360 nan 0.000 0.453 10 R N 1.004 121.490 120.500 -0.024 0.000 2.073 10 R HA -0.166 4.175 4.340 0.002 0.000 0.234 10 R C 2.157 178.386 176.300 -0.119 0.000 1.134 10 R CA 1.607 57.681 56.100 -0.044 0.000 0.952 10 R CB 0.064 30.344 30.300 -0.033 0.000 0.850 10 R HN 0.190 nan 8.270 nan 0.000 0.433 11 Q N -1.597 118.014 119.800 -0.314 0.000 2.331 11 Q HA -0.065 4.276 4.340 0.002 0.000 0.203 11 Q C 0.867 176.230 176.000 -1.060 0.000 0.944 11 Q CA 0.790 56.192 55.803 -0.667 0.000 0.892 11 Q CB 0.486 28.696 28.738 -0.879 0.000 0.983 11 Q HN 0.579 nan 8.270 nan 0.000 0.482 12 H N -2.126 116.632 119.070 -0.521 0.000 3.622 12 H HA 0.247 4.803 4.556 0.001 0.000 0.259 12 H C 0.048 175.175 175.328 -0.335 0.000 1.145 12 H CA -0.030 55.596 56.048 -0.702 0.000 1.178 12 H CB 0.944 30.020 29.762 -1.144 0.000 1.542 12 H HN 0.081 nan 8.280 nan 0.000 0.586 13 M N 1.463 121.034 119.600 -0.048 0.000 2.209 13 M HA 0.218 4.699 4.480 0.002 0.000 0.355 13 M C -0.505 175.874 176.300 0.132 0.000 1.171 13 M CA -0.163 55.174 55.300 0.062 0.000 1.069 13 M CB 1.401 34.051 32.600 0.083 0.000 1.622 13 M HN 0.000 nan 8.290 nan 0.000 0.459 14 D N 1.013 121.481 120.400 0.114 0.000 2.586 14 D HA 0.289 4.930 4.640 0.002 0.000 0.254 14 D C 0.089 176.508 176.300 0.198 0.000 1.248 14 D CA -0.035 54.048 54.000 0.138 0.000 0.843 14 D CB 0.720 41.615 40.800 0.159 0.000 1.332 14 D HN 0.426 nan 8.370 nan 0.000 0.523 15 S N -0.452 115.326 115.700 0.130 0.000 2.515 15 S HA -0.074 4.397 4.470 0.002 0.000 0.231 15 S C 1.879 176.537 174.600 0.096 0.000 0.987 15 S CA 0.295 58.567 58.200 0.119 0.000 0.936 15 S CB 0.176 63.427 63.200 0.085 0.000 0.766 15 S HN 0.353 nan 8.310 nan 0.000 0.528 16 S N 0.748 116.499 115.700 0.084 0.000 2.402 16 S HA -0.018 4.453 4.470 0.002 0.000 0.229 16 S C 1.134 175.747 174.600 0.022 0.000 1.021 16 S CA 0.846 59.073 58.200 0.045 0.000 0.974 16 S CB -0.032 63.187 63.200 0.031 0.000 0.800 16 S HN 0.569 nan 8.310 nan 0.000 0.484 17 T N 0.609 115.175 114.554 0.020 0.000 2.855 17 T HA 0.346 4.697 4.350 0.002 0.000 0.281 17 T C 1.161 175.764 174.700 -0.162 0.000 1.007 17 T CA -0.229 61.812 62.100 -0.098 0.000 1.009 17 T CB 1.454 70.211 68.868 -0.186 0.000 0.983 17 T HN 0.176 nan 8.240 nan 0.000 0.455 18 S N 2.939 118.543 115.700 -0.160 0.000 2.453 18 S HA 0.314 4.785 4.470 0.002 0.000 0.231 18 S C 1.085 175.524 174.600 -0.269 0.000 1.005 18 S CA 0.407 58.531 58.200 -0.127 0.000 0.949 18 S CB -0.332 62.820 63.200 -0.081 0.000 0.774 18 S HN 1.919 nan 8.310 nan 0.000 0.510 19 A N -0.395 122.127 122.820 -0.496 0.000 4.706 19 A HA 0.346 4.667 4.320 0.002 0.000 0.180 19 A C 0.571 177.950 177.584 -0.342 0.000 1.112 19 A CA 0.045 51.689 52.037 -0.654 0.000 0.917 19 A CB -1.705 17.016 19.000 -0.466 0.000 0.839 19 A HN 1.428 nan 8.150 nan 0.000 0.463 20 A N 0.263 122.907 122.820 -0.294 0.000 2.379 20 A HA 0.584 4.905 4.320 0.002 0.000 0.236 20 A C 1.032 178.495 177.584 -0.202 0.000 1.272 20 A CA 0.845 52.769 52.037 -0.187 0.000 0.886 20 A CB -0.346 18.579 19.000 -0.125 0.000 0.962 20 A HN 1.767 nan 8.150 nan 0.000 0.504 21 S N 2.205 117.692 115.700 -0.355 0.000 4.142 21 S HA 0.011 4.482 4.470 0.002 0.000 0.497 21 S C 1.061 175.583 174.600 -0.131 0.000 1.055 21 S CA 0.589 58.542 58.200 -0.411 0.000 1.165 21 S CB -0.418 62.341 63.200 -0.735 0.000 0.774 21 S HN 0.942 nan 8.310 nan 0.000 0.512 22 S N 3.354 119.053 115.700 -0.002 0.000 2.606 22 S HA 0.149 4.620 4.470 0.002 0.000 0.257 22 S C 1.660 176.301 174.600 0.069 0.000 1.327 22 S CA -0.157 58.062 58.200 0.031 0.000 0.984 22 S CB 0.625 63.850 63.200 0.041 0.000 0.941 22 S HN 0.854 nan 8.310 nan 0.000 0.576 23 S N 1.078 116.809 115.700 0.051 0.000 2.440 23 S HA -0.135 4.336 4.470 0.002 0.000 0.238 23 S C 1.220 175.871 174.600 0.086 0.000 1.010 23 S CA 0.985 59.223 58.200 0.063 0.000 0.972 23 S CB -0.795 62.430 63.200 0.042 0.000 0.774 23 S HN 0.766 nan 8.310 nan 0.000 0.501 24 N N 0.266 119.014 118.700 0.079 0.000 2.422 24 N HA 