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 1kf5_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 0.000 176.610 176.600 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 32.509 32.500 0.014 0.000 1.064 2 E N 1.650 121.861 120.200 0.019 0.000 2.465 2 E HA -0.014 4.309 4.350 -0.045 0.000 0.260 2 E C -0.486 176.132 176.600 0.029 0.000 0.980 2 E CA 0.219 56.633 56.400 0.023 0.000 0.927 2 E CB 0.554 30.267 29.700 0.022 0.000 0.934 2 E HN 0.480 nan 8.360 nan 0.000 0.459 3 T N 1.326 115.900 114.554 0.033 0.000 2.828 3 T HA 0.326 4.649 4.350 -0.045 0.000 0.290 3 T C 1.198 175.930 174.700 0.053 0.000 1.019 3 T CA -0.214 61.909 62.100 0.038 0.000 1.031 3 T CB 1.568 70.456 68.868 0.035 0.000 1.001 3 T HN 0.500 nan 8.240 nan 0.000 0.531 4 A N 1.423 124.276 122.820 0.055 0.000 1.902 4 A HA 0.171 4.465 4.320 -0.045 0.000 0.217 4 A C 2.656 180.306 177.584 0.109 0.000 1.181 4 A CA 1.798 53.883 52.037 0.079 0.000 0.623 4 A CB -1.532 17.506 19.000 0.063 0.000 0.818 4 A HN 1.258 nan 8.150 nan 0.000 0.443 5 A N -0.237 122.629 122.820 0.076 0.000 1.933 5 A HA 0.186 4.479 4.320 -0.045 0.000 0.218 5 A C 2.479 180.148 177.584 0.142 0.000 1.175 5 A CA 1.995 54.084 52.037 0.086 0.000 0.628 5 A CB -0.914 18.105 19.000 0.031 0.000 0.814 5 A HN 1.022 nan 8.150 nan 0.000 0.444 6 A N -0.185 122.696 122.820 0.101 0.000 1.898 6 A HA -0.128 4.165 4.320 -0.045 0.000 0.216 6 A C 2.124 179.763 177.584 0.091 0.000 1.181 6 A CA 1.890 53.979 52.037 0.088 0.000 0.620 6 A CB -0.427 18.606 19.000 0.054 0.000 0.819 6 A HN 0.556 nan 8.150 nan 0.000 0.442 7 K N -1.374 119.083 120.400 0.094 0.000 2.057 7 K HA -0.173 4.121 4.320 -0.045 0.000 0.207 7 K C 1.809 178.460 176.600 0.085 0.000 1.049 7 K CA 1.666 57.993 56.287 0.067 0.000 0.931 7 K CB -0.357 32.184 32.500 0.068 0.000 0.714 7 K HN 0.389 nan 8.250 nan 0.000 0.440 8 F N 2.247 122.230 119.950 0.056 0.000 2.095 8 F HA -0.210 4.287 4.527 -0.050 0.000 0.298 8 F C 2.292 178.145 175.800 0.088 0.000 1.104 8 F CA 2.029 60.106 58.000 0.129 0.000 1.232 8 F CB -0.206 38.874 39.000 0.133 0.000 0.987 8 F HN 0.195 nan 8.300 nan 0.000 0.475 9 E N 0.247 120.571 120.200 0.206 0.000 2.051 9 E HA -0.303 4.020 4.350 -0.045 0.000 0.192 9 E C 2.518 179.099 176.600 -0.031 0.000 0.991 9 E CA 1.349 57.808 56.400 0.098 0.000 0.799 9 E CB -0.299 29.485 29.700 0.141 0.000 0.748 9 E HN 0.436 nan 8.360 nan 0.000 0.449 10 R N 0.429 120.907 120.500 -0.036 0.000 2.081 10 R HA -0.186 4.127 4.340 -0.045 0.000 0.235 10 R C 2.425 178.640 176.300 -0.142 0.000 1.131 10 R CA 1.963 58.027 56.100 -0.059 0.000 0.960 10 R CB -0.144 30.131 30.300 -0.042 0.000 0.856 10 R HN 0.195 nan 8.270 nan 0.000 0.436 11 Q N -1.382 118.222 119.800 -0.327 0.000 2.245 11 Q HA -0.111 4.202 4.340 -0.045 0.000 0.201 11 Q C 0.832 176.233 176.000 -0.999 0.000 0.955 11 Q CA 1.091 56.497 55.803 -0.661 0.000 0.870 11 Q CB 0.387 28.630 28.738 -0.825 0.000 0.945 11 Q HN 0.546 nan 8.270 nan 0.000 0.461 12 H N -1.949 116.808 119.070 -0.521 0.000 3.457 12 H HA 0.236 4.766 4.556 -0.044 0.000 0.255 12 H C -0.060 175.080 175.328 -0.313 0.000 1.082 12 H CA -0.091 55.554 56.048 -0.671 0.000 1.189 12 H CB 0.735 29.884 29.762 -1.022 0.000 1.511 12 H HN 0.177 nan 8.280 nan 0.000 0.527 13 M N 1.530 121.100 119.600 -0.050 0.000 2.209 13 M HA 0.208 4.662 4.480 -0.045 0.000 0.355 13 M C -0.531 175.817 176.300 0.080 0.000 1.171 13 M CA -0.200 55.123 55.300 0.038 0.000 1.069 13 M CB 1.466 34.105 32.600 0.065 0.000 1.622 13 M HN -0.022 nan 8.290 nan 0.000 0.459 14 D N 1.396 121.817 120.400 0.035 0.000 2.429 14 D HA 0.207 4.820 4.640 -0.045 0.000 0.255 14 D C 0.563 176.910 176.300 0.078 0.000 1.257 14 D CA -0.105 53.914 54.000 0.033 0.000 0.890 14 D CB 0.828 41.634 40.800 0.011 0.000 1.267 14 D HN 0.567 nan 8.370 nan 0.000 0.521 15 S N 0.150 115.894 115.700 0.075 0.000 2.607 15 S HA -0.021 4.422 4.470 -0.045 0.000 0.224 15 S C 1.398 176.047 174.600 0.082 0.000 0.969 15 S CA 0.103 58.353 58.200 0.084 0.000 0.927 15 S CB 0.151 63.390 63.200 0.066 0.000 0.772 15 S HN 0.157 nan 8.310 nan 0.000 0.533 16 S N 0.709 116.458 115.700 0.081 0.000 2.528 16 S HA 0.187 4.631 4.470 -0.045 0.000 0.219 16 S C 0.646 175.288 174.600 0.069 0.000 0.985 16 S CA 0.314 58.551 58.200 0.061 0.000 0.914 16 S CB 0.190 63.414 