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 2oqf_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT XcYQSYSTMS ITAcRETGSS 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 0.000 176.600 176.600 0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 2 E N 1.701 121.900 120.200 -0.001 0.000 2.529 2 E HA -0.031 4.319 4.350 -0.000 0.000 0.259 2 E C -0.477 176.124 176.600 0.002 0.000 0.966 2 E CA 0.354 56.755 56.400 0.001 0.000 0.937 2 E CB 0.527 30.226 29.700 -0.002 0.000 0.923 2 E HN 0.470 nan 8.360 nan 0.000 0.468 3 T N 1.478 116.036 114.554 0.006 0.000 2.898 3 T HA 0.284 4.634 4.350 -0.000 0.000 0.301 3 T C 1.207 175.912 174.700 0.009 0.000 1.049 3 T CA -0.225 61.878 62.100 0.006 0.000 1.095 3 T CB 1.599 70.472 68.868 0.008 0.000 0.976 3 T HN 0.516 nan 8.240 nan 0.000 0.539 4 A N 2.195 125.016 122.820 0.001 0.000 1.940 4 A HA 0.111 4.431 4.320 -0.000 0.000 0.219 4 A C 2.645 180.253 177.584 0.039 0.000 1.176 4 A CA 1.916 53.953 52.037 0.001 0.000 0.631 4 A CB -1.494 17.491 19.000 -0.024 0.000 0.814 4 A HN 1.276 nan 8.150 nan 0.000 0.446 5 A N -0.259 122.576 122.820 0.025 0.000 1.877 5 A HA 0.180 4.500 4.320 -0.000 0.000 0.216 5 A C 2.501 180.153 177.584 0.113 0.000 1.186 5 A CA 2.063 54.128 52.037 0.046 0.000 0.620 5 A CB -0.971 18.031 19.000 0.003 0.000 0.822 5 A HN 1.060 nan 8.150 nan 0.000 0.443 6 A N -0.300 122.563 122.820 0.072 0.000 1.929 6 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 6 A C 2.103 179.726 177.584 0.065 0.000 1.176 6 A CA 1.875 53.952 52.037 0.067 0.000 0.628 6 A CB -0.417 18.604 19.000 0.035 0.000 0.816 6 A HN 0.569 nan 8.150 nan 0.000 0.444 7 K N -1.227 119.205 120.400 0.055 0.000 2.026 7 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 7 K C 1.784 178.415 176.600 0.052 0.000 1.048 7 K CA 1.798 58.100 56.287 0.026 0.000 0.929 7 K CB -0.386 32.120 32.500 0.009 0.000 0.713 7 K HN 0.375 nan 8.250 nan 0.000 0.439 8 F N 2.128 122.088 119.950 0.018 0.000 2.161 8 F HA -0.165 4.362 4.527 -0.001 0.000 0.300 8 F C 1.710 177.564 175.800 0.089 0.000 1.089 8 F CA 1.827 59.897 58.000 0.117 0.000 1.282 8 F CB 0.021 39.092 39.000 0.118 0.000 1.010 8 F HN 0.167 nan 8.300 nan 0.000 0.485 9 E N -0.215 120.116 120.200 0.218 0.000 2.106 9 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 9 E C 2.287 178.882 176.600 -0.009 0.000 0.984 9 E CA 1.031 57.504 56.400 0.121 0.000 0.806 9 E CB -0.240 29.544 29.700 0.140 0.000 0.750 9 E HN 0.385 nan 8.360 nan 0.000 0.458 10 R N 0.947 121.427 120.500 -0.034 0.000 2.075 10 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 10 R C 2.077 178.292 176.300 -0.141 0.000 1.126 10 R CA 1.458 57.523 56.100 -0.059 0.000 0.963 10 R CB 0.096 30.366 30.300 -0.050 0.000 0.858 10 R HN 0.180 nan 8.270 nan 0.000 0.435 11 Q N -1.475 118.128 119.800 -0.327 0.000 2.245 11 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 11 Q C 0.886 176.294 176.000 -0.987 0.000 0.955 11 Q CA 0.846 56.253 55.803 -0.660 0.000 0.870 11 Q CB 0.453 28.656 28.738 -0.892 0.000 0.945 11 Q HN 0.578 nan 8.270 nan 0.000 0.461 12 H N -2.226 116.531 119.070 -0.521 0.000 3.622 12 H HA 0.239 4.795 4.556 0.000 0.000 