0.063 4.804 4.740 0.002 0.000 0.181 24 N C 1.111 176.663 175.510 0.071 0.000 1.080 24 N CA 0.508 53.596 53.050 0.064 0.000 0.893 24 N CB -0.437 38.069 38.487 0.032 0.000 0.973 24 N HN 0.582 nan 8.380 nan 0.000 0.456 25 Y N 1.685 121.972 120.300 -0.022 0.000 2.053 25 Y HA -0.335 4.216 4.550 0.002 0.000 0.277 25 Y C 2.407 178.264 175.900 -0.072 0.000 1.159 25 Y CA 1.661 59.725 58.100 -0.060 0.000 1.125 25 Y CB -0.539 37.887 38.460 -0.056 0.000 0.969 25 Y HN 0.030 nan 8.280 nan 0.000 0.492 26 c N 0.764 119.412 118.600 0.080 0.000 2.429 26 c HA -0.177 4.394 4.570 0.002 0.000 0.277 26 c C 2.500 176.529 174.090 -0.101 0.000 1.262 26 c CA 1.181 57.487 56.329 -0.039 0.000 1.733 26 c CB -1.433 41.148 42.510 0.118 0.000 2.010 26 c HN 0.643 nan 8.230 nan 0.000 0.483 27 N N 0.916 119.651 118.700 0.058 0.000 2.061 27 N HA -0.176 4.565 4.740 0.002 0.000 0.193 27 N C 1.755 177.249 175.510 -0.027 0.000 1.030 27 N CA 1.562 54.673 53.050 0.101 0.000 0.856 27 N CB -0.527 38.015 38.487 0.092 0.000 1.023 27 N HN 0.674 nan 8.380 nan 0.000 0.424 28 Q N -0.592 119.135 119.800 -0.122 0.000 2.049 28 Q HA 0.106 4.447 4.340 0.002 0.000 0.198 28 Q C 1.979 177.821 176.000 -0.264 0.000 0.971 28 Q CA 0.849 56.549 55.803 -0.172 0.000 0.833 28 Q CB 0.008 28.634 28.738 -0.187 0.000 0.896 28 Q HN 0.292 nan 8.270 nan 0.000 0.434 29 M N -0.251 119.072 119.600 -0.461 0.000 2.200 29 M HA -0.051 4.430 4.480 0.002 0.000 0.265 29 M C 2.061 178.190 176.300 -0.285 0.000 1.066 29 M CA 1.110 56.064 55.300 -0.576 0.000 1.127 29 M CB -0.486 31.371 32.600 -1.238 0.000 1.379 29 M HN 0.309 nan 8.290 nan 0.000 0.420 30 M N 0.112 119.576 119.600 -0.228 0.000 2.108 30 M HA -0.202 4.279 4.480 0.002 0.000 0.261 30 M C 2.102 178.361 176.300 -0.069 0.000 1.066 30 M CA 1.622 56.822 55.300 -0.166 0.000 1.107 30 M CB -1.313 30.988 32.600 -0.498 0.000 1.356 30 M HN 0.253 nan 8.290 nan 0.000 0.406 31 K N 0.434 120.799 120.400 -0.058 0.000 2.001 31 K HA -0.125 4.196 4.320 0.002 0.000 0.208 31 K C 2.129 178.700 176.600 -0.048 0.000 1.048 31 K CA 1.936 58.208 56.287 -0.026 0.000 0.932 31 K CB 0.002 32.487 32.500 -0.024 0.000 0.715 31 K HN 0.370 nan 8.250 nan 0.000 0.437 32 S N 0.186 115.833 115.700 -0.089 0.000 2.428 32 S HA -0.016 4.455 4.470 0.002 0.000 0.230 32 S C 1.569 176.128 174.600 -0.068 0.000 1.014 32 S CA 0.370 58.519 58.200 -0.086 0.000 0.957 32 S CB -0.102 63.025 63.200 -0.122 0.000 0.784 32 S HN 0.214 nan 8.310 nan 0.000 0.499 33 R N 1.850 122.312 120.500 -0.062 0.000 2.335 33 R HA 0.247 4.588 4.340 0.002 0.000 0.223 33 R C -0.070 176.217 176.300 -0.022 0.000 0.940 33 R CA 0.013 56.097 56.100 -0.027 0.000 1.086 33 R CB -1.200 29.122 30.300 0.038 0.000 1.073 33 R HN 0.481 nan 8.270 nan 0.000 0.504 34 N N 0.607 119.297 118.700 -0.017 0.000 2.754 34 N HA -0.178 4.563 4.740 0.002 0.000 0.248 34 N C 0.199 175.713 175.510 0.006 0.000 1.093 34 N CA 0.596 53.646 53.050 -0.000 0.000 0.699 34 N CB -1.426 37.061 38.487 -0.001 0.000 1.016 34 N HN 0.304 nan 8.380 nan 0.000 0.552 35 L N -0.357 120.868 121.223 0.002 0.000 2.628 35 L HA 0.124 4.465 4.340 0.002 0.000 0.229 35 L C 1.619 178.535 176.870 0.077 0.000 1.137 35 L CA 1.008 55.851 54.840 0.005 0.000 0.909 35 L CB 0.061 42.086 42.059 -0.057 0.000 1.137 35 L HN 0.257 nan 8.230 nan 0.000 0.470 36 T N -5.562 109.057 114.554 0.108 0.000 3.170 36 T HA 0.085 4.436 4.350 0.002 0.000 0.288 36 T C 1.300 176.147 174.700 0.245 0.000 0.992 36 T CA -0.400 61.820 62.100 0.200 0.000 0.909 36 T CB 0.428 69.408 68.868 0.186 0.000 1.133 36 T HN 0.064 nan 8.240 nan 0.000 0.530 37 K N 1.179 121.686 120.400 0.178 0.000 2.031 37 K HA -0.065 4.256 4.320 0.002 0.000 0.205 37 K C 1.146 177.929 176.600 0.306 0.000 1.049 37 K CA 1.650 58.046 56.287 0.182 0.000 0.939 37 K CB 0.074 32.630 32.500 0.093 0.000 0.717 37 K HN 0.167 nan 8.250 nan 0.000 0.438 38 D N -0.083 120.430 120.400 0.188 0.000 2.259 38 D HA 0.017 4.658 4.640 0.002 0.000 0.216 38 D C 0.437 176.574 176.300 -0.271 