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 1jn4_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 0.000 176.613 176.600 0.021 0.000 0.988 1 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1 K CB 0.000 32.511 32.500 0.018 0.000 1.064 2 E N 1.996 122.210 120.200 0.023 0.000 2.376 2 E HA 0.067 4.460 4.350 0.072 0.000 0.266 2 E C -0.086 176.536 176.600 0.036 0.000 1.009 2 E CA -0.026 56.391 56.400 0.029 0.000 0.902 2 E CB 0.615 30.331 29.700 0.028 0.000 0.972 2 E HN 0.578 nan 8.360 nan 0.000 0.439 3 T N 1.399 115.978 114.554 0.041 0.000 2.813 3 T HA 0.280 4.674 4.350 0.072 0.000 0.297 3 T C 1.158 175.896 174.700 0.064 0.000 1.036 3 T CA -0.115 62.012 62.100 0.046 0.000 1.044 3 T CB 1.454 70.348 68.868 0.043 0.000 0.993 3 T HN 0.527 nan 8.240 nan 0.000 0.535 4 A N 1.246 124.107 122.820 0.067 0.000 1.930 4 A HA 0.268 4.631 4.320 0.072 0.000 0.217 4 A C 2.658 180.320 177.584 0.130 0.000 1.175 4 A CA 1.521 53.615 52.037 0.096 0.000 0.627 4 A CB -1.471 17.576 19.000 0.079 0.000 0.815 4 A HN 1.241 nan 8.150 nan 0.000 0.443 5 A N -0.097 122.778 122.820 0.091 0.000 1.933 5 A HA 0.189 4.552 4.320 0.072 0.000 0.218 5 A C 2.461 180.141 177.584 0.159 0.000 1.175 5 A CA 1.939 54.037 52.037 0.103 0.000 0.628 5 A CB -0.885 18.139 19.000 0.040 0.000 0.814 5 A HN 0.986 nan 8.150 nan 0.000 0.444 6 A N -0.247 122.640 122.820 0.113 0.000 1.930 6 A HA -0.124 4.239 4.320 0.072 0.000 0.217 6 A C 2.117 179.765 177.584 0.105 0.000 1.175 6 A CA 1.882 53.979 52.037 0.100 0.000 0.627 6 A CB -0.404 18.634 19.000 0.064 0.000 0.815 6 A HN 0.547 nan 8.150 nan 0.000 0.443 7 K N -1.383 119.082 120.400 0.109 0.000 2.097 7 K HA -0.141 4.223 4.320 0.072 0.000 0.205 7 K C 1.772 178.433 176.600 0.102 0.000 1.050 7 K CA 1.515 57.852 56.287 0.083 0.000 0.938 7 K CB -0.328 32.224 32.500 0.087 0.000 0.718 7 K HN 0.415 nan 8.250 nan 0.000 0.442 8 F N 2.080 122.081 119.950 0.085 0.000 2.134 8 F HA -0.160 4.404 4.527 0.062 0.000 0.299 8 F C 1.797 177.674 175.800 0.127 0.000 1.097 8 F CA 1.688 59.787 58.000 0.164 0.000 1.264 8 F CB 0.050 39.132 39.000 0.137 0.000 1.001 8 F HN 0.116 nan 8.300 nan 0.000 0.479 9 E N -0.095 120.228 120.200 0.205 0.000 2.107 9 E HA -0.219 4.174 4.350 0.072 0.000 0.191 9 E C 2.302 178.897 176.600 -0.008 0.000 0.982 9 E CA 0.889 57.355 56.400 0.110 0.000 0.809 9 E CB -0.241 29.560 29.700 0.169 0.000 0.756 9 E HN 0.411 nan 8.360 nan 0.000 0.459 10 R N 1.010 121.500 120.500 -0.018 0.000 2.092 10 R HA -0.148 4.235 4.340 0.072 0.000 0.231 10 R C 2.005 178.248 176.300 -0.096 0.000 1.119 10 R CA 1.440 57.519 56.100 -0.035 0.000 0.970 10 R CB 0.111 30.395 30.300 -0.027 0.000 0.864 10 R HN 0.174 nan 8.270 nan 0.000 0.440 11 Q N -1.455 118.173 119.800 -0.287 0.000 2.250 11 Q HA -0.033 4.350 4.340 0.072 0.000 0.200 11 Q C 0.830 176.208 176.000 -1.037 0.000 0.941 11 Q CA 0.744 56.154 55.803 -0.654 0.000 0.872 11 Q CB 0.525 28.707 28.738 -0.927 0.000 0.965 11 Q HN 0.583 nan 8.270 nan 0.000 0.480 12 H N -1.807 116.951 119.070 -0.521 0.000 3.058 12 H HA 0.274 4.878 4.556 0.079 0.000 0.266 12 H C -0.037 175.123 175.328 -0.280 0.000 1.135 12 H CA -0.003 55.665 56.048 -0.634 0.000 1.174 12 H CB 0.958 30.086 29.762 -1.056 0.000 1.581 12 H HN 0.089 nan 8.280 nan 0.000 0.553 13 M N 1.240 120.832 119.600 -0.013 0.000 2.268 13 M HA 0.234 4.757 4.480 0.072 0.000 0.344 13 M C -0.493 175.891 176.300 0.141 0.000 1.106 13 M CA -0.234 55.123 55.300 0.095 0.000 1.010 13 M CB 1.925 34.593 32.600 0.114 0.000 1.649 13 M HN -0.046 nan 8.290 nan 0.000 0.443 14 D N 1.037 121.532 120.400 0.158 0.000 2.978 14 D HA 0.257 4.940 4.640 0.072 0.000 0.268 14 D C 0.212 176.658 176.300 0.243 0.000 1.252 14 D CA 0.073 54.179 54.000 0.177 0.000 0.771 14 D CB 0.684 41.615 40.800 0.218 0.000 1.361 14 D HN 0.450 nan 8.370 nan 0.000 0.558 15 S N -0.863 114.929 115.700 0.153 0.000 2.423 15 S HA -0.077 4.436 4.470 0.072 0.000 0.231 15 S C 1.307 175.963 174.600 0.093 0.000 1.014 15 S CA 0.255 58.534 58.200 0.133 0.000 0.965 15 S CB 0.073 63.330 63.200 0.095 0.000 0.785 15 S HN 0.283 nan 8.310 nan 0.000 0.495 16 S N 2.208 117.950 115.700 0.069 0.000 3.870 16 S HA 0.324 4.837 4.470 0.072 0.000 0.198 16 S C 0.105 174.705 174.600 0.001 0.000 1.336 16 S CA 0.008 58.224 58.200 0.028 0.000 1.049 