0.259 12 H C 0.044 175.176 175.328 -0.328 0.000 1.145 12 H CA -0.061 55.588 56.048 -0.665 0.000 1.178 12 H CB 0.910 30.036 29.762 -1.059 0.000 1.542 12 H HN 0.085 nan 8.280 nan 0.000 0.586 13 M N 1.574 121.135 119.600 -0.064 0.000 2.157 13 M HA 0.187 4.667 4.480 -0.000 0.000 0.354 13 M C -0.402 175.953 176.300 0.090 0.000 1.170 13 M CA -0.108 55.222 55.300 0.049 0.000 1.060 13 M CB 1.134 33.790 32.600 0.093 0.000 1.615 13 M HN 0.009 nan 8.290 nan 0.000 0.460 14 D N 0.992 121.432 120.400 0.066 0.000 2.735 14 D HA 0.305 4.945 4.640 -0.000 0.000 0.291 14 D C 0.323 176.697 176.300 0.124 0.000 1.205 14 D CA 0.003 54.050 54.000 0.078 0.000 0.777 14 D CB 0.692 41.535 40.800 0.072 0.000 1.234 14 D HN 0.422 nan 8.370 nan 0.000 0.520 15 S N -0.655 115.107 115.700 0.103 0.000 2.402 15 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 15 S C 1.947 176.611 174.600 0.106 0.000 1.021 15 S CA 1.026 59.292 58.200 0.109 0.000 0.974 15 S CB -0.076 63.174 63.200 0.083 0.000 0.800 15 S HN 0.529 nan 8.310 nan 0.000 0.484 16 S N 1.453 117.206 115.700 0.088 0.000 2.555 16 S HA -0.010 4.460 4.470 -0.000 0.000 0.230 16 S C 0.807 175.447 174.600 0.067 0.000 0.978 16 S CA 0.486 58.724 58.200 0.063 0.000 0.934 16 S CB -0.695 62.531 63.200 0.043 0.000 0.766 16 S HN 0.561 nan 8.310 nan 0.000 0.533 17 T N -0.582 114.040 114.554 0.112 0.000 2.809 17 T HA 0.546 4.896 4.350 -0.000 0.000 0.284 17 T C 0.863 175.571 174.700 0.013 0.000 0.992 17 T CA -0.160 61.977 62.100 0.062 0.000 0.957 17 T CB 1.763 70.682 68.868 0.085 0.000 0.942 17 T HN 0.158 nan 8.240 nan 0.000 0.439 18 S N 2.283 117.940 115.700 -0.071 0.000 2.442 18 S HA 0.357 4.827 4.470 -0.000 0.000 0.236 18 S C 0.949 175.338 174.600 -0.351 0.000 1.007 18 S CA 0.183 58.321 58.200 -0.104 0.000 0.965 18 S CB -0.430 62.727 63.200 -0.072 0.000 0.773 18 S HN 1.642 nan 8.310 nan 0.000 0.504 19 A N -0.241 122.204 122.820 -0.625 0.000 2.597 19 A HA 0.741 5.061 4.320 -0.000 0.000 0.292 19 A C -0.853 176.282 177.584 -0.747 0.000 1.057 19 A CA -0.481 51.057 52.037 -0.832 0.000 0.674 19 A CB 0.263 19.042 19.000 -0.367 0.000 1.278 19 A HN 1.011 nan 8.150 nan 0.000 0.416 20 A N 0.675 123.061 122.820 -0.723 0.000 2.347 20 A HA 0.560 4.880 4.320 -0.000 0.000 0.287 20 A C 0.855 178.270 177.584 -0.283 0.000 1.199 20 A CA 0.395 52.045 52.037 -0.646 0.000 0.851 20 A CB -0.273 18.188 19.000 -0.899 0.000 1.118 20 A HN 1.376 nan 8.150 nan 0.000 0.525 21 S N 1.376 116.989 115.700 -0.146 0.000 2.486 21 S HA 0.095 4.565 4.470 -0.000 0.000 0.220 21 S C 1.016 175.601 174.600 -0.025 0.000 1.011 21 S CA 0.575 58.730 58.200 -0.075 0.000 0.921 21 S CB 0.076 63.246 63.200 -0.050 0.000 0.785 21 S HN 0.759 nan 8.310 nan 0.000 0.517 22 S N 1.235 116.946 115.700 0.019 0.000 2.578 22 S HA 0.397 4.867 4.470 -0.000 0.000 0.301 22 S C 1.198 175.839 174.600 0.067 0.000 1.091 22 S CA -0.318 57.910 58.200 0.047 0.000 1.032 22 S CB 1.475 64.715 63.200 0.066 0.000 1.064 22 S HN 0.274 nan 8.310 nan 0.000 0.508 23 S N 3.259 118.991 115.700 0.055 0.000 2.423 23 S HA -0.052 4.417 4.470 -0.000 0.000 0.231 23 S C 0.985 175.641 174.600 0.093 0.000 1.014 23 S CA 0.755 58.994 