0.000 0.961 38 D CA 0.704 54.727 54.000 0.038 0.000 0.878 38 D CB 0.432 41.227 40.800 -0.009 0.000 1.009 38 D HN 0.318 nan 8.370 nan 0.000 0.490 39 R N -1.504 118.897 120.500 -0.165 0.000 2.781 39 R HA 0.566 4.907 4.340 0.002 0.000 0.268 39 R C -1.202 175.195 176.300 0.162 0.000 1.047 39 R CA -0.773 55.125 56.100 -0.336 0.000 0.925 39 R CB 0.608 30.764 30.300 -0.240 0.000 1.246 39 R HN -0.203 nan 8.270 nan 0.000 0.456 40 c N 1.688 120.412 118.600 0.206 0.000 2.442 40 c HA 0.276 4.847 4.570 0.002 0.000 0.362 40 c C 0.378 174.579 174.090 0.185 0.000 1.242 40 c CA -0.363 56.114 56.329 0.246 0.000 1.741 40 c CB -0.590 42.011 42.510 0.151 0.000 2.378 40 c HN 0.666 nan 8.230 nan 0.000 0.549 41 K N 4.646 125.170 120.400 0.208 0.000 2.453 41 K HA 0.027 4.348 4.320 0.002 0.000 0.280 41 K C -1.530 175.206 176.600 0.226 0.000 1.045 41 K CA -0.655 55.719 56.287 0.145 0.000 1.059 41 K CB 0.697 33.239 32.500 0.070 0.000 0.901 41 K HN 0.360 nan 8.250 nan 0.000 0.475 42 P HA -0.174 nan 4.420 nan 0.000 0.215 42 P C -0.348 177.070 177.300 0.196 0.000 1.157 42 P CA 0.855 64.041 63.100 0.143 0.000 0.868 42 P CB 0.122 31.869 31.700 0.078 0.000 0.788 43 V N -4.599 115.396 119.914 0.135 0.000 2.971 43 V HA 0.792 4.913 4.120 0.002 0.000 0.309 43 V C -1.233 174.863 176.094 0.003 0.000 1.130 43 V CA -1.120 61.238 62.300 0.097 0.000 0.964 43 V CB 2.145 34.012 31.823 0.074 0.000 1.029 43 V HN -0.047 nan 8.190 nan 0.000 0.427 44 N N 0.463 119.113 118.700 -0.084 0.000 2.636 44 N HA 0.662 5.403 4.740 0.002 0.000 0.261 44 N C -1.319 173.966 175.510 -0.374 0.000 1.195 44 N CA -0.144 52.755 53.050 -0.253 0.000 0.902 44 N CB 2.647 40.889 38.487 -0.407 0.000 1.627 44 N HN 0.979 nan 8.380 nan 0.000 0.491 45 T N 2.161 116.378 114.554 -0.563 0.000 2.829 45 T HA 0.558 4.909 4.350 0.002 0.000 0.280 45 T C -1.096 173.116 174.700 -0.813 0.000 0.999 45 T CA -0.186 61.509 62.100 -0.675 0.000 0.983 45 T CB 0.305 68.547 68.868 -1.043 0.000 0.968 45 T HN 0.250 nan 8.240 nan 0.000 0.446 46 F N 1.524 121.279 119.950 -0.324 0.000 2.469 46 F HA 0.590 5.118 4.527 0.002 0.000 0.332 46 F C 0.011 175.517 175.800 -0.490 0.000 1.103 46 F CA -1.017 56.788 58.000 -0.326 0.000 0.979 46 F CB 1.499 40.413 39.000 -0.144 0.000 1.137 46 F HN 0.172 nan 8.300 nan 0.000 0.463 47 V N 3.358 123.135 119.914 -0.228 0.000 2.398 47 V HA 0.249 4.370 4.120 0.002 0.000 0.286 47 V C -0.257 175.692 176.094 -0.242 0.000 1.026 47 V CA -0.835 61.335 62.300 -0.216 0.000 0.868 47 V CB 1.055 32.883 31.823 0.009 0.000 0.982 47 V HN 0.630 nan 8.190 nan 0.000 0.443 48 H N 4.101 123.209 119.070 0.063 0.000 2.508 48 H HA 0.525 5.082 4.556 0.002 0.000 0.224 48 H C -0.242 175.109 175.328 0.038 0.000 1.723 48 H CA -0.230 55.840 56.048 0.037 0.000 1.251 48 H CB 0.309 30.065 29.762 -0.011 0.000 1.627 48 H HN 0.626 nan 8.280 nan 0.000 0.543 49 E N 0.637 120.909 120.200 0.119 0.000 2.446 49 E HA 0.210 4.561 4.350 0.002 0.000 0.276 49 E C -0.055 176.599 176.600 0.090 0.000 0.969 49 E CA -0.777 55.681 56.400 0.096 0.000 0.800 49 E CB 1.946 31.696 29.700 0.084 0.000 1.341 49 E HN 0.369 nan 8.360 nan 0.000 0.460 50 S N 0.122 115.867 115.700 0.075 0.000 2.579 50 S HA 0.022 4.493 4.470 0.002 0.000 0.275 50 S C 1.201 175.849 174.600 0.079 0.000 1.345 50 S CA -0.477 57.764 58.200 0.069 0.000 1.031 50 S CB 0.561 63.794 63.200 0.054 0.000 0.892 50 S HN 0.526 nan 8.310 nan 0.000 0.529 51 L N 2.536 123.806 121.223 0.079 0.000 2.042 51 L HA 0.025 4.366 4.340 0.002 0.000 0.210 51 L C 2.642 179.551 176.870 0.066 0.000 1.076 51 L CA 2.406 57.299 54.840 0.089 0.000 0.749 51 L CB -1.672 40.436 42.059 0.082 0.000 0.893 51 L HN 0.969 nan 8.230 nan 0.000 0.432 52 A N -0.776 122.074 122.820 0.050 0.000 1.883 52 A HA -0.260 4.061 4.320 0.002 0.000 0.217 52 A C 2.026 179.631 177.584 0.036 0.000 1.186 52 A CA 2.083 54.142 52.037 0.036 0.000 0.624 52 A CB -0.916 18.103 19.000 0.032 0.000 0.822 52 A HN 0.531 nan 8.150 nan 0.000 0.444 53 D N -0.534 119.894 