63.200 0.040 0.000 0.776 16 S HN 0.681 nan 8.310 nan 0.000 0.526 17 T N -0.630 113.994 114.554 0.116 0.000 2.903 17 T HA 0.393 4.716 4.350 -0.045 0.000 0.299 17 T C 0.626 175.336 174.700 0.018 0.000 1.093 17 T CA -0.502 61.633 62.100 0.059 0.000 1.002 17 T CB 1.883 70.774 68.868 0.037 0.000 1.127 17 T HN -0.117 nan 8.240 nan 0.000 0.488 18 S N 1.377 117.012 115.700 -0.108 0.000 2.501 18 S HA 0.614 5.057 4.470 -0.045 0.000 0.220 18 S C 0.427 174.795 174.600 -0.386 0.000 0.997 18 S CA 0.625 58.742 58.200 -0.138 0.000 0.919 18 S CB -0.271 62.874 63.200 -0.091 0.000 0.778 18 S HN 1.067 nan 8.310 nan 0.000 0.523 19 A N -0.069 122.353 122.820 -0.665 0.000 2.586 19 A HA 0.718 5.011 4.320 -0.045 0.000 0.291 19 A C -0.765 176.341 177.584 -0.797 0.000 1.062 19 A CA -0.308 51.221 52.037 -0.846 0.000 0.666 19 A CB 0.131 18.900 19.000 -0.384 0.000 1.281 19 A HN 0.640 nan 8.150 nan 0.000 0.421 20 A N 0.441 122.805 122.820 -0.759 0.000 2.477 20 A HA 0.507 4.800 4.320 -0.045 0.000 0.246 20 A C 1.153 178.558 177.584 -0.298 0.000 1.078 20 A CA 0.558 52.182 52.037 -0.689 0.000 0.770 20 A CB -0.238 18.400 19.000 -0.604 0.000 1.011 20 A HN 2.024 nan 8.150 nan 0.000 0.494 21 S N 0.468 116.077 115.700 -0.151 0.000 2.523 21 S HA 0.374 4.817 4.470 -0.045 0.000 0.217 21 S C 0.483 175.070 174.600 -0.021 0.000 0.996 21 S CA 0.429 58.585 58.200 -0.072 0.000 0.921 21 S CB -0.455 62.723 63.200 -0.037 0.000 0.829 21 S HN 1.883 nan 8.310 nan 0.000 0.495 22 S N -0.140 115.568 115.700 0.014 0.000 2.611 22 S HA 0.529 4.972 4.470 -0.045 0.000 0.268 22 S C 0.480 175.117 174.600 0.061 0.000 1.156 22 S CA 0.077 58.296 58.200 0.031 0.000 0.817 22 S CB 0.849 64.070 63.200 0.035 0.000 1.122 22 S HN 0.089 nan 8.310 nan 0.000 0.466 23 S N 0.569 116.299 115.700 0.050 0.000 2.442 23 S HA -0.095 4.349 4.470 -0.045 0.000 0.236 23 S C 1.165 175.817 174.600 0.086 0.000 1.007 23 S CA 1.783 60.021 58.200 0.064 0.000 0.965 23 S CB -0.921 62.305 63.200 0.044 0.000 0.773 23 S HN 0.686 nan 8.310 nan 0.000 0.504 24 N N -0.320 118.427 118.700 0.078 0.000 2.336 24 N HA 0.143 4.857 4.740 -0.045 0.000 0.189 24 N C 0.876 176.426 175.510 0.068 0.000 1.113 24 N CA 0.036 53.125 53.050 0.065 0.000 0.858 24 N CB -0.322 38.184 38.487 0.032 0.000 0.970 24 N HN 0.571 nan 8.380 nan 0.000 0.471 25 Y N 0.127 120.417 120.300 -0.018 0.000 2.081 25 Y HA -0.371 4.159 4.550 -0.034 0.000 0.280 25 Y C 2.141 177.995 175.900 -0.077 0.000 1.163 25 Y CA 1.857 59.923 58.100 -0.056 0.000 1.135 25 Y CB -0.529 37.901 38.460 -0.049 0.000 0.970 25 Y HN 0.143 nan 8.280 nan 0.000 0.498 26 c N 0.759 119.411 118.600 0.087 0.000 2.429 26 c HA -0.180 4.363 4.570 -0.045 0.000 0.277 26 c C 2.512 176.554 174.090 -0.080 0.000 1.262 26 c CA 1.262 57.587 56.329 -0.006 0.000 1.733 26 c CB -1.396 41.205 42.510 0.152 0.000 2.010 26 c HN 0.643 nan 8.230 nan 0.000 0.483 27 N N 0.753 119.486 118.700 0.056 0.000 2.104 27 N HA -0.177 4.536 4.740 -0.045 0.000 0.190 27 N C 1.752 177.239 175.510 -0.037 0.000 1.024 27 N CA 1.499 54.605 53.050 0.094 0.000 0.853 27 N CB -0.604 37.938 38.487 0.092 0.000 1.008 27 N HN 0.590 nan 8.380 nan 0.000 0.424 28 Q N -0.022 119.702 119.800 -0.126 0.000 2.083 28 Q HA 0.099 4.412 4.340 -0.045 0.000 0.198 28 Q C 1.823 177.663 176.000 -0.265 0.000 0.969 28 Q CA 1.155 56.853 55.803 -0.176 0.000 0.838 28 Q CB -0.046 28.577 28.738 -0.192 0.000 0.900 28 Q HN 0.204 nan 8.270 nan 0.000 0.436 29 M N -0.806 118.521 119.600 -0.455 0.000 2.200 29 M HA -0.054 4.399 4.480 -0.045 0.000 0.265 29 M C 1.861 178.002 176.300 -0.264 0.000 1.066 29 M CA 1.066 56.032 55.300 -0.556 0.000 1.127 29 M CB -0.623 31.254 32.600 -1.206 0.000 1.379 29 M HN 0.331 nan 8.290 nan 0.000 0.420 30 M N 0.014 119.496 119.600 -0.197 0.000 2.159 30 M HA -0.180 4.273 4.480 -0.045 0.000 0.263 30 M C 2.104 178.362 176.300 -0.070 0.000 1.063 30 M CA 1.530 56.751 55.300 -0.133 0.000 1.110 30 M CB -1.239 31.131 32.600 -0.383 0.000 1.374 30 M HN 0.254 nan 8.290 nan 0.000 0.411 31 K N -0.354 120.008 120.400 -0.062 0.000 2.001 31 K HA -0.098 4.195 4.320 -0.045 0.000 0.208 31 K C 2.293 178.862 176.600 -0.052 0.000 1.048 31 K CA 1.663 57.929 56.287 -0.035 0.000 0.932 31 K CB -0.103 32.379 32.500 -0.031 0.000 0.715 31 K HN 0.107 nan 8.250 nan 0.000 0.437 32 S N 0.113 115.760 