58.200 0.066 0.000 0.965 23 S CB -0.452 62.776 63.200 0.047 0.000 0.785 23 S HN 0.754 nan 8.310 nan 0.000 0.495 24 N N 0.460 119.211 118.700 0.084 0.000 2.322 24 N HA 0.113 4.853 4.740 -0.000 0.000 0.194 24 N C 0.860 176.414 175.510 0.072 0.000 1.126 24 N CA 0.156 53.250 53.050 0.073 0.000 0.845 24 N CB -0.350 38.159 38.487 0.038 0.000 0.976 24 N HN 0.606 nan 8.380 nan 0.000 0.475 25 Y N 1.146 121.432 120.300 -0.023 0.000 2.151 25 Y HA -0.313 4.236 4.550 -0.000 0.000 0.284 25 Y C 2.201 178.041 175.900 -0.100 0.000 1.166 25 Y CA 1.490 59.550 58.100 -0.066 0.000 1.163 25 Y CB -0.433 37.993 38.460 -0.058 0.000 0.974 25 Y HN 0.053 nan 8.280 nan 0.000 0.511 26 c N 0.853 119.509 118.600 0.094 0.000 2.446 26 c HA -0.159 4.411 4.570 -0.000 0.000 0.277 26 c C 2.524 176.528 174.090 -0.143 0.000 1.275 26 c CA 1.153 57.459 56.329 -0.039 0.000 1.727 26 c CB -1.337 41.246 42.510 0.122 0.000 2.010 26 c HN 0.646 nan 8.230 nan 0.000 0.486 27 N N 0.941 119.651 118.700 0.016 0.000 2.061 27 N HA -0.199 4.541 4.740 -0.000 0.000 0.193 27 N C 1.726 177.194 175.510 -0.070 0.000 1.030 27 N CA 1.797 54.882 53.050 0.058 0.000 0.856 27 N CB -0.747 37.786 38.487 0.077 0.000 1.023 27 N HN 0.720 nan 8.380 nan 0.000 0.424 28 Q N 0.091 119.799 119.800 -0.152 0.000 1.990 28 Q HA 0.000 4.340 4.340 -0.000 0.000 0.200 28 Q C 1.889 177.709 176.000 -0.301 0.000 0.980 28 Q CA 1.445 57.125 55.803 -0.205 0.000 0.832 28 Q CB -0.091 28.511 28.738 -0.226 0.000 0.897 28 Q HN 0.142 nan 8.270 nan 0.000 0.427 29 M N -0.479 118.808 119.600 -0.522 0.000 2.175 29 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 29 M C 2.027 178.137 176.300 -0.318 0.000 1.063 29 M CA 1.200 56.120 55.300 -0.633 0.000 1.119 29 M CB -0.622 31.173 32.600 -1.341 0.000 1.377 29 M HN 0.411 nan 8.290 nan 0.000 0.415 30 M N -0.433 119.021 119.600 -0.243 0.000 2.296 30 M HA -0.154 4.326 4.480 -0.000 0.000 0.265 30 M C 2.023 178.274 176.300 -0.082 0.000 1.064 30 M CA 1.315 56.519 55.300 -0.159 0.000 1.109 30 M CB -1.108 31.204 32.600 -0.480 0.000 1.396 30 M HN 0.269 nan 8.290 nan 0.000 0.430 31 K N 0.482 120.833 120.400 -0.082 0.000 2.021 31 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 31 K C 2.101 178.669 176.600 -0.055 0.000 1.047 31 K CA 1.670 57.933 56.287 -0.040 0.000 0.943 31 K CB 0.057 32.533 32.500 -0.040 0.000 0.725 31 K HN 0.310 nan 8.250 nan 0.000 0.439 32 S N 0.080 115.725 115.700 -0.093 0.000 2.481 32 S HA 0.024 4.494 4.470 -0.000 0.000 0.231 32 S C 1.411 175.971 174.600 -0.068 0.000 0.996 32 S CA 0.257 58.406 58.200 -0.085 0.000 0.942 32 S CB 0.026 63.155 63.200 -0.118 0.000 0.768 32 S HN 0.185 nan 8.310 nan 0.000 0.520 33 R N 1.699 122.164 120.500 -0.058 0.000 2.426 33 R HA 0.269 4.609 4.340 -0.000 0.000 0.263 33 R C -0.209 176.074 176.300 -0.029 0.000 0.961 33 R CA -0.046 56.037 56.100 -0.030 0.000 1.086 33 R CB -1.084 29.232 30.300 0.027 0.000 1.186 33 R HN 0.455 nan 8.270 nan 0.000 0.537 34 N N 0.529 119.216 118.700 -0.022 0.000 2.754 34 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 34 N C 0.272 175.781 175.510 -0.001 0.000 1.093 34 N CA 0.628 53.673 53.050 -0.007 0.000 0.699 34 N CB -1.685 36.796 38.487 -0.010 0.000 1.016 34 N HN 0.310 nan 8.380 nan 0.000 0.552 35 L N -0.725 120.497 121.223 -0.001 0.000 2.640 35 L HA 0.132 4.472 4.340 -0.000 0.000 0.230 35 L C 1.538 178.453 176.870 0.075 0.000 1.123 35 L CA 1.036 55.880 54.840 0.006 0.000 0.900 35 L CB 0.210 42.243 42.059 -0.044 0.000 1.146 35 L HN 0.309 nan 8.230 nan 0.000 0.484 36 T N -5.377 109.240 114.554 0.106 0.000 3.266 36 T HA 0.196 4.546 4.350 -0.000 0.000 0.278 36 T C 1.295 176.132 174.700 0.227 0.000 1.010 36 T CA -0.528 61.688 62.100 0.193 0.000 0.909 36 T CB 0.275 69.260 68.868 0.194 0.000 1.122 36 T HN -0.100 nan 8.240 nan 0.000 0.536 37 K N 1.998 122.493 120.400 0.159 0.000 1.973 37 K HA 0.005 4.325 4.320 -0.000 0.000 0.210 37 K C 1.097 177.849 176.600 0.252 0.000 1.045 37 K CA 1.472 57.852 56.287 0.156 0.000 0.937 37 K CB -0.189 32.357 32.500 0.077 0.000 0.721 37 K HN 0.384 nan 8.250 nan 0.000 0.438 38 D N -0.423 120.047 120.400 0.117 0.000 2.389 38 D HA 0.028 4.668 4.640 -0.000 0.000 0.206 38 D C 0.488 176.530 176.300 -0.431 0.000 1.055 38 D CA 0.200 54.173 54.000 -0.045 0.000 0.856 38 D CB 0.938 41.703 40.800 -0.058 0.000 0.957 38 D HN 0.067 nan 8.370 nan 0.000 0.509 39 R N -0.348 120.020 120.500 -0.220 0.000 2.663 39 R HA 0.292 4.632 4.340 -0.000 0.000 0.267 39 R C -1.581 174.779 176.300 0.100 0.000 1.038 39 R CA -0.593 55.351 56.100 -0.259 0.000 0.886 39 R CB 1.200 31.409 30.300 -0.153 0.000 1.249 39 R HN -0.111 nan 8.270 nan 0.000 0.463 40 c N 2.980 121.681 118.600 0.168 0.000 2.555 40 c HA 0.208 4.778 4.570 -0.000 0.000 0.385 40 c C 0.550 174.736 174.090 0.161 0.000 1.296 40 c CA -0.368 56.087 56.329 0.209 0.000 1.757 40 c CB -0.412 42.176 42.510 0.130 0.000 2.445 40 c HN 0.607 nan 8.230 nan 0.000 0.571 41 K N 5.171 125.691 120.400 0.200 0.000 2.382 41 K HA 0.081 4.401 4.320 -0.000 0.000 0.286 41 K C -1.509 175.230 176.600 0.231 0.000 1.062 41 K CA -0.778 55.600 56.287 0.152 0.000 1.000 41 K CB 0.686 33.239 32.500 0.088 0.000 0.954 41 K HN 0.383 nan 8.250 nan 0.000 0.470 42 P HA -0.099 nan 4.420 nan 0.000 0.221 42 P C -0.647 176.766 177.300 0.188 0.000 1.150 42 P CA 0.548 63.730 63.100 0.136 0.000 0.800 42 P CB 0.331 32.072 31.700 0.069 0.000 0.787 43 V N -0.725 119.278 119.914 0.149 0.000 2.668 43 V HA 0.519 4.639 4.120 -0.000 0.000 0.304 43 V C -0.733 175.388 176.094 0.045 0.000 1.071 43 V CA -0.636 61.731 62.300 0.112 0.000 0.894 43 V CB 1.915 33.789 31.823 0.084 0.000 1.008 43 V HN -0.077 nan 8.190 nan 0.000 0.425 44 N N 1.316 119.999 118.700 -0.029 0.000 2.484 44 N HA 0.755 5.495 4.740 -0.000 0.000 0.269 44 N C -1.401 173.933 175.510 -0.293 0.000 1.237 44 N CA -0.272 52.663 53.050 -0.193 0.000 0.838 44 N CB 2.690 40.960 38.487 -0.361 0.000 1.593 44 N HN 0.692 nan 8.380 nan 0.000 0.485 45 T N 1.592 115.856 114.554 -0.484 0.000 2.921 45 T HA 0.502 4.852 4.350 -0.000 0.000 0.297 45 T C -1.194 173.080 174.700 -0.710 0.000 1.013 45 T CA -0.308 61.444 62.100 -0.579 0.000 0.990 45 T CB 0.260 68.597 68.868 -0.885 0.000 1.023 45 T HN 0.250 nan 8.240 nan 0.000 0.447 46 F N 1.510 121.297 119.950 -0.272 0.000 2.422 46 F HA 0.635 5.162 4.527 0.001 0.000 0.333 