120.400 0.047 0.000 2.144 53 D HA -0.081 4.560 4.640 0.002 0.000 0.199 53 D C 2.053 178.381 176.300 0.047 0.000 0.984 53 D CA 1.376 55.404 54.000 0.048 0.000 0.834 53 D CB -0.323 40.511 40.800 0.055 0.000 0.955 53 D HN 0.237 nan 8.370 nan 0.000 0.465 54 V N 0.735 120.688 119.914 0.065 0.000 2.379 54 V HA -0.207 3.914 4.120 0.002 0.000 0.245 54 V C 2.398 178.491 176.094 -0.001 0.000 1.044 54 V CA 1.377 63.721 62.300 0.073 0.000 1.036 54 V CB -0.509 31.418 31.823 0.173 0.000 0.664 54 V HN 0.178 nan 8.190 nan 0.000 0.453 55 Q N 0.137 119.931 119.800 -0.009 0.000 2.135 55 Q HA -0.183 4.158 4.340 0.002 0.000 0.204 55 Q C 2.358 178.312 176.000 -0.077 0.000 0.981 55 Q CA 1.715 57.478 55.803 -0.066 0.000 0.856 55 Q CB -0.428 28.289 28.738 -0.035 0.000 0.902 55 Q HN 0.674 nan 8.270 nan 0.000 0.425 56 A N 0.358 123.156 122.820 -0.035 0.000 2.070 56 A HA -0.107 4.214 4.320 0.002 0.000 0.220 56 A C 2.236 179.782 177.584 -0.063 0.000 1.159 56 A CA 0.942 52.961 52.037 -0.029 0.000 0.656 56 A CB -0.437 18.570 19.000 0.012 0.000 0.800 56 A HN 0.216 nan 8.150 nan 0.000 0.453 57 V N -0.913 118.955 119.914 -0.078 0.000 2.594 57 V HA -0.306 3.815 4.120 0.002 0.000 0.253 57 V C 2.314 178.289 176.094 -0.197 0.000 1.069 57 V CA 1.791 64.027 62.300 -0.105 0.000 1.082 57 V CB -1.163 30.618 31.823 -0.070 0.000 0.680 57 V HN 0.713 nan 8.190 nan 0.000 0.469 58 c N 0.797 119.221 118.600 -0.293 0.000 2.466 58 c HA -0.027 4.544 4.570 0.002 0.000 0.283 58 c C 2.326 176.006 174.090 -0.684 0.000 1.472 58 c CA 1.081 57.048 56.329 -0.603 0.000 1.765 58 c CB -1.525 40.713 42.510 -0.452 0.000 1.724 58 c HN 0.727 nan 8.230 nan 0.000 0.560 59 S N -1.470 114.039 115.700 -0.318 0.000 2.663 59 S HA 0.232 4.703 4.470 0.002 0.000 0.243 59 S C 0.264 174.843 174.600 -0.035 0.000 1.009 59 S CA -0.434 57.668 58.200 -0.164 0.000 0.988 59 S CB 0.004 63.168 63.200 -0.060 0.000 0.896 59 S HN 0.690 nan 8.310 nan 0.000 0.502 60 Q N 1.536 121.280 119.800 -0.093 0.000 3.028 60 Q HA 0.378 4.719 4.340 0.002 0.000 0.204 60 Q C -0.251 175.676 176.000 -0.121 0.000 1.155 60 Q CA -0.830 54.836 55.803 -0.227 0.000 0.447 60 Q CB 0.283 28.674 28.738 -0.579 0.000 5.412 60 Q HN 0.248 nan 8.270 nan 0.000 0.322 61 K N 2.317 122.468 120.400 -0.415 0.000 2.338 61 K HA 0.041 4.362 4.320 0.002 0.000 0.290 61 K C -0.577 176.015 176.600 -0.013 0.000 1.069 61 K CA 0.090 56.311 56.287 -0.110 0.000 0.941 61 K CB 0.051 32.463 32.500 -0.148 0.000 1.023 61 K HN 0.401 nan 8.250 nan 0.000 0.477 62 N N 3.827 122.543 118.700 0.026 0.000 2.452 62 N HA 0.062 4.803 4.740 0.002 0.000 0.266 62 N C -0.670 174.719 175.510 -0.203 0.000 1.175 62 N CA -0.409 52.511 53.050 -0.218 0.000 0.945 62 N CB 0.662 39.090 38.487 -0.099 0.000 1.063 62 N HN 0.344 nan 8.380 nan 0.000 0.472 63 V N 0.662 120.402 119.914 -0.291 0.000 3.040 63 V HA 0.783 4.905 4.120 0.002 0.000 0.312 63 V C -0.023 175.954 176.094 -0.195 0.000 1.115 63 V CA -1.231 60.955 62.300 -0.189 0.000 0.998 63 V CB 1.078 32.811 31.823 -0.151 0.000 1.042 63 V HN 0.678 nan 8.190 nan 0.000 0.433 64 A N 1.345 124.088 122.820 -0.129 0.000 2.477 64 A HA 0.489 4.811 4.320 0.002 0.000 0.246 64 A C 0.472 177.995 177.584 -0.102 0.000 1.078 64 A CA 0.010 51.983 52.037 -0.106 0.000 0.770 64 A CB -0.363 18.594 19.000 -0.071 0.000 1.011 64 A HN 1.201 nan 8.150 nan 0.000 0.494 65 c N 2.001 120.547 118.600 -0.090 0.000 2.604 65 c HA 0.216 4.787 4.570 0.002 0.000 0.396 65 c C 1.992 176.060 174.090 -0.036 0.000 1.282 65 c CA -0.538 55.755 56.329 -0.060 0.000 2.292 65 c CB 0.446 42.927 42.510 -0.048 0.000 2.633 65 c HN 1.045 nan 8.230 nan 0.000 0.620 66 K N 1.795 122.188 120.400 -0.011 0.000 2.160 66 K HA -0.174 4.147 4.320 0.002 0.000 0.206 66 K C 1.535 178.129 176.600 -0.011 0.000 1.047 66 K CA 1.830 58.116 56.287 -0.002 0.000 0.930 66 K CB -0.136 32.380 32.500 0.027 0.000 0.720 66 K HN 0.769 nan 8.250 nan 0.000 0.450 67 N N -0.295 118.390 118.700 -0.025 0.000 2.398 67 N HA -0.023 4.718 4.740 0.002 