115.700 -0.088 0.000 2.402 32 S HA -0.016 4.427 4.470 -0.045 0.000 0.229 32 S C 1.573 176.132 174.600 -0.069 0.000 1.021 32 S CA 0.764 58.913 58.200 -0.086 0.000 0.974 32 S CB -0.076 63.046 63.200 -0.129 0.000 0.800 32 S HN 0.256 nan 8.310 nan 0.000 0.484 33 R N 1.170 121.632 120.500 -0.064 0.000 2.320 33 R HA 0.226 4.539 4.340 -0.045 0.000 0.211 33 R C 0.469 176.750 176.300 -0.032 0.000 0.931 33 R CA 0.113 56.190 56.100 -0.038 0.000 1.071 33 R CB -1.047 29.254 30.300 0.001 0.000 1.025 33 R HN 0.411 nan 8.270 nan 0.000 0.495 34 N N 0.190 118.875 118.700 -0.025 0.000 2.776 34 N HA -0.159 4.555 4.740 -0.045 0.000 0.250 34 N C 0.179 175.686 175.510 -0.005 0.000 1.112 34 N CA 0.389 53.433 53.050 -0.009 0.000 0.733 34 N CB -1.389 37.093 38.487 -0.009 0.000 1.097 34 N HN 0.267 nan 8.380 nan 0.000 0.558 35 L N -1.093 120.121 121.223 -0.014 0.000 2.558 35 L HA 0.115 4.428 4.340 -0.045 0.000 0.225 35 L C 1.702 178.596 176.870 0.038 0.000 1.128 35 L CA 1.418 56.246 54.840 -0.020 0.000 0.868 35 L CB -0.066 41.946 42.059 -0.077 0.000 1.006 35 L HN 0.431 nan 8.230 nan 0.000 0.454 36 T N -4.930 109.669 114.554 0.075 0.000 3.132 36 T HA 0.064 4.387 4.350 -0.045 0.000 0.274 36 T C 1.418 176.239 174.700 0.202 0.000 1.011 36 T CA -0.392 61.802 62.100 0.157 0.000 0.899 36 T CB 0.302 69.272 68.868 0.169 0.000 1.089 36 T HN 0.108 nan 8.240 nan 0.000 0.543 37 K N 1.344 121.825 120.400 0.136 0.000 2.057 37 K HA -0.107 4.187 4.320 -0.045 0.000 0.206 37 K C 1.098 177.832 176.600 0.224 0.000 1.050 37 K CA 1.730 58.103 56.287 0.144 0.000 0.935 37 K CB 0.020 32.565 32.500 0.073 0.000 0.715 37 K HN 0.227 nan 8.250 nan 0.000 0.439 38 D N 0.013 120.494 120.400 0.135 0.000 2.380 38 D HA 0.028 4.641 4.640 -0.045 0.000 0.212 38 D C 0.303 176.477 176.300 -0.211 0.000 1.021 38 D CA 0.442 54.451 54.000 0.015 0.000 0.884 38 D CB 0.545 41.333 40.800 -0.020 0.000 1.001 38 D HN 0.346 nan 8.370 nan 0.000 0.506 39 R N -1.267 119.177 120.500 -0.092 0.000 2.728 39 R HA 0.446 4.760 4.340 -0.045 0.000 0.274 39 R C -1.370 175.007 176.300 0.128 0.000 1.030 39 R CA -0.750 55.243 56.100 -0.179 0.000 0.876 39 R CB 0.429 30.631 30.300 -0.164 0.000 1.259 39 R HN -0.202 nan 8.270 nan 0.000 0.468 40 c N 1.874 120.576 118.600 0.170 0.000 2.442 40 c HA 0.246 4.789 4.570 -0.045 0.000 0.362 40 c C 0.544 174.734 174.090 0.167 0.000 1.242 40 c CA -0.291 56.165 56.329 0.212 0.000 1.741 40 c CB -0.579 42.022 42.510 0.151 0.000 2.378 40 c HN 0.674 nan 8.230 nan 0.000 0.549 41 K N 5.718 126.233 120.400 0.193 0.000 2.412 41 K HA 0.085 4.379 4.320 -0.045 0.000 0.281 41 K C -1.171 175.556 176.600 0.211 0.000 1.027 41 K CA -0.769 55.599 56.287 0.136 0.000 0.989 41 K CB 0.867 33.404 32.500 0.062 0.000 0.935 41 K HN 0.402 nan 8.250 nan 0.000 0.475 42 P HA -0.078 nan 4.420 nan 0.000 0.220 42 P C -0.018 177.398 177.300 0.193 0.000 1.152 42 P CA 0.464 63.653 63.100 0.149 0.000 0.812 42 P CB 0.352 32.099 31.700 0.079 0.000 0.792 43 V N -0.796 119.197 119.914 0.132 0.000 2.971 43 V HA 0.683 4.776 4.120 -0.045 0.000 0.309 43 V C -1.702 174.384 176.094 -0.014 0.000 1.130 43 V CA -0.686 61.665 62.300 0.085 0.000 0.964 43 V CB 2.407 34.268 31.823 0.063 0.000 1.029 43 V HN -0.021 nan 8.190 nan 0.000 0.427 44 N N 1.447 120.089 118.700 -0.096 0.000 2.859 44 N HA 0.654 5.367 4.740 -0.045 0.000 0.250 44 N C -1.534 173.775 175.510 -0.335 0.000 1.341 44 N CA -0.239 52.654 53.050 -0.262 0.000 0.881 44 N CB 2.685 40.913 38.487 -0.431 0.000 1.516 44 N HN 0.668 nan 8.380 nan 0.000 0.503 45 T N 1.608 115.846 114.554 -0.526 0.000 2.861 45 T HA 0.569 4.893 4.350 -0.045 0.000 0.287 45 T C -1.144 173.117 174.700 -0.731 0.000 1.003 45 T CA -0.234 61.510 62.100 -0.594 0.000 0.977 45 T CB 0.324 68.630 68.868 -0.937 0.000 0.996 45 T HN 0.249 nan 8.240 nan 0.000 0.448 46 F N 1.447 121.238 119.950 -0.265 0.000 2.450 46 F HA 0.634 5.130 4.527 -0.052 0.000 0.332 46 F C -0.001 175.577 175.800 -0.371 0.000 1.093 46 F CA -1.003 56.827 58.000 -0.283 0.000 1.003 46 F CB 1.556 40.448 39.000 -0.181 0.000 1.151 46 F HN 0.175 nan 8.300 nan 0.000 0.474 47 V N 2.950 122.767 119.914 -0.161 0.000 2.384 47 V HA 0.256 4.349 4.120 -0.045 0.000 0.287 47 V C -0.276 175.709 176.094 -0.181 0.000 1.020 47 V CA -0.837 61.394 62.300 -0.115 0.000 0.850 47 V CB 1.167 