16 S CB -0.684 62.524 63.200 0.014 0.000 1.412 16 S HN 0.512 nan 8.310 nan 0.000 0.448 17 T N -0.574 113.968 114.554 -0.020 0.000 3.248 17 T HA 0.037 4.431 4.350 0.072 0.000 0.400 17 T C 0.635 175.238 174.700 -0.162 0.000 1.758 17 T CA -0.387 61.645 62.100 -0.113 0.000 1.080 17 T CB -0.116 68.639 68.868 -0.187 0.000 1.694 17 T HN 0.116 nan 8.240 nan 0.000 0.483 18 S N 1.779 117.388 115.700 -0.152 0.000 2.436 18 S HA 0.582 5.095 4.470 0.072 0.000 0.228 18 S C 0.902 175.382 174.600 -0.200 0.000 1.014 18 S CA 0.445 58.582 58.200 -0.105 0.000 0.950 18 S CB 0.112 63.276 63.200 -0.060 0.000 0.784 18 S HN 1.347 nan 8.310 nan 0.000 0.504 19 A N 0.256 122.843 122.820 -0.387 0.000 2.601 19 A HA 0.773 5.137 4.320 0.072 0.000 0.291 19 A C -1.176 176.061 177.584 -0.579 0.000 1.075 19 A CA -0.393 51.378 52.037 -0.442 0.000 0.671 19 A CB 0.465 19.357 19.000 -0.179 0.000 1.277 19 A HN 0.477 nan 8.150 nan 0.000 0.417 20 A N 1.283 123.739 122.820 -0.606 0.000 2.922 20 A HA 0.537 4.900 4.320 0.072 0.000 0.298 20 A C 1.023 178.413 177.584 -0.324 0.000 1.588 20 A CA 0.416 51.974 52.037 -0.798 0.000 1.288 20 A CB -1.070 17.142 19.000 -1.313 0.000 1.130 20 A HN 1.047 nan 8.150 nan 0.000 0.557 21 S N 1.228 116.817 115.700 -0.186 0.000 2.404 21 S HA -0.112 4.402 4.470 0.072 0.000 0.216 21 S C 1.489 176.075 174.600 -0.024 0.000 1.039 21 S CA 1.223 59.374 58.200 -0.082 0.000 1.062 21 S CB -0.516 62.650 63.200 -0.055 0.000 1.046 21 S HN 0.907 nan 8.310 nan 0.000 0.415 22 S N 1.769 117.482 115.700 0.022 0.000 2.573 22 S HA 0.004 4.517 4.470 0.072 0.000 0.297 22 S C 1.233 175.884 174.600 0.085 0.000 1.280 22 S CA 0.110 58.341 58.200 0.052 0.000 1.061 22 S CB 0.402 63.641 63.200 0.065 0.000 0.812 22 S HN 0.494 nan 8.310 nan 0.000 0.500 23 S N 3.619 119.359 115.700 0.066 0.000 2.555 23 S HA -0.003 4.510 4.470 0.072 0.000 0.230 23 S C 1.369 176.034 174.600 0.108 0.000 0.978 23 S CA 0.388 58.637 58.200 0.082 0.000 0.934 23 S CB -0.343 62.891 63.200 0.056 0.000 0.766 23 S HN 0.823 nan 8.310 nan 0.000 0.533 24 N N 0.156 118.913 118.700 0.095 0.000 2.412 24 N HA -0.001 4.782 4.740 0.072 0.000 0.184 24 N C 1.114 176.671 175.510 0.079 0.000 1.101 24 N CA 0.036 53.132 53.050 0.077 0.000 0.881 24 N CB -0.152 38.359 38.487 0.040 0.000 0.969 24 N HN 0.536 nan 8.380 nan 0.000 0.459 25 Y N 1.536 121.830 120.300 -0.009 0.000 2.002 25 Y HA -0.413 4.178 4.550 0.068 0.000 0.268 25 Y C 2.578 178.446 175.900 -0.054 0.000 1.177 25 Y CA 2.079 60.154 58.100 -0.042 0.000 1.111 25 Y CB -0.744 37.697 38.460 -0.032 0.000 0.952 25 Y HN 0.111 nan 8.280 nan 0.000 0.491 26 c N 1.147 119.817 118.600 0.117 0.000 2.413 26 c HA -0.228 4.386 4.570 0.072 0.000 0.277 26 c C 2.495 176.514 174.090 -0.119 0.000 1.265 26 c CA 1.370 57.698 56.329 -0.003 0.000 1.752 26 c CB -1.462 41.140 42.510 0.154 0.000 1.998 26 c HN 0.678 nan 8.230 nan 0.000 0.489 27 N N 0.566 119.287 118.700 0.035 0.000 2.142 27 N HA -0.120 4.663 4.740 0.072 0.000 0.186 27 N C 1.829 177.314 175.510 -0.040 0.000 1.023 27 N CA 1.115 54.222 53.050 0.095 0.000 0.852 27 N CB -0.513 38.049 38.487 0.124 0.000 0.998 27 N HN 0.620 nan 8.380 nan 0.000 0.424 28 Q N 0.635 120.361 119.800 -0.123 0.000 1.993 28 Q HA 0.015 4.398 4.340 0.072 0.000 0.202 28 Q C 2.168 178.008 176.000 -0.266 0.000 0.984 28 Q CA 0.972 56.668 55.803 -0.179 0.000 0.837 28 Q CB -0.366 28.241 28.738 -0.218 0.000 0.902 28 Q HN 0.370 nan 8.270 nan 0.000 0.423 29 M N -0.043 119.277 119.600 -0.466 0.000 2.117 29 M HA -0.093 4.430 4.480 0.072 0.000 0.262 29 M C 2.042 178.174 176.300 -0.281 0.000 1.065 29 M CA 1.163 56.121 55.300 -0.570 0.000 1.114 29 M CB -0.746 31.146 32.600 -1.180 0.000 1.361 29 M HN 0.204 nan 8.290 nan 0.000 0.408 30 M N -0.399 119.078 119.600 -0.204 0.000 2.358 30 M HA -0.150 4.373 4.480 0.072 0.000 0.264 30 M C 1.958 178.217 176.300 -0.068 0.000 1.064 30 M CA 1.299 56.511 55.300 -0.147 0.000 1.093 30 M CB -1.105 31.230 32.600 -0.443 0.000 1.401 30 M HN 0.300 nan 8.290 nan 0.000 0.440 31 K N -0.599 119.758 120.400 -0.070 0.000 2.202 31 K HA 0.031 4.394 4.320 0.072 0.000 0.201 31 K C 2.038 178.607 176.600 -0.051 0.000 1.051 31 K CA 0.685 56.955 56.287 -0.029 0.000 0.977 31 K CB 0.361 32.850 32.500 -0.020 0.000 0.792 31 K HN 0.086 nan 8.250 nan 0.000 0.469 32 