0.000 0.188 67 N C 0.967 176.456 175.510 -0.035 0.000 1.122 67 N CA 1.072 54.100 53.050 -0.037 0.000 0.866 67 N CB 0.574 39.023 38.487 -0.064 0.000 0.970 67 N HN 0.261 nan 8.380 nan 0.000 0.462 68 G N -0.502 108.277 108.800 -0.035 0.000 2.176 68 G HA2 -0.302 3.659 3.960 0.002 0.000 0.253 68 G HA3 -0.302 3.659 3.960 0.002 0.000 0.253 68 G C -0.089 174.788 174.900 -0.038 0.000 0.979 68 G CA 0.218 45.297 45.100 -0.034 0.000 0.641 68 G HN 0.507 nan 8.290 nan 0.000 0.530 69 Q N -0.137 119.637 119.800 -0.043 0.000 2.535 69 Q HA 0.465 4.806 4.340 0.002 0.000 0.228 69 Q C 1.701 177.668 176.000 -0.056 0.000 1.062 69 Q CA 0.813 56.592 55.803 -0.041 0.000 0.967 69 Q CB 0.444 29.159 28.738 -0.038 0.000 1.273 69 Q HN 0.488 nan 8.270 nan 0.000 0.554 70 T N -2.781 111.743 114.554 -0.051 0.000 3.092 70 T HA 0.039 4.390 4.350 0.002 0.000 0.258 70 T C 0.467 175.095 174.700 -0.120 0.000 1.031 70 T CA -0.241 61.811 62.100 -0.080 0.000 0.925 70 T CB -0.028 68.811 68.868 -0.048 0.000 1.036 70 T HN 0.597 nan 8.240 nan 0.000 0.544 71 N N 0.785 119.440 118.700 -0.075 0.000 2.378 71 N HA 0.156 4.897 4.740 0.002 0.000 0.243 71 N C -0.454 174.966 175.510 -0.151 0.000 1.137 71 N CA -0.453 52.597 53.050 -0.001 0.000 0.862 71 N CB -0.841 37.736 38.487 0.150 0.000 1.116 71 N HN 0.308 nan 8.380 nan 0.000 0.499 72 c N 0.433 118.776 118.600 -0.428 0.000 2.397 72 c HA 0.612 5.183 4.570 0.002 0.000 0.343 72 c C -0.742 172.834 174.090 -0.855 0.000 1.188 72 c CA -0.505 55.576 56.329 -0.413 0.000 1.992 72 c CB -0.130 42.248 42.510 -0.220 0.000 2.358 72 c HN 0.417 nan 8.230 nan 0.000 0.518 73 Y N 0.543 120.769 120.300 -0.122 0.000 2.433 73 Y HA 0.465 5.016 4.550 0.002 0.000 0.337 73 Y C -0.086 175.707 175.900 -0.178 0.000 1.026 73 Y CA -0.463 57.553 58.100 -0.139 0.000 1.037 73 Y CB 1.139 39.520 38.460 -0.131 0.000 1.245 73 Y HN 0.623 nan 8.280 nan 0.000 0.443 74 Q N 2.169 121.920 119.800 -0.082 0.000 2.257 74 Q HA 0.489 4.830 4.340 0.002 0.000 0.255 74 Q C -0.404 175.497 176.000 -0.164 0.000 0.920 74 Q CA -0.813 54.921 55.803 -0.114 0.000 0.927 74 Q CB 1.195 29.859 28.738 -0.123 0.000 1.229 74 Q HN 0.804 nan 8.270 nan 0.000 0.433 75 S N 3.055 118.718 115.700 -0.062 0.000 2.549 75 S HA 0.027 4.498 4.470 0.002 0.000 0.286 75 S C 0.338 174.982 174.600 0.073 0.000 1.314 75 S CA -0.278 57.903 58.200 -0.031 0.000 1.062 75 S CB 0.351 63.584 63.200 0.056 0.000 0.865 75 S HN 0.674 nan 8.310 nan 0.000 0.498 76 Y N 2.129 122.521 120.300 0.152 0.000 2.352 76 Y HA 0.093 4.643 4.550 0.001 0.000 0.292 76 Y C 1.539 177.590 175.900 0.251 0.000 1.136 76 Y CA 0.424 58.616 58.100 0.154 0.000 1.227 76 Y CB -0.358 38.154 38.460 0.087 0.000 0.991 76 Y HN 0.580 nan 8.280 nan 0.000 0.545 77 S N -0.764 115.123 115.700 0.311 0.000 2.621 77 S HA 0.376 4.847 4.470 0.002 0.000 0.302 77 S C 0.103 174.617 174.600 -0.144 0.000 1.093 77 S CA -0.811 57.470 58.200 0.136 0.000 1.017 77 S CB 1.356 64.611 63.200 0.091 0.000 1.077 77 S HN 0.269 nan 8.310 nan 0.000 0.517 78 T N 0.257 114.578 114.554 -0.388 0.000 2.860 78 T HA 0.554 4.905 4.350 0.002 0.000 0.299 78 T C -0.163 174.446 174.700 -0.151 0.000 1.045 78 T CA -0.332 61.495 62.100 -0.455 0.000 1.071 78 T CB -0.007 68.654 68.868 -0.344 0.000 0.985 78 T HN 0.482 nan 8.240 nan 0.000 0.537 79 M N 1.550 121.097 119.600 -0.089 0.000 2.572 79 M HA 0.376 4.857 4.480 0.002 0.000 0.299 79 M C 0.080 176.393 176.300 0.022 0.000 1.205 79 M CA -0.910 54.388 55.300 -0.003 0.000 0.876 79 M CB 2.641 35.262 32.600 0.036 0.000 1.728 79 M HN 0.766 nan 8.290 nan 0.000 0.458 80 S N 3.091 118.824 115.700 0.056 0.000 2.488 80 S HA 0.595 5.066 4.470 0.002 0.000 0.278 80 S C -0.662 174.020 174.600 0.137 0.000 1.259 80 S CA -0.549 57.712 58.200 0.102 0.000 1.061 80 S CB -0.272 63.003 63.200 0.124 0.000 0.910 80 S HN 0.546 nan 8.310 nan 0.000 0.491 81 I N 1.661 122.305 120.570 0.122 0.000 3.074 81 I HA 0.706 4.877 4.170 0.002 0.000 0.310 81 I C -0.989 175.174 176.117 0.076 0.000 1.153 81 