33.017 31.823 0.045 0.000 0.987 47 V HN 0.663 nan 8.190 nan 0.000 0.436 48 H N 4.213 123.324 119.070 0.067 0.000 2.483 48 H HA 0.493 5.016 4.556 -0.056 0.000 0.224 48 H C -0.305 175.048 175.328 0.040 0.000 1.690 48 H CA -0.172 55.901 56.048 0.042 0.000 1.217 48 H CB 0.438 30.196 29.762 -0.007 0.000 1.619 48 H HN 0.642 nan 8.280 nan 0.000 0.528 49 E N 0.685 120.956 120.200 0.119 0.000 2.446 49 E HA 0.186 4.509 4.350 -0.045 0.000 0.276 49 E C -0.096 176.554 176.600 0.084 0.000 0.969 49 E CA -0.788 55.669 56.400 0.096 0.000 0.800 49 E CB 1.962 31.716 29.700 0.090 0.000 1.341 49 E HN 0.362 nan 8.360 nan 0.000 0.460 50 S N 0.191 115.933 115.700 0.070 0.000 2.573 50 S HA 0.005 4.449 4.470 -0.045 0.000 0.277 50 S C 1.174 175.818 174.600 0.072 0.000 1.346 50 S CA -0.462 57.776 58.200 0.063 0.000 1.034 50 S CB 0.553 63.783 63.200 0.050 0.000 0.879 50 S HN 0.542 nan 8.310 nan 0.000 0.528 51 L N 2.797 124.063 121.223 0.072 0.000 2.046 51 L HA 0.047 4.361 4.340 -0.045 0.000 0.208 51 L C 2.603 179.509 176.870 0.061 0.000 1.077 51 L CA 2.388 57.279 54.840 0.084 0.000 0.747 51 L CB -1.570 40.537 42.059 0.079 0.000 0.896 51 L HN 0.963 nan 8.230 nan 0.000 0.432 52 A N -0.866 121.981 122.820 0.044 0.000 1.933 52 A HA -0.224 4.069 4.320 -0.045 0.000 0.218 52 A C 1.984 179.584 177.584 0.026 0.000 1.175 52 A CA 1.907 53.961 52.037 0.029 0.000 0.628 52 A CB -0.809 18.207 19.000 0.026 0.000 0.814 52 A HN 0.532 nan 8.150 nan 0.000 0.444 53 D N -0.427 119.996 120.400 0.038 0.000 2.178 53 D HA -0.076 4.537 4.640 -0.045 0.000 0.202 53 D C 2.019 178.339 176.300 0.034 0.000 0.974 53 D CA 1.304 55.326 54.000 0.038 0.000 0.841 53 D CB -0.251 40.578 40.800 0.047 0.000 0.953 53 D HN 0.255 nan 8.370 nan 0.000 0.478 54 V N 0.618 120.563 119.914 0.053 0.000 2.407 54 V HA -0.186 3.907 4.120 -0.045 0.000 0.245 54 V C 2.412 178.496 176.094 -0.017 0.000 1.041 54 V CA 1.288 63.623 62.300 0.058 0.000 1.040 54 V CB -0.468 31.449 31.823 0.157 0.000 0.671 54 V HN 0.136 nan 8.190 nan 0.000 0.455 55 Q N 0.006 119.791 119.800 -0.024 0.000 2.181 55 Q HA -0.162 4.151 4.340 -0.045 0.000 0.205 55 Q C 2.300 178.241 176.000 -0.098 0.000 0.980 55 Q CA 1.651 57.403 55.803 -0.085 0.000 0.862 55 Q CB -0.375 28.334 28.738 -0.048 0.000 0.905 55 Q HN 0.677 nan 8.270 nan 0.000 0.429 56 A N 0.069 122.854 122.820 -0.059 0.000 2.121 56 A HA -0.085 4.208 4.320 -0.045 0.000 0.218 56 A C 2.144 179.664 177.584 -0.107 0.000 1.154 56 A CA 0.762 52.763 52.037 -0.060 0.000 0.679 56 A CB -0.291 18.699 19.000 -0.016 0.000 0.795 56 A HN 0.212 nan 8.150 nan 0.000 0.458 57 V N -0.907 118.935 119.914 -0.120 0.000 2.594 57 V HA -0.294 3.799 4.120 -0.045 0.000 0.253 57 V C 2.291 178.238 176.094 -0.245 0.000 1.069 57 V CA 1.771 63.981 62.300 -0.151 0.000 1.082 57 V CB -1.118 30.645 31.823 -0.100 0.000 0.680 57 V HN 0.718 nan 8.190 nan 0.000 0.469 58 c N -0.091 118.302 118.600 -0.344 0.000 2.443 58 c HA -0.040 4.504 4.570 -0.045 0.000 0.290 58 c C 2.405 176.092 174.090 -0.671 0.000 1.476 58 c CA 0.983 56.911 56.329 -0.669 0.000 1.772 58 c CB -1.387 40.805 42.510 -0.530 0.000 1.714 58 c HN 0.554 nan 8.230 nan 0.000 0.562 59 S N -0.504 114.995 115.700 -0.335 0.000 2.593 59 S HA 0.110 4.553 4.470 -0.045 0.000 0.236 59 S C 0.850 175.393 174.600 -0.094 0.000 0.991 59 S CA -0.096 58.001 58.200 -0.173 0.000 0.963 59 S CB 0.201 63.359 63.200 -0.070 0.000 0.865 59 S HN 0.698 nan 8.310 nan 0.000 0.488 60 Q N 1.328 121.026 119.800 -0.170 0.000 3.042 60 Q HA 0.343 4.656 4.340 -0.045 0.000 0.201 60 Q C 0.102 176.026 176.000 -0.127 0.000 1.156 60 Q CA -0.634 54.933 55.803 -0.394 0.000 0.440 60 Q CB 0.288 28.534 28.738 -0.821 0.000 5.406 60 Q HN 0.049 nan 8.270 nan 0.000 0.316 61 K N 2.245 122.503 120.400 -0.236 0.000 2.284 61 K HA 0.081 4.374 4.320 -0.045 0.000 0.287 61 K C -0.677 175.933 176.600 0.016 0.000 1.081 61 K CA 0.026 56.322 56.287 0.014 0.000 0.910 61 K CB 0.204 32.733 32.500 0.047 0.000 1.088 61 K HN 0.398 nan 8.250 nan 0.000 0.478 62 N N 3.724 122.419 118.700 -0.009 0.000 2.497 62 N HA 0.123 4.836 4.740 -0.045 0.000 0.271 62 N C -0.760 174.612 175.510 -0.230 0.000 1.142 62 N CA -0.382 52.472 53.050 -0.327 0.000 0.965 62 N CB 0.821 39.186 38.487 -0.204 0.000 1.077 62 N HN 0.378 nan 8.380 nan 0.000 0.462 63 V N 0.120 