S N 0.958 116.599 115.700 -0.099 0.000 2.368 32 S HA -0.019 4.494 4.470 0.072 0.000 0.224 32 S C 1.457 176.011 174.600 -0.076 0.000 1.029 32 S CA 0.935 59.073 58.200 -0.102 0.000 0.988 32 S CB -0.028 63.073 63.200 -0.165 0.000 0.838 32 S HN 0.248 nan 8.310 nan 0.000 0.462 33 R N 1.732 122.191 120.500 -0.069 0.000 2.325 33 R HA 0.233 4.617 4.340 0.072 0.000 0.214 33 R C -0.175 176.109 176.300 -0.027 0.000 0.961 33 R CA -0.103 55.978 56.100 -0.032 0.000 1.086 33 R CB -1.150 29.167 30.300 0.029 0.000 1.037 33 R HN 0.296 nan 8.270 nan 0.000 0.493 34 N N 0.333 119.020 118.700 -0.022 0.000 2.754 34 N HA -0.169 4.614 4.740 0.072 0.000 0.248 34 N C 0.037 175.544 175.510 -0.005 0.000 1.093 34 N CA 0.575 53.621 53.050 -0.006 0.000 0.699 34 N CB -1.503 36.980 38.487 -0.007 0.000 1.016 34 N HN 0.304 nan 8.380 nan 0.000 0.552 35 L N -0.679 120.540 121.223 -0.006 0.000 2.667 35 L HA 0.162 4.546 4.340 0.072 0.000 0.232 35 L C 1.179 178.083 176.870 0.055 0.000 1.138 35 L CA 0.879 55.713 54.840 -0.010 0.000 0.921 35 L CB 0.165 42.184 42.059 -0.068 0.000 1.180 35 L HN 0.283 nan 8.230 nan 0.000 0.487 36 T N -4.917 109.695 114.554 0.097 0.000 3.393 36 T HA 0.137 4.530 4.350 0.072 0.000 0.298 36 T C 1.133 175.965 174.700 0.219 0.000 1.004 36 T CA -0.493 61.721 62.100 0.190 0.000 0.956 36 T CB 0.367 69.379 68.868 0.240 0.000 1.182 36 T HN 0.115 nan 8.240 nan 0.000 0.497 37 K N 2.511 122.981 120.400 0.116 0.000 1.990 37 K HA -0.149 4.215 4.320 0.072 0.000 0.225 37 K C 0.815 177.499 176.600 0.141 0.000 1.053 37 K CA 2.175 58.523 56.287 0.102 0.000 0.982 37 K CB -0.488 32.031 32.500 0.033 0.000 0.734 37 K HN 0.254 nan 8.250 nan 0.000 0.448 38 D N 0.425 120.792 120.400 -0.054 0.000 2.599 38 D HA 0.207 4.891 4.640 0.072 0.000 0.249 38 D C -0.830 174.990 176.300 -0.800 0.000 1.313 38 D CA -0.182 53.657 54.000 -0.268 0.000 0.815 38 D CB 0.492 41.224 40.800 -0.113 0.000 1.077 38 D HN 0.416 nan 8.370 nan 0.000 0.492 39 R N -1.756 118.282 120.500 -0.769 0.000 4.584 39 R HA 0.154 4.538 4.340 0.072 0.000 0.251 39 R C -1.391 174.828 176.300 -0.135 0.000 0.957 39 R CA -0.705 55.021 56.100 -0.624 0.000 1.195 39 R CB -0.973 29.106 30.300 -0.368 0.000 1.233 39 R HN -0.140 nan 8.270 nan 0.000 0.630 40 c N 2.866 121.479 118.600 0.022 0.000 2.651 40 c HA 0.227 4.841 4.570 0.072 0.000 0.410 40 c C 0.520 174.686 174.090 0.128 0.000 1.372 40 c CA -0.420 55.999 56.329 0.150 0.000 1.707 40 c CB -0.204 42.367 42.510 0.101 0.000 2.501 40 c HN 0.515 nan 8.230 nan 0.000 0.598 41 K N 4.401 124.904 120.400 0.172 0.000 2.402 41 K HA 0.062 4.425 4.320 0.072 0.000 0.285 41 K C -1.376 175.349 176.600 0.208 0.000 1.054 41 K CA -0.795 55.558 56.287 0.110 0.000 1.001 41 K CB 0.994 33.513 32.500 0.032 0.000 0.946 41 K HN 0.407 nan 8.250 nan 0.000 0.473 42 P HA -0.140 nan 4.420 nan 0.000 0.214 42 P C -0.080 177.320 177.300 0.167 0.000 1.163 42 P CA 0.822 63.998 63.100 0.126 0.000 0.883 42 P CB 0.268 32.005 31.700 0.060 0.000 0.788 43 V N -0.733 119.237 119.914 0.093 0.000 2.638 43 V HA 0.530 4.694 4.120 0.072 0.000 0.306 43 V C -0.624 175.440 176.094 -0.051 0.000 1.052 43 V CA -0.599 61.730 62.300 0.049 0.000 0.885 43 V CB 1.601 33.447 31.823 0.039 0.000 0.999 43 V HN -0.028 nan 8.190 nan 0.000 0.424 44 N N 1.465 120.077 118.700 -0.147 0.000 2.369 44 N HA 0.584 5.367 4.740 0.072 0.000 0.287 44 N C -1.065 174.154 175.510 -0.485 0.000 1.067 44 N CA -0.258 52.577 53.050 -0.359 0.000 0.888 44 N CB 2.355 40.520 38.487 -0.536 0.000 1.616 44 N HN 0.665 nan 8.380 nan 0.000 0.482 45 T N 2.516 116.686 114.554 -0.641 0.000 2.824 45 T HA 0.514 4.908 4.350 0.072 0.000 0.280 45 T C -0.922 173.320 174.700 -0.765 0.000 0.995 45 T CA -0.127 61.564 62.100 -0.682 0.000 1.009 45 T CB 0.272 68.546 68.868 -0.990 0.000 0.955 45 T HN 0.230 nan 8.240 nan 0.000 0.452 46 F N 1.635 121.415 119.950 -0.285 0.000 2.458 46 F HA 0.548 5.127 4.527 0.088 0.000 0.336 46 F C 0.003 175.548 175.800 -0.425 0.000 1.114 46 F CA -1.049 56.786 58.000 -0.275 0.000 0.987 46 F CB 1.490 40.441 39.000 -0.083 0.000 1.130 46 F HN 0.186 nan 8.300 nan 0.000 0.458 47 V N 3.744 123.573 119.914 -0.143 0.000 2.394 47 V HA 0.231 4.395 4.120 0.072 0.000 0.282 47 V C -0.074 175.913 176.094 -0.179 0.000 1.031 47 V CA -0.765 61.442 62.300 -0.155 0.000 