46 F C 0.172 175.726 175.800 -0.410 0.000 1.095 46 F CA -0.953 56.874 58.000 -0.288 0.000 1.038 46 F CB 1.387 40.290 39.000 -0.161 0.000 1.156 46 F HN 0.172 nan 8.300 nan 0.000 0.483 47 V N 3.051 122.851 119.914 -0.190 0.000 2.417 47 V HA 0.238 4.358 4.120 -0.000 0.000 0.291 47 V C -0.273 175.707 176.094 -0.190 0.000 1.024 47 V CA -0.855 61.360 62.300 -0.142 0.000 0.861 47 V CB 1.204 33.060 31.823 0.054 0.000 0.985 47 V HN 0.656 nan 8.190 nan 0.000 0.436 48 H N 4.243 123.359 119.070 0.076 0.000 2.508 48 H HA 0.504 5.060 4.556 -0.000 0.000 0.224 48 H C -0.277 175.083 175.328 0.053 0.000 1.723 48 H CA -0.200 55.879 56.048 0.053 0.000 1.251 48 H CB 0.436 30.203 29.762 0.008 0.000 1.627 48 H HN 0.633 nan 8.280 nan 0.000 0.543 49 E N 0.652 120.931 120.200 0.131 0.000 2.445 49 E HA 0.217 4.567 4.350 -0.000 0.000 0.273 49 E C -0.035 176.622 176.600 0.094 0.000 0.961 49 E CA -0.804 55.660 56.400 0.106 0.000 0.807 49 E CB 1.722 31.480 29.700 0.098 0.000 1.362 49 E HN 0.368 nan 8.360 nan 0.000 0.453 50 S N -0.051 115.695 115.700 0.077 0.000 2.593 50 S HA 0.076 4.546 4.470 -0.000 0.000 0.269 50 S C 1.183 175.828 174.600 0.076 0.000 1.334 50 S CA -0.506 57.736 58.200 0.069 0.000 1.015 50 S CB 0.641 63.873 63.200 0.053 0.000 0.912 50 S HN 0.526 nan 8.310 nan 0.000 0.541 51 L N 2.299 123.566 121.223 0.074 0.000 2.042 51 L HA 0.024 4.364 4.340 -0.000 0.000 0.210 51 L C 2.608 179.509 176.870 0.052 0.000 1.076 51 L CA 2.402 57.289 54.840 0.078 0.000 0.749 51 L CB -1.433 40.667 42.059 0.070 0.000 0.893 51 L HN 0.962 nan 8.230 nan 0.000 0.432 52 A N -0.985 121.859 122.820 0.039 0.000 1.902 52 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 52 A C 1.969 179.568 177.584 0.024 0.000 1.181 52 A CA 1.819 53.871 52.037 0.024 0.000 0.623 52 A CB -0.820 18.194 19.000 0.024 0.000 0.818 52 A HN 0.498 nan 8.150 nan 0.000 0.443 53 D N -0.292 120.130 120.400 0.037 0.000 2.092 53 D HA -0.119 4.521 4.640 -0.000 0.000 0.193 53 D C 2.011 178.332 176.300 0.035 0.000 0.994 53 D CA 1.563 55.587 54.000 0.039 0.000 0.828 53 D CB -0.390 40.442 40.800 0.053 0.000 0.963 53 D HN 0.193 nan 8.370 nan 0.000 0.450 54 V N 0.504 120.452 119.914 0.056 0.000 2.427 54 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 54 V C 2.339 178.422 176.094 -0.017 0.000 1.051 54 V CA 1.538 63.875 62.300 0.062 0.000 1.048 54 V CB -0.483 31.434 31.823 0.156 0.000 0.666 54 V HN 0.233 nan 8.190 nan 0.000 0.456 55 Q N -0.270 119.510 119.800 -0.033 0.000 2.172 55 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 55 Q C 2.403 178.345 176.000 -0.096 0.000 0.964 55 Q CA 1.373 57.121 55.803 -0.092 0.000 0.855 55 Q CB -0.349 28.351 28.738 -0.062 0.000 0.918 55 Q HN 0.669 nan 8.270 nan 0.000 0.444 56 A N 0.488 123.275 122.820 -0.055 0.000 2.024 56 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 56 A C 2.237 179.763 177.584 -0.096 0.000 1.164 56 A CA 1.066 53.071 52.037 -0.052 0.000 0.643 56 A CB -0.564 18.429 19.000 -0.011 0.000 0.806 56 A HN 0.216 nan 8.150 nan 0.000 0.451 57 V N -0.899 118.950 119.914 -0.109 0.000 2.568 57 V HA -0.330 3.790 4.120 -0.000 0.000 0.253 57 V C 2.365 178.319 176.094 -0.233 