119.855 119.914 -0.299 0.000 3.159 63 V HA 0.782 4.875 4.120 -0.045 0.000 0.308 63 V C -0.296 175.688 176.094 -0.183 0.000 1.190 63 V CA -1.205 60.985 62.300 -0.183 0.000 1.037 63 V CB 0.983 32.725 31.823 -0.136 0.000 1.060 63 V HN 0.708 nan 8.190 nan 0.000 0.437 64 A N 1.080 123.828 122.820 -0.120 0.000 2.425 64 A HA 0.561 4.854 4.320 -0.045 0.000 0.249 64 A C 0.514 178.046 177.584 -0.086 0.000 1.084 64 A CA -0.026 51.953 52.037 -0.097 0.000 0.781 64 A CB -0.018 18.942 19.000 -0.066 0.000 1.019 64 A HN 1.210 nan 8.150 nan 0.000 0.490 65 c N 1.353 119.908 118.600 -0.075 0.000 2.705 65 c HA 0.135 4.678 4.570 -0.045 0.000 0.365 65 c C 2.172 176.247 174.090 -0.026 0.000 1.353 65 c CA -0.250 56.053 56.329 -0.043 0.000 2.339 65 c CB 0.078 42.575 42.510 -0.021 0.000 2.576 65 c HN 1.041 nan 8.230 nan 0.000 0.716 66 K N 1.517 121.916 120.400 -0.001 0.000 2.152 66 K HA -0.153 4.141 4.320 -0.045 0.000 0.206 66 K C 1.428 178.028 176.600 -0.001 0.000 1.048 66 K CA 1.821 58.110 56.287 0.004 0.000 0.933 66 K CB -0.151 32.365 32.500 0.027 0.000 0.721 66 K HN 0.723 nan 8.250 nan 0.000 0.447 67 N N -0.418 118.278 118.700 -0.006 0.000 2.398 67 N HA -0.005 4.708 4.740 -0.045 0.000 0.188 67 N C 0.946 176.441 175.510 -0.024 0.000 1.122 67 N CA 1.011 54.051 53.050 -0.016 0.000 0.866 67 N CB 0.702 39.173 38.487 -0.026 0.000 0.970 67 N HN 0.261 nan 8.380 nan 0.000 0.462 68 G N -0.459 108.325 108.800 -0.028 0.000 2.213 68 G HA2 -0.290 3.643 3.960 -0.045 0.000 0.236 68 G HA3 -0.290 3.643 3.960 -0.045 0.000 0.236 68 G C -0.171 174.706 174.900 -0.039 0.000 0.991 68 G CA 0.084 45.165 45.100 -0.032 0.000 0.629 68 G HN 0.498 nan 8.290 nan 0.000 0.517 69 Q N 0.371 120.144 119.800 -0.045 0.000 2.474 69 Q HA 0.423 4.736 4.340 -0.045 0.000 0.256 69 Q C 1.437 177.401 176.000 -0.060 0.000 1.048 69 Q CA 1.028 56.802 55.803 -0.048 0.000 0.922 69 Q CB 0.431 29.136 28.738 -0.055 0.000 1.288 69 Q HN 0.513 nan 8.270 nan 0.000 0.484 70 T N -2.710 111.810 114.554 -0.057 0.000 3.174 70 T HA 0.053 4.376 4.350 -0.045 0.000 0.269 70 T C 0.421 175.055 174.700 -0.110 0.000 1.017 70 T CA -0.416 61.633 62.100 -0.086 0.000 0.899 70 T CB -0.079 68.750 68.868 -0.064 0.000 1.077 70 T HN 0.615 nan 8.240 nan 0.000 0.552 71 N N 0.765 119.424 118.700 -0.068 0.000 2.327 71 N HA 0.121 4.835 4.740 -0.045 0.000 0.231 71 N C -0.287 175.171 175.510 -0.087 0.000 1.130 71 N CA -0.438 52.610 53.050 -0.003 0.000 0.845 71 N CB -0.820 37.740 38.487 0.121 0.000 1.073 71 N HN 0.347 nan 8.380 nan 0.000 0.496 72 c N 0.348 118.781 118.600 -0.278 0.000 2.364 72 c HA 0.595 5.139 4.570 -0.045 0.000 0.356 72 c C -0.512 173.208 174.090 -0.618 0.000 1.201 72 c CA -0.609 55.564 56.329 -0.260 0.000 2.227 72 c CB -0.485 41.934 42.510 -0.151 0.000 2.387 72 c HN 0.374 nan 8.230 nan 0.000 0.546 73 Y N 0.246 120.483 120.300 -0.104 0.000 2.470 73 Y HA 0.469 4.990 4.550 -0.049 0.000 0.341 73 Y C -0.067 175.744 175.900 -0.149 0.000 1.021 73 Y CA -0.442 57.586 58.100 -0.120 0.000 1.025 73 Y CB 1.191 39.573 38.460 -0.129 0.000 1.266 73 Y HN 0.647 nan 8.280 nan 0.000 0.448 74 Q N 2.180 121.958 119.800 -0.036 0.000 2.256 74 Q HA 0.519 4.832 4.340 -0.045 0.000 0.257 74 Q C -0.530 175.414 176.000 -0.094 0.000 0.936 74 Q CA -0.839 54.926 55.803 -0.065 0.000 0.903 74 Q CB 1.300 29.993 28.738 -0.075 0.000 1.263 74 Q HN 0.804 nan 8.270 nan 0.000 0.440 75 S N 2.912 118.598 115.700 -0.023 0.000 2.564 75 S HA 0.074 4.517 4.470 -0.045 0.000 0.278 75 S C 0.358 175.038 174.600 0.133 0.000 1.333 75 S CA -0.365 57.827 58.200 -0.013 0.000 1.048 75 S CB 0.375 63.613 63.200 0.063 0.000 0.900 75 S HN 0.661 nan 8.310 nan 0.000 0.505 76 Y N 1.850 122.238 120.300 0.148 0.000 2.314 76 Y HA 0.119 4.637 4.550 -0.053 0.000 0.293 76 Y C 1.565 177.607 175.900 0.237 0.000 1.129 76 Y CA 0.194 58.387 58.100 0.156 0.000 1.201 76 Y CB -0.553 37.961 38.460 0.091 0.000 0.999 76 Y HN 0.563 nan 8.280 nan 0.000 0.541 77 S N -0.624 115.251 115.700 0.291 0.000 2.638 77 S HA 0.383 4.826 4.470 -0.045 0.000 0.298 77 S C 0.165 174.681 174.600 -0.141 0.000 1.111 77 S CA -0.783 57.478 58.200 0.103 0.000 1.027 77 S CB 1.330 64.577 63.200 0.078 0.000 1.064 77 S HN 0.288 nan 8.310 nan 0.000 0.525 78 T N 0.278 114.619 114.554 -0.356 0.000 2.860 78 T HA 0.591 4.914 4.350 -0.045 0.000 0.299 