0.881 47 V CB 1.059 32.922 31.823 0.067 0.000 0.982 47 V HN 0.630 nan 8.190 nan 0.000 0.451 48 H N 3.357 122.479 119.070 0.087 0.000 2.540 48 H HA 0.467 5.070 4.556 0.078 0.000 0.264 48 H C -0.055 175.304 175.328 0.052 0.000 1.427 48 H CA -0.261 55.822 56.048 0.058 0.000 1.103 48 H CB 0.220 29.991 29.762 0.015 0.000 1.572 48 H HN 0.589 nan 8.280 nan 0.000 0.511 49 E N 0.703 120.985 120.200 0.137 0.000 2.339 49 E HA 0.252 4.645 4.350 0.072 0.000 0.262 49 E C 0.177 176.838 176.600 0.101 0.000 0.934 49 E CA -0.768 55.696 56.400 0.106 0.000 0.802 49 E CB 1.845 31.599 29.700 0.089 0.000 1.275 49 E HN 0.301 nan 8.360 nan 0.000 0.427 50 S N 0.169 115.917 115.700 0.080 0.000 2.579 50 S HA 0.008 4.522 4.470 0.072 0.000 0.275 50 S C 1.188 175.836 174.600 0.080 0.000 1.345 50 S CA -0.512 57.731 58.200 0.072 0.000 1.031 50 S CB 0.559 63.791 63.200 0.054 0.000 0.892 50 S HN 0.510 nan 8.310 nan 0.000 0.529 51 L N 2.397 123.669 121.223 0.081 0.000 2.083 51 L HA 0.027 4.410 4.340 0.072 0.000 0.209 51 L C 2.558 179.464 176.870 0.061 0.000 1.083 51 L CA 2.307 57.201 54.840 0.090 0.000 0.752 51 L CB -1.589 40.521 42.059 0.085 0.000 0.899 51 L HN 0.955 nan 8.230 nan 0.000 0.433 52 A N -0.875 121.972 122.820 0.045 0.000 1.908 52 A HA -0.240 4.123 4.320 0.072 0.000 0.218 52 A C 2.035 179.633 177.584 0.023 0.000 1.181 52 A CA 1.997 54.051 52.037 0.028 0.000 0.627 52 A CB -0.830 18.185 19.000 0.026 0.000 0.818 52 A HN 0.508 nan 8.150 nan 0.000 0.445 53 D N -0.582 119.839 120.400 0.036 0.000 2.117 53 D HA -0.073 4.610 4.640 0.072 0.000 0.198 53 D C 2.070 178.387 176.300 0.028 0.000 0.982 53 D CA 1.296 55.317 54.000 0.034 0.000 0.828 53 D CB -0.269 40.559 40.800 0.047 0.000 0.967 53 D HN 0.195 nan 8.370 nan 0.000 0.464 54 V N 0.709 120.654 119.914 0.051 0.000 2.358 54 V HA -0.224 3.939 4.120 0.072 0.000 0.246 54 V C 2.345 178.429 176.094 -0.016 0.000 1.047 54 V CA 1.512 63.847 62.300 0.059 0.000 1.035 54 V CB -0.485 31.430 31.823 0.153 0.000 0.658 54 V HN 0.214 nan 8.190 nan 0.000 0.452 55 Q N -0.157 119.628 119.800 -0.025 0.000 2.226 55 Q HA -0.121 4.263 4.340 0.072 0.000 0.204 55 Q C 2.348 178.288 176.000 -0.099 0.000 0.975 55 Q CA 1.478 57.232 55.803 -0.083 0.000 0.866 55 Q CB -0.373 28.336 28.738 -0.048 0.000 0.915 55 Q HN 0.680 nan 8.270 nan 0.000 0.440 56 A N 0.383 123.163 122.820 -0.066 0.000 2.019 56 A HA -0.110 4.253 4.320 0.072 0.000 0.219 56 A C 2.249 179.751 177.584 -0.136 0.000 1.164 56 A CA 0.901 52.892 52.037 -0.078 0.000 0.644 56 A CB -0.488 18.489 19.000 -0.037 0.000 0.805 56 A HN 0.212 nan 8.150 nan 0.000 0.449 57 V N -0.697 119.136 119.914 -0.135 0.000 2.546 57 V HA -0.338 3.825 4.120 0.072 0.000 0.254 57 V C 2.301 178.240 176.094 -0.259 0.000 1.076 57 V CA 1.896 64.096 62.300 -0.167 0.000 1.087 57 V CB -1.163 30.601 31.823 -0.098 0.000 0.674 57 V HN 0.716 nan 8.190 nan 0.000 0.470 58 c N 0.717 119.113 118.600 -0.340 0.000 2.485 58 c HA -0.014 4.599 4.570 0.072 0.000 0.283 58 c C 2.179 175.811 174.090 -0.763 0.000 1.478 58 c CA 1.004 56.941 56.329 -0.653 0.000 1.741 58 c CB -1.692 40.547 42.510 -0.452 0.000 1.675 58 c HN 0.702 nan 8.230 nan 0.000 0.573 59 S N -1.499 113.951 115.700 -0.417 0.000 2.663 59 S HA 0.211 4.724 4.470 0.072 0.000 0.243 59 S C 0.345 174.827 174.600 -0.197 0.000 1.009 59 S CA -0.346 57.696 58.200 -0.263 0.000 0.988 59 S CB 0.223 63.345 63.200 -0.131 0.000 0.896 59 S HN 0.683 nan 8.310 nan 0.000 0.502 60 Q N 1.717 121.346 119.800 -0.285 0.000 3.076 60 Q HA 0.381 4.765 4.340 0.072 0.000 0.212 60 Q C -0.127 175.766 176.000 -0.178 0.000 1.168 60 Q CA -0.636 54.822 55.803 -0.576 0.000 0.333 60 Q CB 0.235 28.352 28.738 -1.035 0.000 5.777 60 Q HN 0.224 nan 8.270 nan 0.000 0.315 61 K N 2.262 122.535 120.400 -0.213 0.000 2.278 61 K HA 0.047 4.411 4.320 0.072 0.000 0.289 61 K C -0.648 175.977 176.600 0.042 0.000 1.080 61 K CA 0.048 56.398 56.287 0.105 0.000 0.934 61 K CB -0.078 32.514 32.500 0.154 0.000 1.093 61 K HN 0.336 nan 8.250 nan 0.000 0.459 62 N N 3.893 122.589 118.700 -0.008 0.000 2.475 62 N HA 0.079 4.863 4.740 0.072 0.000 0.267 62 N C -0.629 174.721 175.510 -0.266 0.000 1.169 62 N CA -0.318 52.490 53.050 -0.402 0.000 0.947 62 N CB 0.694 39.013 38.487 -0.280 0.000 1.061 62 N HN 0.340 nan 8.380 nan 0.000 0.466 63 V N 