0.000 1.072 57 V CA 1.902 64.116 62.300 -0.142 0.000 1.084 57 V CB -1.177 30.590 31.823 -0.094 0.000 0.676 57 V HN 0.723 nan 8.190 nan 0.000 0.469 58 c N 0.735 119.137 118.600 -0.330 0.000 2.449 58 c HA -0.027 4.543 4.570 -0.000 0.000 0.283 58 c C 2.473 176.150 174.090 -0.690 0.000 1.453 58 c CA 1.007 56.948 56.329 -0.647 0.000 1.779 58 c CB -1.486 40.753 42.510 -0.451 0.000 1.779 58 c HN 0.727 nan 8.230 nan 0.000 0.546 59 S N -1.137 114.372 115.700 -0.318 0.000 2.575 59 S HA 0.214 4.684 4.470 -0.000 0.000 0.237 59 S C 0.420 174.990 174.600 -0.050 0.000 0.975 59 S CA -0.339 57.767 58.200 -0.156 0.000 0.960 59 S CB -0.011 63.152 63.200 -0.061 0.000 0.822 59 S HN 0.715 nan 8.310 nan 0.000 0.472 60 Q N 1.116 120.848 119.800 -0.113 0.000 3.071 60 Q HA 0.419 4.759 4.340 -0.000 0.000 0.204 60 Q C -0.521 175.439 176.000 -0.066 0.000 1.165 60 Q CA -0.875 54.716 55.803 -0.353 0.000 0.372 60 Q CB 0.112 28.320 28.738 -0.883 0.000 5.650 60 Q HN 0.125 nan 8.270 nan 0.000 0.309 61 K N 2.279 122.531 120.400 -0.246 0.000 2.315 61 K HA 0.052 4.372 4.320 -0.000 0.000 0.291 61 K C -0.688 175.870 176.600 -0.070 0.000 1.074 61 K CA 0.027 56.319 56.287 0.009 0.000 0.936 61 K CB -0.149 32.369 32.500 0.030 0.000 1.049 61 K HN 0.252 nan 8.250 nan 0.000 0.471 62 N N 3.527 122.125 118.700 -0.170 0.000 2.452 62 N HA 0.102 4.842 4.740 -0.000 0.000 0.266 62 N C -0.981 174.321 175.510 -0.345 0.000 1.209 62 N CA -0.125 52.574 53.050 -0.585 0.000 0.929 62 N CB 0.363 38.610 38.487 -0.399 0.000 1.063 62 N HN 0.319 nan 8.380 nan 0.000 0.472 63 V N 0.195 119.888 119.914 -0.368 0.000 3.160 63 V HA 0.893 5.013 4.120 -0.000 0.000 0.310 63 V C -0.086 175.893 176.094 -0.191 0.000 1.181 63 V CA -1.409 60.764 62.300 -0.212 0.000 1.047 63 V CB 0.984 32.711 31.823 -0.159 0.000 1.068 63 V HN 0.675 nan 8.190 nan 0.000 0.441 64 A N 0.366 123.108 122.820 -0.129 0.000 2.425 64 A HA 0.582 4.902 4.320 -0.000 0.000 0.249 64 A C 0.386 177.910 177.584 -0.102 0.000 1.084 64 A CA -0.090 51.885 52.037 -0.102 0.000 0.781 64 A CB -0.137 18.818 19.000 -0.074 0.000 1.019 64 A HN 1.145 nan 8.150 nan 0.000 0.490 65 c N 1.456 120.001 118.600 -0.091 0.000 2.500 65 c HA 0.231 4.801 4.570 -0.000 0.000 0.367 65 c C 2.050 176.095 174.090 -0.076 0.000 1.283 65 c CA -0.470 55.804 56.329 -0.092 0.000 2.456 65 c CB 0.460 42.920 42.510 -0.083 0.000 2.457 65 c HN 1.069 nan 8.230 nan 0.000 0.632 66 K N 1.575 121.927 120.400 -0.080 0.000 2.103 66 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 66 K C 1.543 178.116 176.600 -0.046 0.000 1.048 66 K CA 2.011 58.263 56.287 -0.060 0.000 0.930 66 K CB -0.223 32.241 32.500 -0.061 0.000 0.716 66 K HN 0.777 nan 8.250 nan 0.000 0.444 67 N N -0.160 118.512 118.700 -0.047 0.000 2.609 67 N HA -0.049 4.691 4.740 -0.000 0.000 0.190 67 N C 0.941 176.437 175.510 -0.023 0.000 1.157 67 N CA 1.169 54.203 53.050 -0.028 0.000 0.918 67 N CB 0.162 38.637 38.487 -0.020 0.000 0.978 67 N HN 0.280 nan 8.380 nan 0.000 0.448 68 G N -1.334 107.447 108.800 -0.031 0.000 2.195 68 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.246 68 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.246 68 