78 T C -0.159 174.470 174.700 -0.118 0.000 1.045 78 T CA -0.403 61.471 62.100 -0.376 0.000 1.071 78 T CB 0.077 68.745 68.868 -0.333 0.000 0.985 78 T HN 0.475 nan 8.240 nan 0.000 0.537 79 M N 1.478 121.043 119.600 -0.058 0.000 2.619 79 M HA 0.387 4.840 4.480 -0.045 0.000 0.297 79 M C 0.057 176.382 176.300 0.041 0.000 1.229 79 M CA -0.933 54.377 55.300 0.018 0.000 0.860 79 M CB 2.637 35.274 32.600 0.061 0.000 1.741 79 M HN 0.756 nan 8.290 nan 0.000 0.462 80 S N 2.945 118.687 115.700 0.070 0.000 2.481 80 S HA 0.592 5.035 4.470 -0.045 0.000 0.276 80 S C -0.682 174.028 174.600 0.184 0.000 1.247 80 S CA -0.636 57.624 58.200 0.100 0.000 1.053 80 S CB -0.327 62.926 63.200 0.088 0.000 0.925 80 S HN 0.535 nan 8.310 nan 0.000 0.491 81 I N 1.874 122.543 120.570 0.164 0.000 2.934 81 I HA 0.705 4.849 4.170 -0.045 0.000 0.306 81 I C -0.826 175.386 176.117 0.159 0.000 1.110 81 I CA -0.758 60.629 61.300 0.146 0.000 1.019 81 I CB 2.496 40.546 38.000 0.083 0.000 1.227 81 I HN 0.324 nan 8.210 nan 0.000 0.434 82 T N 2.136 116.776 114.554 0.143 0.000 2.812 82 T HA 0.375 4.699 4.350 -0.045 0.000 0.282 82 T C -1.043 173.723 174.700 0.109 0.000 0.990 82 T CA -0.388 61.798 62.100 0.143 0.000 0.960 82 T CB 1.159 70.147 68.868 0.200 0.000 0.948 82 T HN 0.509 nan 8.240 nan 0.000 0.438 83 D N 1.752 122.200 120.400 0.080 0.000 2.177 83 D HA 0.430 5.043 4.640 -0.045 0.000 0.247 83 D C -0.504 175.860 176.300 0.106 0.000 1.063 83 D CA -0.258 53.775 54.000 0.055 0.000 0.867 83 D CB 1.181 42.009 40.800 0.047 0.000 1.168 83 D HN 0.487 nan 8.370 nan 0.000 0.445 84 c N 2.583 121.237 118.600 0.089 0.000 2.369 84 c HA 0.632 5.175 4.570 -0.045 0.000 0.322 84 c C 0.308 174.512 174.090 0.189 0.000 1.258 84 c CA -0.832 55.581 56.329 0.138 0.000 1.487 84 c CB 0.706 43.234 42.510 0.030 0.000 2.165 84 c HN 0.537 nan 8.230 nan 0.000 0.483 85 R N 1.951 122.623 120.500 0.286 0.000 2.574 85 R HA 0.347 4.660 4.340 -0.045 0.000 0.288 85 R C -0.553 175.879 176.300 0.219 0.000 1.004 85 R CA -0.330 55.912 56.100 0.237 0.000 0.895 85 R CB 1.214 31.589 30.300 0.125 0.000 1.191 85 R HN 0.899 nan 8.270 nan 0.000 0.444 86 E N 2.058 122.316 120.200 0.096 0.000 2.452 86 E HA -0.015 4.308 4.350 -0.045 0.000 0.261 86 E C -0.335 176.196 176.600 -0.116 0.000 0.987 86 E CA 0.324 56.593 56.400 -0.218 0.000 0.926 86 E CB 0.748 30.340 29.700 -0.179 0.000 0.934 86 E HN 0.629 nan 8.360 nan 0.000 0.452 87 T N 0.483 114.939 114.554 -0.163 0.000 2.862 87 T HA 0.360 4.683 4.350 -0.045 0.000 0.276 87 T C 1.254 175.909 174.700 -0.074 0.000 0.974 87 T CA -0.345 61.707 62.100 -0.079 0.000 0.966 87 T CB 1.545 70.376 68.868 -0.061 0.000 1.072 87 T HN 0.456 nan 8.240 nan 0.000 0.538 88 G N 0.092 108.868 108.800 -0.041 0.000 2.471 88 G HA2 -0.110 3.824 3.960 -0.045 0.000 0.219 88 G HA3 -0.110 3.824 3.960 -0.045 0.000 0.219 88 G C 1.509 176.387 174.900 -0.036 0.000 1.125 88 G CA 0.738 45.818 45.100 -0.032 0.000 0.775 88 G HN 0.962 nan 8.290 nan 0.000 0.548 89 S N -0.607 115.067 115.700 -0.043 0.000 2.575 89 S HA 0.269 4.712 4.470 -0.045 0.000 0.215 89 S C 1.092 175.659 174.600 -0.056 0.000 0.966 89 S CA 0.295 58.471 58.200 -0.040 0.000 0.911 89 S CB 0.105 63.286 63.200 -0.032 0.000 0.780 89 S HN 0.155 nan 8.310 nan 0.000 0.514 90 S N 1.896 117.544 115.700 -0.086 0.000 2.533 90 S HA 0.352 4.796 4.470 -0.045 0.000 0.282 90 S C -0.444 174.124 174.600 -0.053 0.000 1.304 90 S CA -0.318 57.817 58.200 -0.108 0.000 1.063 90 S CB 0.268 63.349 63.200 -0.198 0.000 0.881 90 S HN 0.590 nan 8.310 nan 0.000 0.493 91 K N 4.302 124.685 120.400 -0.029 0.000 2.656 91 K HA 0.135 4.428 4.320 -0.045 0.000 0.253 91 K C -1.507 175.119 176.600 0.043 0.000 1.002 91 K CA -0.677 55.620 56.287 0.017 0.000 0.880 91 K CB 0.697 33.200 32.500 0.006 0.000 1.232 91 K HN 0.721 nan 8.250 nan 0.000 0.456 92 Y N 6.001 126.288 120.300 -0.021 0.000 2.895 92 Y HA -0.018 4.504 4.550 -0.046 0.000 0.334 92 Y C -1.460 174.436 175.900 -0.006 0.000 1.261 92 Y CA -0.296 57.799 58.100 -0.008 0.000 1.560 92 Y CB 0.857 39.316 38.460 -0.002 0.000 1.253 92 Y HN 0.529 nan 8.280 nan 0.000 0.582 93 P HA 0.073 nan 4.420 nan 0.000 0.262 93 P C -0.998 176.073 177.300 -0.382 0.000 1.304 93 P CA 0.389 62.893 63.100 -0.994 0.000 0.859 93 P CB 0.096 31.290 31.700 -0.843 0.000 1.310 94 