0.288 120.004 119.914 -0.331 0.000 3.160 63 V HA 0.817 4.980 4.120 0.072 0.000 0.310 63 V C -0.097 175.884 176.094 -0.189 0.000 1.181 63 V CA -1.228 60.956 62.300 -0.193 0.000 1.047 63 V CB 0.914 32.654 31.823 -0.139 0.000 1.068 63 V HN 0.694 nan 8.190 nan 0.000 0.441 64 A N 0.205 122.952 122.820 -0.123 0.000 2.371 64 A HA 0.612 4.976 4.320 0.072 0.000 0.257 64 A C 0.277 177.806 177.584 -0.093 0.000 1.089 64 A CA -0.097 51.880 52.037 -0.100 0.000 0.794 64 A CB 0.043 19.002 19.000 -0.069 0.000 1.029 64 A HN 1.139 nan 8.150 nan 0.000 0.488 65 c N 1.176 119.726 118.600 -0.082 0.000 2.382 65 c HA 0.354 4.967 4.570 0.072 0.000 0.363 65 c C 2.009 176.071 174.090 -0.047 0.000 1.213 65 c CA -0.471 55.819 56.329 -0.065 0.000 2.363 65 c CB 1.014 43.483 42.510 -0.068 0.000 2.397 65 c HN 1.133 nan 8.230 nan 0.000 0.573 66 K N 2.131 122.513 120.400 -0.029 0.000 2.020 66 K HA -0.172 4.191 4.320 0.072 0.000 0.212 66 K C 1.690 178.272 176.600 -0.030 0.000 1.050 66 K CA 2.256 58.533 56.287 -0.017 0.000 0.929 66 K CB -0.229 32.279 32.500 0.014 0.000 0.714 66 K HN 0.822 nan 8.250 nan 0.000 0.443 67 N N -0.514 118.156 118.700 -0.050 0.000 2.666 67 N HA -0.038 4.745 4.740 0.072 0.000 0.194 67 N C 0.918 176.400 175.510 -0.046 0.000 1.220 67 N CA 1.229 54.247 53.050 -0.054 0.000 0.928 67 N CB -0.044 38.392 38.487 -0.085 0.000 0.997 67 N HN 0.344 nan 8.380 nan 0.000 0.447 68 G N -1.379 107.395 108.800 -0.043 0.000 2.225 68 G HA2 -0.339 3.664 3.960 0.072 0.000 0.254 68 G HA3 -0.339 3.664 3.960 0.072 0.000 0.254 68 G C -0.033 174.841 174.900 -0.043 0.000 0.988 68 G CA 0.339 45.416 45.100 -0.039 0.000 0.625 68 G HN 0.540 nan 8.290 nan 0.000 0.527 69 Q N 0.071 119.842 119.800 -0.049 0.000 2.535 69 Q HA 0.473 4.857 4.340 0.072 0.000 0.228 69 Q C 1.264 177.229 176.000 -0.058 0.000 1.062 69 Q CA 0.904 56.680 55.803 -0.045 0.000 0.967 69 Q CB 0.357 29.069 28.738 -0.044 0.000 1.273 69 Q HN 0.503 nan 8.270 nan 0.000 0.554 70 T N -2.230 112.291 114.554 -0.055 0.000 3.331 70 T HA 0.119 4.512 4.350 0.072 0.000 0.282 70 T C 0.115 174.748 174.700 -0.111 0.000 1.010 70 T CA -0.605 61.442 62.100 -0.088 0.000 0.928 70 T CB -0.274 68.550 68.868 -0.072 0.000 1.154 70 T HN 0.618 nan 8.240 nan 0.000 0.516 71 N N 0.342 118.999 118.700 -0.072 0.000 2.380 71 N HA 0.164 4.947 4.740 0.072 0.000 0.255 71 N C -0.421 175.041 175.510 -0.080 0.000 1.158 71 N CA -0.401 52.651 53.050 0.002 0.000 0.878 71 N CB -0.461 38.093 38.487 0.112 0.000 1.138 71 N HN 0.282 nan 8.380 nan 0.000 0.509 72 c N 0.459 118.893 118.600 -0.277 0.000 2.358 72 c HA 0.608 5.222 4.570 0.072 0.000 0.354 72 c C -0.715 173.025 174.090 -0.584 0.000 1.183 72 c CA -0.293 55.887 56.329 -0.249 0.000 2.150 72 c CB -0.006 42.406 42.510 -0.164 0.000 2.361 72 c HN 0.435 nan 8.230 nan 0.000 0.535 73 Y N 0.683 120.919 120.300 -0.106 0.000 2.470 73 Y HA 0.425 5.018 4.550 0.071 0.000 0.341 73 Y C -0.069 175.751 175.900 -0.133 0.000 1.021 73 Y CA -0.430 57.603 58.100 -0.112 0.000 1.025 73 Y CB 1.183 39.567 38.460 -0.126 0.000 1.266 73 Y HN 0.566 nan 8.280 nan 0.000 0.448 74 Q N 2.351 122.146 119.800 -0.009 0.000 2.271 74 Q HA 0.428 4.812 4.340 0.072 0.000 0.258 74 Q C -0.514 175.465 176.000 -0.034 0.000 0.936 74 Q CA -0.743 55.043 55.803 -0.030 0.000 0.909 74 Q CB 1.444 30.158 28.738 -0.040 0.000 1.253 74 Q HN 0.830 nan 8.270 nan 0.000 0.440 75 S N 3.381 119.086 115.700 0.007 0.000 2.549 75 S HA 0.038 4.551 4.470 0.072 0.000 0.283 75 S C 0.532 175.235 174.600 0.171 0.000 1.320 75 S CA -0.318 57.897 58.200 0.024 0.000 1.058 75 S CB 0.312 63.560 63.200 0.080 0.000 0.882 75 S HN 0.624 nan 8.310 nan 0.000 0.498 76 Y N 2.468 122.844 120.300 0.126 0.000 2.242 76 Y HA 0.060 4.653 4.550 0.072 0.000 0.291 76 Y C 1.619 177.670 175.900 0.251 0.000 1.137 76 Y CA 0.192 58.363 58.100 0.118 0.000 1.181 76 Y CB -0.796 37.709 38.460 0.075 0.000 0.989 76 Y HN 0.598 nan 8.280 nan 0.000 0.527 77 S N -0.508 115.418 115.700 0.377 0.000 2.651 77 S HA 0.385 4.899 4.470 0.072 0.000 0.291 77 S C 0.239 174.863 174.600 0.039 0.000 1.141 77 S CA -0.726 57.611 58.200 0.229 0.000 1.027 77 S CB 1.443 64.722 63.200 0.133 0.000 1.043 77 S HN 0.288 nan 8.310 nan 0.000 0.530 78 T N -0.006 114.403 114.554 -0.241 0.000 2.868 78 T HA 0.602 4.995 4.350 0.072 0.000 0.292 