G C -0.305 174.578 174.900 -0.027 0.000 0.984 68 G CA 0.219 45.302 45.100 -0.027 0.000 0.633 68 G HN 0.540 nan 8.290 nan 0.000 0.525 69 Q N 1.210 120.995 119.800 -0.026 0.000 2.259 69 Q HA 0.566 4.906 4.340 -0.000 0.000 0.246 69 Q C 0.828 176.805 176.000 -0.039 0.000 0.920 69 Q CA 0.260 56.051 55.803 -0.020 0.000 0.895 69 Q CB 1.182 29.919 28.738 -0.003 0.000 1.220 69 Q HN 0.495 nan 8.270 nan 0.000 0.439 73 Y N 1.045 121.273 120.300 -0.120 0.000 2.421 73 Y HA 0.577 5.128 4.550 0.002 0.000 0.339 73 Y C -0.069 175.739 175.900 -0.153 0.000 0.996 73 Y CA -0.337 57.690 58.100 -0.123 0.000 1.046 73 Y CB 1.523 39.912 38.460 -0.118 0.000 1.226 73 Y HN 0.669 nan 8.280 nan 0.000 0.445 74 Q N 2.200 121.974 119.800 -0.043 0.000 2.257 74 Q HA 0.454 4.794 4.340 -0.000 0.000 0.255 74 Q C -0.462 175.492 176.000 -0.077 0.000 0.920 74 Q CA -0.794 54.970 55.803 -0.066 0.000 0.927 74 Q CB 1.088 29.778 28.738 -0.081 0.000 1.229 74 Q HN 0.789 nan 8.270 nan 0.000 0.433 75 S N 3.227 118.921 115.700 -0.011 0.000 2.549 75 S HA 0.025 4.495 4.470 -0.000 0.000 0.283 75 S C 0.410 175.086 174.600 0.127 0.000 1.320 75 S CA -0.327 57.873 58.200 0.001 0.000 1.058 75 S CB 0.336 63.583 63.200 0.078 0.000 0.882 75 S HN 0.653 nan 8.310 nan 0.000 0.498 76 Y N 2.324 122.714 120.300 0.149 0.000 2.274 76 Y HA 0.011 4.560 4.550 -0.001 0.000 0.290 76 Y C 1.811 177.864 175.900 0.256 0.000 1.145 76 Y CA 0.768 58.957 58.100 0.149 0.000 1.203 76 Y CB -0.836 37.679 38.460 0.092 0.000 0.984 76 Y HN 0.899 nan 8.280 nan 0.000 0.533 77 S N -1.105 114.800 115.700 0.342 0.000 2.638 77 S HA 0.529 4.999 4.470 -0.000 0.000 0.302 77 S C 0.011 174.555 174.600 -0.093 0.000 1.096 77 S CA -0.536 57.759 58.200 0.159 0.000 0.953 77 S CB 1.795 65.063 63.200 0.113 0.000 1.107 77 S HN 0.202 nan 8.310 nan 0.000 0.503 78 T N 0.160 114.515 114.554 -0.331 0.000 2.860 78 T HA 0.555 4.905 4.350 -0.000 0.000 0.299 78 T C 0.005 174.640 174.700 -0.108 0.000 1.045 78 T CA -0.499 61.382 62.100 -0.366 0.000 1.071 78 T CB -0.084 68.599 68.868 -0.308 0.000 0.985 78 T HN 0.708 nan 8.240 nan 0.000 0.537 79 M N 1.460 121.034 119.600 -0.043 0.000 2.550 79 M HA 0.357 4.837 4.480 -0.000 0.000 0.292 79 M C 0.018 176.349 176.300 0.053 0.000 1.221 79 M CA -0.906 54.411 55.300 0.029 0.000 0.873 79 M CB 2.674 35.317 32.600 0.071 0.000 1.727 79 M HN 0.777 nan 8.290 nan 0.000 0.459 80 S N 3.131 118.878 115.700 0.079 0.000 2.465 80 S HA 0.503 4.973 4.470 -0.000 0.000 0.280 80 S C -0.666 174.057 174.600 0.204 0.000 1.232 80 S CA -0.469 57.799 58.200 0.113 0.000 1.066 80 S CB -0.563 62.699 63.200 0.103 0.000 0.929 80 S HN 0.512 nan 8.310 nan 0.000 0.494 81 I N 1.939 122.616 120.570 0.178 0.000 3.042 81 I HA 0.727 4.897 4.170 -0.000 0.000 0.310 81 I C -0.771 175.433 176.117 0.145 0.000 1.117 81 I CA -0.804 60.579 61.300 0.139 0.000 1.003 81 I CB 2.539 40.582 38.000 0.073 0.000 1.228 81 I HN 0.320 nan 8.210 nan 0.000 0.443 82 T N 2.837 117.447 114.554 0.092 0.000 2.890 82 T HA 0.719 5.069 4.350 -0.000 0.000 0.295 82 T C -0.344 174.414 174.700 0.096 0.000 0.993 82 T CA -0.483 61.677 62.100 0.101 0.000 0.979 82 T CB 1.389 70.308 68.868 0.085 0.000 