I CA -0.785 60.528 61.300 0.022 0.000 0.993 81 I CB 2.494 40.496 38.000 0.004 0.000 1.237 81 I HN 0.350 nan 8.210 nan 0.000 0.443 82 T N 1.848 116.418 114.554 0.027 0.000 2.881 82 T HA 0.353 4.704 4.350 0.002 0.000 0.291 82 T C -1.121 173.630 174.700 0.085 0.000 0.990 82 T CA -0.418 61.745 62.100 0.106 0.000 0.976 82 T CB 1.090 70.061 68.868 0.171 0.000 0.970 82 T HN 0.508 nan 8.240 nan 0.000 0.438 83 D N 1.924 122.360 120.400 0.061 0.000 2.264 83 D HA 0.338 4.979 4.640 0.002 0.000 0.250 83 D C -0.332 176.030 176.300 0.102 0.000 1.113 83 D CA -0.194 53.831 54.000 0.041 0.000 0.871 83 D CB 1.093 41.917 40.800 0.041 0.000 1.167 83 D HN 0.492 nan 8.370 nan 0.000 0.447 84 c N 2.957 121.606 118.600 0.081 0.000 2.322 84 c HA 0.544 5.115 4.570 0.002 0.000 0.324 84 c C 0.514 174.718 174.090 0.190 0.000 1.284 84 c CA -0.834 55.569 56.329 0.123 0.000 1.606 84 c CB 0.439 42.934 42.510 -0.024 0.000 2.251 84 c HN 0.483 nan 8.230 nan 0.000 0.502 85 R N 2.279 122.956 120.500 0.295 0.000 2.532 85 R HA 0.290 4.631 4.340 0.002 0.000 0.297 85 R C -0.407 176.042 176.300 0.249 0.000 0.984 85 R CA -0.296 55.955 56.100 0.252 0.000 0.884 85 R CB 1.062 31.442 30.300 0.133 0.000 1.182 85 R HN 0.896 nan 8.270 nan 0.000 0.442 86 E N 2.626 122.901 120.200 0.125 0.000 2.415 86 E HA -0.021 4.330 4.350 0.002 0.000 0.263 86 E C -0.274 176.247 176.600 -0.132 0.000 0.995 86 E CA 0.213 56.461 56.400 -0.254 0.000 0.915 86 E CB 0.753 30.309 29.700 -0.240 0.000 0.951 86 E HN 0.637 nan 8.360 nan 0.000 0.449 87 T N 1.061 115.514 114.554 -0.170 0.000 2.813 87 T HA 0.182 4.533 4.350 0.002 0.000 0.297 87 T C 1.339 175.996 174.700 -0.071 0.000 1.036 87 T CA -0.338 61.714 62.100 -0.080 0.000 1.044 87 T CB 1.471 70.301 68.868 -0.064 0.000 0.993 87 T HN 0.502 nan 8.240 nan 0.000 0.535 88 G N 0.441 109.218 108.800 -0.038 0.000 2.448 88 G HA2 -0.169 3.792 3.960 0.002 0.000 0.219 88 G HA3 -0.169 3.792 3.960 0.002 0.000 0.219 88 G C 1.601 176.482 174.900 -0.031 0.000 1.127 88 G CA 0.781 45.864 45.100 -0.028 0.000 0.766 88 G HN 0.972 nan 8.290 nan 0.000 0.552 89 S N -0.583 115.096 115.700 -0.036 0.000 2.548 89 S HA 0.261 4.732 4.470 0.002 0.000 0.215 89 S C 1.193 175.767 174.600 -0.044 0.000 0.976 89 S CA 0.454 58.636 58.200 -0.031 0.000 0.908 89 S CB 0.069 63.255 63.200 -0.023 0.000 0.781 89 S HN 0.243 nan 8.310 nan 0.000 0.519 90 S N 2.352 118.008 115.700 -0.073 0.000 2.546 90 S HA 0.223 4.694 4.470 0.002 0.000 0.290 90 S C -0.549 174.018 174.600 -0.055 0.000 1.290 90 S CA -0.039 58.101 58.200 -0.100 0.000 1.069 90 S CB -0.057 63.020 63.200 -0.206 0.000 0.846 90 S HN 0.301 nan 8.310 nan 0.000 0.495 91 K N 4.369 124.750 120.400 -0.032 0.000 2.578 91 K HA 0.116 4.437 4.320 0.002 0.000 0.250 91 K C -0.997 175.629 176.600 0.044 0.000 0.955 91 K CA -0.535 55.762 56.287 0.016 0.000 0.825 91 K CB 1.328 33.834 32.500 0.010 0.000 1.151 91 K HN 0.811 nan 8.250 nan 0.000 0.432 92 Y N 5.484 125.765 120.300 -0.031 0.000 2.811 92 Y HA -0.058 4.493 4.550 0.002 0.000 0.334 92 Y C -0.912 174.982 175.900 -0.009 0.000 1.247 92 Y CA -0.273 57.819 58.100 -0.013 0.000 1.526 92 Y CB 0.723 39.180 38.460 -0.005 0.000 1.284 92 Y HN 0.487 nan 8.280 nan 0.000 0.586 93 P HA -0.019 nan 4.420 nan 0.000 0.241 93 P C -0.847 176.212 177.300 -0.402 0.000 1.191 93 P CA 0.797 63.253 63.100 -1.073 0.000 0.771 93 P CB 0.108 31.343 31.700 -0.775 0.000 0.929 94 N N 0.177 118.753 118.700 -0.207 0.000 3.188 94 N HA 0.141 4.882 4.740 0.002 0.000 0.279 94 N C -0.441 175.034 175.510 -0.059 0.000 1.213 94 N CA -0.396 52.593 53.050 -0.102 0.000 1.138 94 N CB -0.352 38.090 38.487 -0.076 0.000 1.417 94 N HN 0.079 nan 8.380 nan 0.000 0.526 95 c N 1.614 120.199 118.600 -0.024 0.000 2.585 95 c HA 0.573 5.144 4.570 0.002 0.000 0.406 95 c C 1.015 175.059 174.090 -0.076 0.000 1.312 95 c CA -0.799 55.509 56.329 -0.035 0.000 1.924 95 c CB -1.077 41.514 42.510 0.135 0.000 2.578 95 c HN 0.559 nan 8.230 nan 0.000 0.580 96 A N 3.461 126.110 122.820 -0.284 0.000 2.355 96 A HA 0.842 5.163 4.320 0.002 0.000 0.317 96 A C -1.358 175.964 177.584 -0.437 0.000 1.094 96 A CA -0.349 51.572 52.037 -0.194 0.000 0.764 96 A CB 0.690 19.628 19.000 -0.103 0.000 1.230 96 A HN 0.821 nan 8.150 nan 0.000 0.448 97 Y N 0.553 120.872 120.300 0.032 0.000 2.477 97 Y HA 0.467 5.019 4.550 0.002 0.000 0.347 97 Y C 0.221 176.150 175.900 0.049 0.000 0.981 97 Y CA -0.661 57.465 58.100 0.045 0.000 1.033 97 Y CB 2.244 40.739 38.460 0.058 0.000 1.245 97 Y HN 0.709 nan 8.280 nan 0.000 0.455 98 K N 1.668 122.187 120.400 0.200 0.000 2.258 98 K HA 0.370 4.691 4.320 0.002 0.000 0.284 98 K C -0.905 175.800 176.600 0.175 0.000 1.051 98 K CA -0.170 56.206 56.287 0.148 0.000 0.923 98 K CB 0.635 33.194 32.500 0.099 0.000 1.046 98 K HN 0.700 nan 8.250 nan 0.000 0.474 99 T N 3.410 118.054 114.554 0.150 0.000 2.744 99 T HA 0.228 4.579 4.350 0.002 0.000 0.291 99 T C -0.901 173.857 174.700 0.097 0.000 0.957 99 T CA -0.332 61.860 62.100 0.153 0.000 1.002 99 T CB 1.183 70.152 68.868 0.169 0.000 0.919 99 T HN 0.544 nan 8.240 nan 0.000 0.468 100 T N 4.439 119.045 114.554 0.088 0.000 2.906 100 T HA 0.295 4.646 4.350 0.002 0.000 0.302 100 T C -0.422 174.302 174.700 0.040 0.000 1.002 100 T CA -0.754 61.379 62.100 0.055 0.000 0.988 100 T CB 1.502 70.403 68.868 0.056 0.000 0.972 100 T HN 0.366 nan 8.240 nan 0.000 0.447 101 Q N 1.916 121.723 119.800 0.012 0.000 2.293 101 Q HA 0.714 5.055 4.340 0.002 0.000 0.251 101 Q C -0.676 175.335 176.000 0.018 0.000 0.930 101 Q CA -0.174 55.632 55.803 0.005 0.000 0.893 101 Q CB 1.559 30.272 28.738 -0.042 0.000 1.215 101 Q HN 0.913 nan 8.270 nan 0.000 0.425 102 A N 3.782 126.620 122.820 0.031 0.000 2.609 102 A HA 0.578 4.899 4.320 0.002 0.000 0.291 102 A C -1.280 176.322 177.584 0.030 0.000 1.096 102 A CA -0.788 51.267 52.037 0.029 0.000 0.684 102 A CB 1.410 20.433 19.000 0.038 0.000 1.282 102 A HN 0.782 nan 8.150 nan 0.000 0.412 103 N N 1.308 120.019 118.700 0.018 0.000 2.479 103 N HA 0.460 5.201 4.740 0.002 0.000 0.261 103 N C -1.257 174.243 175.510 -0.016 0.000 0.979 103 N CA -0.220 52.830 53.050 -0.000 0.000 0.930 103 N CB 1.642 40.122 38.487 -0.012 0.000 1.172 103 N HN 0.563 nan 8.380 nan 0.000 0.499 104 K N 0.586 120.971 120.400 -0.024 0.000 2.509 104 K HA 0.375 4.696 4.320 0.002 0.000 0.266 104 K C -0.851 175.702 176.600 -0.077 0.000 0.987 104 K CA -0.775 55.504 56.287 -0.012 0.000 0.868 104 K CB 2.156 34.698 32.500 0.070 0.000 1.421 104 K HN 0.409 nan 8.250 nan 0.000 0.444 105 H N 1.667 120.762 119.070 0.042 0.000 2.683 105 H HA 0.199 4.757 4.556 0.003 0.000 0.339 105 H C 0.122 175.455 175.328 0.008 0.000 1.081 105 H CA -0.042 56.021 56.048 0.024 0.000 1.432 105 H CB 0.664 30.430 29.762 0.008 0.000 1.462 105 H HN 0.472 nan 8.280 nan 0.000 0.557 106 I N 0.472 121.095 120.570 0.087 0.000 2.566 106 I HA 0.478 4.649 4.170 0.002 0.000 0.303 106 I C -0.428 175.591 176.117 -0.163 0.000 0.983 106 I CA -0.790 60.492 61.300 -0.029 0.000 1.235 106 I CB 1.264 39.303 38.000 0.065 0.000 1.386 106 I HN 0.332 nan 8.210 nan 0.000 0.494 107 I N 6.128 126.464 120.570 -0.389 0.000 2.418 107 I HA 0.475 4.646 4.170 0.002 0.000 0.287 107 I C -0.397 175.414 176.117 -0.509 0.000 1.008 107 I CA -0.911 60.184 61.300 -0.342 0.000 1.104 107 I CB 1.888 39.731 38.000 -0.261 0.000 1.264 107 I HN 0.571 nan 8.210 nan 0.000 0.438 108 V N 2.715 122.447 119.914 -0.302 0.000 2.914 108 V HA 0.944 5.065 4.120 0.002 0.000 0.314 108 V C -0.141 175.885 176.094 -0.113 0.000 1.084 108 V CA -0.709 61.427 62.300 -0.274 0.000 0.963 108 V CB 1.744 33.423 31.823 -0.240 0.000 1.025 108 V HN 0.742 nan 8.190 nan 0.000 0.432 109 A N 1.926 124.711 122.820 -0.058 0.000 2.301 109 A HA 0.798 5.119 4.320 0.002 0.000 0.312 109 A C -0.156 177.362 177.584 -0.109 0.000 1.182 109 A CA -0.362 51.681 52.037 0.010 0.000 0.826 109 A CB 0.655 19.725 19.000 0.117 0.000 1.134 109 A HN 1.181 nan 8.150 nan 0.000 0.501 110 c N 1.240 119.745 118.600 -0.159 0.000 2.561 