78 T C -0.204 174.429 174.700 -0.112 0.000 1.028 78 T CA -0.499 61.370 62.100 -0.386 0.000 1.059 78 T CB 0.037 68.682 68.868 -0.371 0.000 0.991 78 T HN 0.487 nan 8.240 nan 0.000 0.531 79 M N 1.625 121.187 119.600 -0.065 0.000 2.572 79 M HA 0.374 4.897 4.480 0.072 0.000 0.299 79 M C 0.060 176.370 176.300 0.017 0.000 1.205 79 M CA -0.932 54.371 55.300 0.006 0.000 0.876 79 M CB 2.609 35.235 32.600 0.043 0.000 1.728 79 M HN 0.773 nan 8.290 nan 0.000 0.458 80 S N 3.195 118.922 115.700 0.045 0.000 2.455 80 S HA 0.537 5.050 4.470 0.072 0.000 0.278 80 S C -0.658 173.975 174.600 0.054 0.000 1.216 80 S CA -0.597 57.647 58.200 0.073 0.000 1.055 80 S CB -0.488 62.784 63.200 0.120 0.000 0.939 80 S HN 0.540 nan 8.310 nan 0.000 0.494 81 I N 2.023 122.606 120.570 0.023 0.000 3.108 81 I HA 0.767 4.980 4.170 0.072 0.000 0.312 81 I C -0.811 175.286 176.117 -0.033 0.000 1.095 81 I CA -0.692 60.561 61.300 -0.079 0.000 1.000 81 I CB 2.513 40.502 38.000 -0.018 0.000 1.229 81 I HN 0.343 nan 8.210 nan 0.000 0.454 82 T N 1.872 116.384 114.554 -0.070 0.000 2.890 82 T HA 0.341 4.735 4.350 0.072 0.000 0.295 82 T C -1.196 173.528 174.700 0.041 0.000 0.993 82 T CA -0.384 61.735 62.100 0.031 0.000 0.979 82 T CB 0.742 69.657 68.868 0.079 0.000 0.967 82 T HN 0.526 nan 8.240 nan 0.000 0.441 83 D N 2.034 122.451 120.400 0.029 0.000 2.277 83 D HA 0.272 4.955 4.640 0.072 0.000 0.249 83 D C -0.352 175.986 176.300 0.063 0.000 1.134 83 D CA -0.156 53.848 54.000 0.006 0.000 0.863 83 D CB 1.112 41.921 40.800 0.016 0.000 1.143 83 D HN 0.491 nan 8.370 nan 0.000 0.458 84 c N 3.650 122.269 118.600 0.032 0.000 2.251 84 c HA 0.432 5.046 4.570 0.072 0.000 0.323 84 c C 0.625 174.805 174.090 0.149 0.000 1.241 84 c CA -0.760 55.623 56.329 0.089 0.000 1.601 84 c CB -0.287 42.214 42.510 -0.015 0.000 2.251 84 c HN 0.451 nan 8.230 nan 0.000 0.488 85 R N 2.497 123.138 120.500 0.235 0.000 2.480 85 R HA 0.300 4.683 4.340 0.072 0.000 0.306 85 R C -0.140 176.299 176.300 0.233 0.000 0.958 85 R CA -0.325 55.911 56.100 0.226 0.000 0.861 85 R CB 0.926 31.294 30.300 0.113 0.000 1.171 85 R HN 0.852 nan 8.270 nan 0.000 0.445 86 E N 2.515 122.802 120.200 0.145 0.000 2.452 86 E HA -0.045 4.349 4.350 0.072 0.000 0.261 86 E C -0.227 176.307 176.600 -0.110 0.000 0.987 86 E CA 0.251 56.519 56.400 -0.220 0.000 0.926 86 E CB 0.717 30.275 29.700 -0.236 0.000 0.934 86 E HN 0.669 nan 8.360 nan 0.000 0.452 87 T N 0.958 115.425 114.554 -0.145 0.000 2.748 87 T HA 0.174 4.567 4.350 0.072 0.000 0.304 87 T C 1.222 175.886 174.700 -0.060 0.000 1.041 87 T CA -0.287 61.772 62.100 -0.068 0.000 1.033 87 T CB 1.290 70.121 68.868 -0.062 0.000 0.995 87 T HN 0.506 nan 8.240 nan 0.000 0.536 88 G N -0.212 108.569 108.800 -0.032 0.000 2.511 88 G HA2 -0.009 3.994 3.960 0.072 0.000 0.217 88 G HA3 -0.009 3.994 3.960 0.072 0.000 0.217 88 G C 1.437 176.321 174.900 -0.027 0.000 1.133 88 G CA 0.442 45.528 45.100 -0.024 0.000 0.792 88 G HN 0.917 nan 8.290 nan 0.000 0.539 89 S N -0.342 115.339 115.700 -0.032 0.000 2.556 89 S HA 0.291 4.804 4.470 0.072 0.000 0.216 89 S C 1.008 175.584 174.600 -0.041 0.000 0.970 89 S CA 0.204 58.387 58.200 -0.028 0.000 0.912 89 S CB 0.238 63.425 63.200 -0.022 0.000 0.790 89 S HN 0.222 nan 8.310 nan 0.000 0.504 90 S N 1.662 117.323 115.700 -0.065 0.000 2.531 90 S HA 0.447 4.961 4.470 0.072 0.000 0.279 90 S C -0.528 174.039 174.600 -0.055 0.000 1.305 90 S CA -0.325 57.821 58.200 -0.091 0.000 1.058 90 S CB 0.485 63.574 63.200 -0.185 0.000 0.899 90 S HN 0.523 nan 8.310 nan 0.000 0.493 91 K N 3.440 123.821 120.400 -0.032 0.000 2.553 91 K HA 0.258 4.622 4.320 0.072 0.000 0.250 91 K C -1.505 175.125 176.600 0.050 0.000 0.953 91 K CA -0.776 55.521 56.287 0.016 0.000 0.800 91 K CB 1.091 33.598 32.500 0.011 0.000 1.243 91 K HN 0.716 nan 8.250 nan 0.000 0.435 92 Y N 5.237 125.518 120.300 -0.032 0.000 2.683 92 Y HA 0.039 4.633 4.550 0.072 0.000 0.340 92 Y C -1.295 174.598 175.900 -0.012 0.000 1.245 92 Y CA -0.693 57.398 58.100 -0.016 0.000 1.485 92 Y CB 0.806 39.262 38.460 -0.007 0.000 1.328 92 Y HN 0.586 nan 8.280 nan 0.000 0.603 93 P HA -0.073 nan 4.420 nan 0.000 0.237 93 P C -0.850 176.186 177.300 -0.440 0.000 1.178 93 P CA 0.842 63.265 63.100 -1.129 0.000 0.766 93 P CB 0.213 31.378 31.700 -0.892 0.000 0.876 94 