N N 0.252 118.835 118.700 -0.194 0.000 3.298 94 N HA 0.137 4.851 4.740 -0.045 0.000 0.292 94 N C -0.338 175.135 175.510 -0.061 0.000 1.271 94 N CA -0.368 52.623 53.050 -0.099 0.000 1.184 94 N CB -0.313 38.129 38.487 -0.076 0.000 1.452 94 N HN 0.088 nan 8.380 nan 0.000 0.534 95 c N 1.514 120.096 118.600 -0.031 0.000 2.648 95 c HA 0.548 5.091 4.570 -0.045 0.000 0.419 95 c C 1.010 175.044 174.090 -0.094 0.000 1.352 95 c CA -0.747 55.562 56.329 -0.033 0.000 1.816 95 c CB -1.212 41.374 42.510 0.126 0.000 2.598 95 c HN 0.573 nan 8.230 nan 0.000 0.598 96 A N 3.165 125.791 122.820 -0.324 0.000 2.393 96 A HA 0.853 5.146 4.320 -0.045 0.000 0.306 96 A C -1.449 175.800 177.584 -0.559 0.000 1.050 96 A CA -0.393 51.494 52.037 -0.250 0.000 0.724 96 A CB 0.844 19.767 19.000 -0.129 0.000 1.248 96 A HN 0.794 nan 8.150 nan 0.000 0.424 97 Y N 0.433 120.750 120.300 0.028 0.000 2.524 97 Y HA 0.514 5.038 4.550 -0.044 0.000 0.347 97 Y C 0.147 176.074 175.900 0.045 0.000 1.005 97 Y CA -0.710 57.414 58.100 0.041 0.000 1.025 97 Y CB 2.259 40.752 38.460 0.056 0.000 1.275 97 Y HN 0.694 nan 8.280 nan 0.000 0.460 98 K N 1.476 121.987 120.400 0.185 0.000 2.201 98 K HA 0.453 4.746 4.320 -0.045 0.000 0.278 98 K C -0.964 175.735 176.600 0.165 0.000 1.027 98 K CA -0.240 56.129 56.287 0.137 0.000 0.909 98 K CB 0.772 33.326 32.500 0.090 0.000 1.062 98 K HN 0.736 nan 8.250 nan 0.000 0.465 99 T N 2.990 117.628 114.554 0.140 0.000 2.767 99 T HA 0.260 4.584 4.350 -0.045 0.000 0.284 99 T C -0.808 173.945 174.700 0.089 0.000 0.973 99 T CA -0.335 61.849 62.100 0.140 0.000 0.996 99 T CB 1.358 70.317 68.868 0.150 0.000 0.927 99 T HN 0.518 nan 8.240 nan 0.000 0.456 100 T N 4.186 118.788 114.554 0.079 0.000 2.879 100 T HA 0.355 4.679 4.350 -0.045 0.000 0.290 100 T C -0.342 174.379 174.700 0.035 0.000 0.993 100 T CA -0.826 61.303 62.100 0.049 0.000 0.975 100 T CB 1.532 70.431 68.868 0.053 0.000 0.981 100 T HN 0.490 nan 8.240 nan 0.000 0.439 101 Q N 1.322 121.126 119.800 0.007 0.000 2.259 101 Q HA 0.767 5.081 4.340 -0.045 0.000 0.246 101 Q C -0.429 175.576 176.000 0.010 0.000 0.920 101 Q CA -0.772 55.024 55.803 -0.011 0.000 0.895 101 Q CB 1.607 30.317 28.738 -0.046 0.000 1.220 101 Q HN 0.811 nan 8.270 nan 0.000 0.439 102 A N 2.272 125.104 122.820 0.020 0.000 2.599 102 A HA 0.604 4.898 4.320 -0.045 0.000 0.290 102 A C -1.571 176.029 177.584 0.027 0.000 1.101 102 A CA -0.786 51.267 52.037 0.027 0.000 0.674 102 A CB 1.648 20.674 19.000 0.043 0.000 1.277 102 A HN 0.769 nan 8.150 nan 0.000 0.419 103 N N 0.289 119.000 118.700 0.019 0.000 2.531 103 N HA 0.506 5.219 4.740 -0.045 0.000 0.268 103 N C -1.195 174.312 175.510 -0.006 0.000 1.023 103 N CA -0.348 52.705 53.050 0.005 0.000 0.896 103 N CB 0.850 39.331 38.487 -0.011 0.000 1.233 103 N HN 0.512 nan 8.380 nan 0.000 0.512 104 K N 1.033 121.430 120.400 -0.005 0.000 2.509 104 K HA 0.329 4.622 4.320 -0.045 0.000 0.266 104 K C -0.966 175.611 176.600 -0.037 0.000 0.987 104 K CA -0.799 55.494 56.287 0.010 0.000 0.868 104 K CB 1.476 34.028 32.500 0.086 0.000 1.421 104 K HN 0.503 nan 8.250 nan 0.000 0.444 105 H N 1.568 120.668 119.070 0.050 0.000 2.732 105 H HA 0.205 4.783 4.556 0.037 0.000 0.351 105 H C 0.368 175.707 175.328 0.018 0.000 1.090 105 H CA 0.123 56.191 56.048 0.035 0.000 1.431 105 H CB 0.808 30.584 29.762 0.023 0.000 1.447 105 H HN 0.491 nan 8.280 nan 0.000 0.582 106 I N 0.174 120.804 120.570 0.099 0.000 2.607 106 I HA 0.516 4.660 4.170 -0.045 0.000 0.305 106 I C -0.552 175.473 176.117 -0.152 0.000 0.995 106 I CA -0.895 60.376 61.300 -0.047 0.000 1.148 106 I CB 1.551 39.554 38.000 0.004 0.000 1.323 106 I HN 0.328 nan 8.210 nan 0.000 0.461 107 I N 5.988 126.344 120.570 -0.356 0.000 2.447 107 I HA 0.485 4.629 4.170 -0.045 0.000 0.287 107 I C -0.464 175.394 176.117 -0.432 0.000 1.023 107 I CA -0.910 60.213 61.300 -0.296 0.000 1.083 107 I CB 1.930 39.801 38.000 -0.214 0.000 1.245 107 I HN 0.572 nan 8.210 nan 0.000 0.434 108 V N 2.619 122.384 119.914 -0.248 0.000 2.914 108 V HA 0.941 5.034 4.120 -0.045 0.000 0.314 108 V C -0.137 175.921 176.094 -0.060 0.000 1.084 108 V CA -0.730 61.447 62.300 -0.206 0.000 0.963 108 V CB 1.766 33.463 31.823 -0.210 0.000 1.025 108 V HN 0.742 nan 8.190 nan 0.000 0.432 109 A N 1.763 124.586 122.820 0.005 0.000 2.301 