110 c HA 0.849 5.420 4.570 0.002 0.000 0.319 110 c C 0.085 173.844 174.090 -0.552 0.000 1.198 110 c CA -0.501 55.498 56.329 -0.550 0.000 1.665 110 c CB 0.958 42.831 42.510 -1.063 0.000 2.258 110 c HN 0.963 nan 8.230 nan 0.000 0.493 111 E N 0.069 119.990 120.200 -0.465 0.000 2.433 111 E HA 0.630 4.981 4.350 0.002 0.000 0.278 111 E C -0.254 176.356 176.600 0.017 0.000 0.976 111 E CA -0.324 56.023 56.400 -0.089 0.000 0.793 111 E CB 2.343 32.035 29.700 -0.012 0.000 1.311 111 E HN 1.275 nan 8.360 nan 0.000 0.460 112 G N 1.519 110.427 108.800 0.180 0.000 2.631 112 G HA2 -0.151 3.810 3.960 0.002 0.000 0.504 112 G HA3 -0.151 3.810 3.960 0.002 0.000 0.504 112 G C -1.138 173.862 174.900 0.166 0.000 1.306 112 G CA -0.563 44.613 45.100 0.126 0.000 0.897 112 G HN 0.453 nan 8.290 nan 0.000 0.520 113 N N 1.293 120.046 118.700 0.090 0.000 2.577 113 N HA 0.571 5.312 4.740 0.002 0.000 0.275 113 N C -1.690 173.847 175.510 0.045 0.000 1.091 113 N CA -1.002 52.088 53.050 0.068 0.000 0.843 113 N CB 1.143 39.653 38.487 0.038 0.000 1.295 113 N HN 0.735 nan 8.380 nan 0.000 0.530 114 P HA 0.157 nan 4.420 nan 0.000 0.274 114 P C -0.908 176.453 177.300 0.101 0.000 1.237 114 P CA -0.198 62.937 63.100 0.059 0.000 0.793 114 P CB 0.667 32.386 31.700 0.033 0.000 0.977 115 Y N 2.144 122.410 120.300 -0.057 0.000 2.539 115 Y HA 0.342 4.893 4.550 0.001 0.000 0.352 115 Y C 0.176 176.009 175.900 -0.111 0.000 1.004 115 Y CA -0.342 57.709 58.100 -0.081 0.000 1.278 115 Y CB -0.206 38.194 38.460 -0.101 0.000 1.136 115 Y HN 0.228 nan 8.280 nan 0.000 0.528 116 V N 4.021 123.772 119.914 -0.273 0.000 3.102 116 V HA 0.743 4.864 4.120 0.002 0.000 0.312 116 V C -2.956 172.885 176.094 -0.421 0.000 1.135 116 V CA -3.350 58.778 62.300 -0.287 0.000 1.022 116 V CB 2.014 33.745 31.823 -0.152 0.000 1.056 116 V HN 0.452 nan 8.190 nan 0.000 0.436 117 P HA 0.295 nan 4.420 nan 0.000 0.271 117 P C 0.436 177.340 177.300 -0.660 0.000 1.216 117 P CA 0.264 62.894 63.100 -0.783 0.000 0.771 117 P CB 1.056 31.896 31.700 -1.433 0.000 0.864 118 V N -0.266 119.435 119.914 -0.355 0.000 3.451 118 V HA 0.385 4.506 4.120 0.002 0.000 0.288 118 V C -0.059 176.200 176.094 0.276 0.000 1.502 118 V CA 0.285 62.583 62.300 -0.003 0.000 1.026 118 V CB -0.774 31.052 31.823 0.005 0.000 0.840 118 V HN 0.593 nan 8.190 nan 0.000 0.437 119 H N -0.266 118.883 119.070 0.131 0.000 3.086 119 H HA 0.566 5.123 4.556 0.002 0.000 0.353 119 H C -2.013 173.448 175.328 0.223 0.000 1.134 119 H CA -0.884 55.307 56.048 0.237 0.000 1.248 119 H CB 1.819 31.634 29.762 0.088 0.000 1.878 119 H HN 0.145 nan 8.280 nan 0.000 0.527 120 F N 4.492 124.084 119.950 -0.597 0.000 2.404 120 F HA 0.229 4.757 4.527 0.001 0.000 0.358 120 F C 0.419 175.673 175.800 -0.909 0.000 1.120 120 F CA -0.088 57.510 58.000 -0.672 0.000 1.144 120 F CB 1.012 39.380 39.000 -1.054 0.000 1.133 120 F HN 0.789 nan 8.300 nan 0.000 0.495 121 D N 3.479 123.333 120.400 -0.909 0.000 2.338 121 D HA 0.386 5.027 4.640 0.002 0.000 0.224 121 D C -0.366 175.774 176.300 -0.265 0.000 0.967 121 D CA 1.014 54.758 54.000 -0.427 0.000 0.896 121 D CB 0.531 41.222 40.800 -0.182 0.000 1.028 121 D HN 0.585 nan 8.370 nan 0.000 0.493 122 A N -1.011 121.516 122.820 -0.489 0.000 2.567 122 A HA 0.571 4.892 4.320 0.002 0.000 0.291 122 A C -1.351 176.123 177.584 -0.183 0.000 1.048 122 A CA -0.329 51.606 52.037 -0.169 0.000 0.661 122 A CB 0.834 19.774 19.000 -0.099 0.000 1.288 122 A HN 0.134 nan 8.150 nan 0.000 0.424 123 S N -0.346 115.396 115.700 0.070 0.000 2.526 123 S HA 0.894 5.365 4.470 0.002 0.000 0.293 123 S C -0.186 174.459 174.600 0.075 0.000 1.092 123 S CA 0.023 58.284 58.200 0.101 0.000 0.980 123 S CB 1.156 64.487 63.200 0.218 0.000 1.048 123 S HN 2.280 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.967 119.914 0.088 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.350 62.300 0.083 0.000 1.235 124 V CB 0.000 31.844 31.823 0.035 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556