N N 0.738 119.318 118.700 -0.201 0.000 3.229 94 N HA 0.100 4.884 4.740 0.072 0.000 0.275 94 N C -0.115 175.368 175.510 -0.046 0.000 1.225 94 N CA -0.209 52.782 53.050 -0.097 0.000 1.119 94 N CB -0.344 38.096 38.487 -0.077 0.000 1.392 94 N HN 0.073 nan 8.380 nan 0.000 0.520 95 c N 1.141 119.741 118.600 0.001 0.000 2.657 95 c HA 0.509 5.122 4.570 0.072 0.000 0.420 95 c C 1.156 175.181 174.090 -0.109 0.000 1.323 95 c CA -0.547 55.758 56.329 -0.039 0.000 1.894 95 c CB -0.708 41.868 42.510 0.111 0.000 2.681 95 c HN 0.664 nan 8.230 nan 0.000 0.613 96 A N 2.658 125.278 122.820 -0.332 0.000 2.449 96 A HA 0.862 5.226 4.320 0.072 0.000 0.302 96 A C -1.439 175.828 177.584 -0.530 0.000 1.048 96 A CA -0.403 51.490 52.037 -0.239 0.000 0.708 96 A CB 0.845 19.773 19.000 -0.120 0.000 1.274 96 A HN 0.792 nan 8.150 nan 0.000 0.410 97 Y N 0.152 120.474 120.300 0.037 0.000 2.576 97 Y HA 0.654 5.244 4.550 0.066 0.000 0.346 97 Y C 0.043 175.973 175.900 0.051 0.000 1.018 97 Y CA -0.881 57.247 58.100 0.047 0.000 1.050 97 Y CB 2.120 40.617 38.460 0.062 0.000 1.280 97 Y HN 0.621 nan 8.280 nan 0.000 0.474 98 K N 0.482 121.007 120.400 0.209 0.000 2.159 98 K HA 0.537 4.900 4.320 0.072 0.000 0.266 98 K C -1.047 175.655 176.600 0.171 0.000 0.975 98 K CA -0.372 56.000 56.287 0.142 0.000 0.865 98 K CB 1.258 33.814 32.500 0.094 0.000 1.087 98 K HN 0.581 nan 8.250 nan 0.000 0.446 99 T N 2.933 117.576 114.554 0.147 0.000 2.753 99 T HA 0.337 4.730 4.350 0.072 0.000 0.297 99 T C -0.829 173.925 174.700 0.089 0.000 0.981 99 T CA -0.499 61.692 62.100 0.152 0.000 0.956 99 T CB 0.747 69.721 68.868 0.177 0.000 0.936 99 T HN 0.479 nan 8.240 nan 0.000 0.463 100 T N 3.750 118.350 114.554 0.076 0.000 2.809 100 T HA 0.407 4.800 4.350 0.072 0.000 0.284 100 T C -0.294 174.421 174.700 0.025 0.000 0.992 100 T CA -0.766 61.361 62.100 0.044 0.000 0.957 100 T CB 1.707 70.603 68.868 0.046 0.000 0.942 100 T HN 0.453 nan 8.240 nan 0.000 0.439 101 Q N 2.254 122.057 119.800 0.005 0.000 2.235 101 Q HA 0.725 5.108 4.340 0.072 0.000 0.250 101 Q C -0.831 175.177 176.000 0.012 0.000 0.909 101 Q CA -0.321 55.481 55.803 -0.002 0.000 0.910 101 Q CB 0.954 29.675 28.738 -0.028 0.000 1.223 101 Q HN 0.887 nan 8.270 nan 0.000 0.432 102 A N 3.589 126.421 122.820 0.020 0.000 2.552 102 A HA 0.690 5.053 4.320 0.072 0.000 0.288 102 A C -1.375 176.219 177.584 0.017 0.000 1.193 102 A CA -0.781 51.267 52.037 0.020 0.000 0.713 102 A CB 1.629 20.645 19.000 0.027 0.000 1.305 102 A HN 0.777 nan 8.150 nan 0.000 0.424 103 N N 0.658 119.362 118.700 0.006 0.000 2.640 103 N HA 0.310 5.094 4.740 0.072 0.000 0.262 103 N C -1.575 173.909 175.510 -0.045 0.000 1.174 103 N CA -0.096 52.946 53.050 -0.014 0.000 0.791 103 N CB 0.714 39.191 38.487 -0.018 0.000 1.279 103 N HN 0.649 nan 8.380 nan 0.000 0.535 104 K N 1.001 121.373 120.400 -0.046 0.000 2.495 104 K HA 0.403 4.767 4.320 0.072 0.000 0.268 104 K C -0.727 175.819 176.600 -0.090 0.000 1.008 104 K CA -0.854 55.392 56.287 -0.068 0.000 0.882 104 K CB 1.847 34.369 32.500 0.037 0.000 1.443 104 K HN 0.316 nan 8.250 nan 0.000 0.447 105 H N 1.609 120.705 119.070 0.043 0.000 2.683 105 H HA 0.206 4.800 4.556 0.063 0.000 0.339 105 H C 0.245 175.576 175.328 0.004 0.000 1.081 105 H CA -0.083 55.985 56.048 0.032 0.000 1.432 105 H CB 0.686 30.467 29.762 0.032 0.000 1.462 105 H HN 0.497 nan 8.280 nan 0.000 0.557 106 I N 0.473 121.098 120.570 0.091 0.000 2.577 106 I HA 0.496 4.710 4.170 0.072 0.000 0.305 106 I C -0.385 175.648 176.117 -0.140 0.000 0.986 106 I CA -0.877 60.389 61.300 -0.056 0.000 1.189 106 I CB 1.384 39.373 38.000 -0.019 0.000 1.355 106 I HN 0.332 nan 8.210 nan 0.000 0.476 107 I N 5.746 126.116 120.570 -0.333 0.000 2.418 107 I HA 0.492 4.706 4.170 0.072 0.000 0.287 107 I C -0.500 175.393 176.117 -0.372 0.000 1.008 107 I CA -0.879 60.263 61.300 -0.264 0.000 1.104 107 I CB 1.886 39.764 38.000 -0.204 0.000 1.264 107 I HN 0.548 nan 8.210 nan 0.000 0.438 108 V N 2.473 122.259 119.914 -0.213 0.000 2.962 108 V HA 0.900 5.064 4.120 0.072 0.000 0.313 108 V C -0.139 175.905 176.094 -0.084 0.000 1.099 108 V CA -0.860 61.331 62.300 -0.182 0.000 0.971 108 V CB 1.766 33.456 31.823 -0.223 0.000 1.028 108 V HN 0.741 nan 8.190 nan 0.000 0.430 109 A N 1.805 124.599 122.820 -0.044 0.000 2.276 