109 A HA 0.785 5.078 4.320 -0.045 0.000 0.312 109 A C -0.140 177.384 177.584 -0.101 0.000 1.182 109 A CA -0.348 51.705 52.037 0.027 0.000 0.826 109 A CB 0.565 19.616 19.000 0.085 0.000 1.134 109 A HN 1.165 nan 8.150 nan 0.000 0.501 110 c N 1.332 119.837 118.600 -0.159 0.000 2.493 110 c HA 0.842 5.385 4.570 -0.045 0.000 0.326 110 c C 0.104 173.923 174.090 -0.453 0.000 1.200 110 c CA -0.489 55.529 56.329 -0.518 0.000 1.739 110 c CB 0.936 42.818 42.510 -1.047 0.000 2.300 110 c HN 0.959 nan 8.230 nan 0.000 0.500 111 E N 0.080 120.039 120.200 -0.401 0.000 2.433 111 E HA 0.625 4.949 4.350 -0.045 0.000 0.278 111 E C -0.248 176.380 176.600 0.047 0.000 0.976 111 E CA -0.334 56.039 56.400 -0.046 0.000 0.793 111 E CB 2.284 31.981 29.700 -0.005 0.000 1.311 111 E HN 1.272 nan 8.360 nan 0.000 0.460 112 G N 1.691 110.605 108.800 0.191 0.000 2.685 112 G HA2 -0.195 3.738 3.960 -0.045 0.000 0.387 112 G HA3 -0.195 3.738 3.960 -0.045 0.000 0.387 112 G C -1.018 173.982 174.900 0.167 0.000 1.324 112 G CA -0.370 44.809 45.100 0.133 0.000 0.878 112 G HN 0.549 nan 8.290 nan 0.000 0.527 113 N N 0.917 119.669 118.700 0.086 0.000 2.549 113 N HA 0.497 5.210 4.740 -0.045 0.000 0.281 113 N C -2.312 173.222 175.510 0.041 0.000 1.084 113 N CA -1.040 52.047 53.050 0.062 0.000 0.862 113 N CB 1.296 39.801 38.487 0.030 0.000 1.333 113 N HN 0.533 nan 8.380 nan 0.000 0.523 114 P HA 0.053 nan 4.420 nan 0.000 0.268 114 P C -0.996 176.359 177.300 0.092 0.000 1.205 114 P CA 0.041 63.172 63.100 0.052 0.000 0.771 114 P CB 0.288 32.004 31.700 0.026 0.000 0.858 115 Y N 3.316 123.579 120.300 -0.063 0.000 2.584 115 Y HA 0.359 4.883 4.550 -0.044 0.000 0.351 115 Y C 0.171 176.001 175.900 -0.117 0.000 1.030 115 Y CA -0.405 57.644 58.100 -0.085 0.000 1.332 115 Y CB -0.090 38.308 38.460 -0.103 0.000 1.148 115 Y HN 0.224 nan 8.280 nan 0.000 0.528 116 V N 4.331 124.080 119.914 -0.274 0.000 3.102 116 V HA 0.753 4.846 4.120 -0.045 0.000 0.312 116 V C -2.953 172.890 176.094 -0.419 0.000 1.135 116 V CA -3.289 58.837 62.300 -0.290 0.000 1.022 116 V CB 1.995 33.722 31.823 -0.159 0.000 1.056 116 V HN 0.496 nan 8.190 nan 0.000 0.436 117 P HA 0.308 nan 4.420 nan 0.000 0.271 117 P C 0.449 177.357 177.300 -0.652 0.000 1.216 117 P CA 0.226 62.893 63.100 -0.721 0.000 0.771 117 P CB 1.124 32.089 31.700 -1.226 0.000 0.864 118 V N -0.327 119.378 119.914 -0.349 0.000 3.548 118 V HA 0.364 4.457 4.120 -0.045 0.000 0.279 118 V C 0.070 176.320 176.094 0.260 0.000 1.446 118 V CA 0.328 62.613 62.300 -0.024 0.000 1.023 118 V CB -0.853 30.970 31.823 0.001 0.000 0.820 118 V HN 0.596 nan 8.190 nan 0.000 0.438 119 H N -0.322 118.820 119.070 0.119 0.000 3.029 119 H HA 0.584 5.115 4.556 -0.041 0.000 0.358 119 H C -1.967 173.506 175.328 0.242 0.000 1.129 119 H CA -0.850 55.341 56.048 0.238 0.000 1.230 119 H CB 1.946 31.767 29.762 0.098 0.000 1.827 119 H HN 0.132 nan 8.280 nan 0.000 0.530 120 F N 4.673 124.341 119.950 -0.470 0.000 2.371 120 F HA 0.223 4.714 4.527 -0.061 0.000 0.363 120 F C 0.430 175.779 175.800 -0.753 0.000 1.122 120 F CA -0.172 57.498 58.000 -0.550 0.000 1.129 120 F CB 0.978 39.405 39.000 -0.956 0.000 1.173 120 F HN 0.799 nan 8.300 nan 0.000 0.489 121 D N 3.586 123.564 120.400 -0.704 0.000 2.269 121 D HA 0.373 4.986 4.640 -0.045 0.000 0.220 121 D C -0.286 175.897 176.300 -0.195 0.000 0.962 121 D CA 1.128 54.949 54.000 -0.300 0.000 0.884 121 D CB 0.463 41.215 40.800 -0.080 0.000 1.023 121 D HN 0.577 nan 8.370 nan 0.000 0.484 122 A N -1.302 121.288 122.820 -0.385 0.000 2.586 122 A HA 0.633 4.926 4.320 -0.045 0.000 0.291 122 A C -1.257 176.238 177.584 -0.149 0.000 1.062 122 A CA -0.664 51.306 52.037 -0.111 0.000 0.666 122 A CB 1.212 20.175 19.000 -0.062 0.000 1.281 122 A HN -0.032 nan 8.150 nan 0.000 0.421 123 S N -0.617 115.137 115.700 0.090 0.000 2.532 123 S HA 0.828 5.271 4.470 -0.045 0.000 0.301 123 S C -0.102 174.548 174.600 0.083 0.000 1.083 123 S CA -0.019 58.249 58.200 0.114 0.000 1.025 123 S CB 1.574 64.896 63.200 0.203 0.000 1.056 123 S HN 1.977 nan 8.310 nan 0.000 0.494 124 V N 0.000 119.973 119.914 0.099 0.000 2.409 124 V HA 0.000 4.093 4.120 -0.045 0.000 0.244 124 V CA 0.000 62.354 62.300 0.091 0.000 1.235 124 V CB 0.000 31.846 31.823 0.038 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556