109 A HA 0.697 5.060 4.320 0.072 0.000 0.300 109 A C -0.059 177.442 177.584 -0.138 0.000 1.235 109 A CA -0.282 51.739 52.037 -0.028 0.000 0.867 109 A CB 0.055 19.079 19.000 0.041 0.000 1.137 109 A HN 1.108 nan 8.150 nan 0.000 0.527 110 c N 1.947 120.441 118.600 -0.178 0.000 2.329 110 c HA 0.833 5.446 4.570 0.072 0.000 0.329 110 c C 0.284 174.012 174.090 -0.603 0.000 1.275 110 c CA -0.333 55.663 56.329 -0.556 0.000 1.726 110 c CB 0.262 42.202 42.510 -0.949 0.000 2.291 110 c HN 0.980 nan 8.230 nan 0.000 0.514 111 E N 0.786 120.676 120.200 -0.516 0.000 2.407 111 E HA 0.540 4.933 4.350 0.072 0.000 0.279 111 E C -0.142 176.457 176.600 -0.003 0.000 1.012 111 E CA 0.232 56.557 56.400 -0.126 0.000 0.800 111 E CB 2.020 31.702 29.700 -0.029 0.000 1.276 111 E HN 1.287 nan 8.360 nan 0.000 0.452 112 G N 2.173 111.065 108.800 0.154 0.000 2.760 112 G HA2 -0.246 3.757 3.960 0.072 0.000 0.246 112 G HA3 -0.246 3.757 3.960 0.072 0.000 0.246 112 G C -0.899 174.091 174.900 0.150 0.000 1.359 112 G CA -0.138 45.032 45.100 0.118 0.000 0.861 112 G HN 0.629 nan 8.290 nan 0.000 0.541 113 N N 0.977 119.726 118.700 0.083 0.000 2.491 113 N HA 0.536 5.320 4.740 0.072 0.000 0.274 113 N C -1.979 173.556 175.510 0.043 0.000 1.023 113 N CA -1.188 51.901 53.050 0.066 0.000 0.902 113 N CB 1.293 39.804 38.487 0.041 0.000 1.267 113 N HN 0.653 nan 8.380 nan 0.000 0.503 114 P HA -0.005 nan 4.420 nan 0.000 0.269 114 P C -1.059 176.292 177.300 0.087 0.000 1.215 114 P CA 0.007 63.140 63.100 0.054 0.000 0.780 114 P CB 0.559 32.277 31.700 0.029 0.000 0.898 115 Y N 2.871 123.135 120.300 -0.059 0.000 2.640 115 Y HA 0.306 4.902 4.550 0.076 0.000 0.355 115 Y C 0.311 176.143 175.900 -0.113 0.000 1.088 115 Y CA -0.245 57.806 58.100 -0.081 0.000 1.443 115 Y CB -0.406 37.995 38.460 -0.098 0.000 1.224 115 Y HN 0.243 nan 8.280 nan 0.000 0.516 116 V N 3.845 123.601 119.914 -0.263 0.000 3.141 116 V HA 0.769 4.933 4.120 0.072 0.000 0.312 116 V C -2.962 172.873 176.094 -0.432 0.000 1.157 116 V CA -3.390 58.732 62.300 -0.298 0.000 1.041 116 V CB 2.092 33.819 31.823 -0.161 0.000 1.071 116 V HN 0.409 nan 8.190 nan 0.000 0.441 117 P HA 0.285 nan 4.420 nan 0.000 0.271 117 P C 0.361 177.241 177.300 -0.699 0.000 1.226 117 P CA 0.269 62.873 63.100 -0.826 0.000 0.765 117 P CB 0.904 31.719 31.700 -1.475 0.000 0.835 118 V N -0.139 119.571 119.914 -0.341 0.000 3.432 118 V HA 0.423 4.587 4.120 0.072 0.000 0.298 118 V C -0.068 176.168 176.094 0.237 0.000 1.464 118 V CA 0.088 62.382 62.300 -0.010 0.000 1.046 118 V CB -0.941 30.881 31.823 -0.002 0.000 0.887 118 V HN 0.573 nan 8.190 nan 0.000 0.441 119 H N -0.258 118.873 119.070 0.101 0.000 3.140 119 H HA 0.479 5.075 4.556 0.067 0.000 0.336 119 H C -2.037 173.428 175.328 0.228 0.000 1.142 119 H CA -0.645 55.543 56.048 0.234 0.000 1.308 119 H CB 1.729 31.542 29.762 0.084 0.000 1.970 119 H HN 0.139 nan 8.280 nan 0.000 0.521 120 F N 4.947 124.550 119.950 -0.578 0.000 2.335 120 F HA 0.214 4.744 4.527 0.005 0.000 0.365 120 F C 0.582 176.028 175.800 -0.591 0.000 1.122 120 F CA -0.150 57.522 58.000 -0.545 0.000 1.151 120 F CB 0.552 38.898 39.000 -1.090 0.000 1.282 120 F HN 0.757 nan 8.300 nan 0.000 0.513 121 D N 3.509 123.636 120.400 -0.455 0.000 2.106 121 D HA 0.252 4.936 4.640 0.072 0.000 0.203 121 D C 0.151 176.353 176.300 -0.163 0.000 0.977 121 D CA 1.555 55.475 54.000 -0.133 0.000 0.844 121 D CB 0.345 41.111 40.800 -0.057 0.000 1.002 121 D HN 0.559 nan 8.370 nan 0.000 0.461 122 A N -1.405 121.176 122.820 -0.398 0.000 2.536 122 A HA 0.580 4.944 4.320 0.072 0.000 0.293 122 A C -1.437 175.990 177.584 -0.262 0.000 1.119 122 A CA -0.241 51.693 52.037 -0.171 0.000 0.654 122 A CB 1.105 20.067 19.000 -0.063 0.000 1.291 122 A HN 0.104 nan 8.150 nan 0.000 0.439 123 S N -0.149 115.563 115.700 0.020 0.000 2.594 123 S HA 0.749 5.262 4.470 0.072 0.000 0.296 123 S C -0.338 174.305 174.600 0.072 0.000 1.124 123 S CA 0.113 58.362 58.200 0.083 0.000 1.011 123 S CB 0.727 64.069 63.200 0.237 0.000 1.016 123 S HN 2.219 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.965 119.914 0.084 0.000 2.409 124 V HA 0.000 4.163 4.120 0.072 0.000 0.244 124 V CA 0.000 62.359 62.300 0.098 0.000 1.235 124 V CB 0.000 31.856 31.823 0.056 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556