0.967 82 T HN 0.875 nan 8.240 nan 0.000 0.441 83 A N 1.950 124.811 122.820 0.069 0.000 2.309 83 A HA 0.629 4.949 4.320 -0.000 0.000 0.298 83 A C 0.036 177.687 177.584 0.113 0.000 1.165 83 A CA -0.542 51.525 52.037 0.049 0.000 0.821 83 A CB 0.179 19.207 19.000 0.047 0.000 1.102 83 A HN 0.956 nan 8.150 nan 0.000 0.500 84 c N 1.871 120.534 118.600 0.105 0.000 2.319 84 c HA 0.736 5.306 4.570 -0.000 0.000 0.323 84 c C 0.423 174.651 174.090 0.229 0.000 1.277 84 c CA -0.479 55.949 56.329 0.166 0.000 1.517 84 c CB 0.272 42.814 42.510 0.054 0.000 2.206 84 c HN 0.949 nan 8.230 nan 0.000 0.486 85 R N 2.195 122.879 120.500 0.306 0.000 2.513 85 R HA 0.315 4.655 4.340 -0.000 0.000 0.301 85 R C -0.240 176.187 176.300 0.212 0.000 0.968 85 R CA -0.285 55.964 56.100 0.248 0.000 0.872 85 R CB 0.934 31.311 30.300 0.129 0.000 1.177 85 R HN 0.885 nan 8.270 nan 0.000 0.444 86 E N 2.776 123.002 120.200 0.043 0.000 2.465 86 E HA -0.048 4.302 4.350 -0.000 0.000 0.260 86 E C -0.236 176.277 176.600 -0.145 0.000 0.980 86 E CA 0.257 56.456 56.400 -0.336 0.000 0.927 86 E CB 0.695 30.221 29.700 -0.291 0.000 0.934 86 E HN 0.658 nan 8.360 nan 0.000 0.459 87 T N 1.031 115.492 114.554 -0.154 0.000 2.732 87 T HA 0.271 4.621 4.350 -0.000 0.000 0.287 87 T C 1.302 175.965 174.700 -0.062 0.000 0.993 87 T CA -0.254 61.805 62.100 -0.069 0.000 0.966 87 T CB 1.363 70.199 68.868 -0.052 0.000 1.047 87 T HN 0.475 nan 8.240 nan 0.000 0.527 88 G N 0.205 108.984 108.800 -0.034 0.000 2.408 88 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.217 88 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.217 88 G C 1.386 176.269 174.900 -0.029 0.000 1.150 88 G CA 0.702 45.786 45.100 -0.025 0.000 0.776 88 G HN 1.067 nan 8.290 nan 0.000 0.542 89 S N -0.373 115.308 115.700 -0.031 0.000 2.667 89 S HA 0.423 4.893 4.470 -0.000 0.000 0.251 89 S C 0.414 174.989 174.600 -0.041 0.000 1.075 89 S CA 0.053 58.236 58.200 -0.028 0.000 1.130 89 S CB 0.111 63.299 63.200 -0.020 0.000 0.795 89 S HN 0.150 nan 8.310 nan 0.000 0.462 90 S N 1.478 117.142 115.700 -0.059 0.000 2.433 90 S HA 0.516 4.986 4.470 -0.000 0.000 0.310 90 S C -0.728 173.847 174.600 -0.042 0.000 1.097 90 S CA -0.665 57.486 58.200 -0.081 0.000 1.103 90 S CB 0.764 63.867 63.200 -0.163 0.000 0.992 90 S HN 0.613 nan 8.310 nan 0.000 0.469 91 K N 4.501 124.889 120.400 -0.020 0.000 2.507 91 K HA 0.232 4.552 4.320 -0.000 0.000 0.252 91 K C -1.388 175.241 176.600 0.048 0.000 0.943 91 K CA -0.764 55.535 56.287 0.021 0.000 0.808 91 K CB 1.079 33.587 32.500 0.012 0.000 1.142 91 K HN 0.752 nan 8.250 nan 0.000 0.426 92 Y N 5.881 126.168 120.300 -0.022 0.000 2.597 92 Y HA 0.073 4.623 4.550 -0.000 0.000 0.336 92 Y C -1.413 174.484 175.900 -0.005 0.000 1.216 92 Y CA -0.682 57.412 58.100 -0.009 0.000 1.463 92 Y CB 0.900 39.358 38.460 -0.003 0.000 1.303 92 Y HN 0.553 nan 8.280 nan 0.000 0.576 93 P HA 0.084 nan 4.420 nan 0.000 0.257 93 P C -1.101 175.944 177.300 -0.426 0.000 1.281 93 P CA 0.372 62.780 63.100 -1.154 0.000 0.826 93 P CB 0.000 31.087 31.700 -1.023 0.000 1.237 94 N N 0.203 118.780 118.700 -0.206 0.000 3.034 94 N HA 0.151 4.891 4.740 -0.000 0.000 0.265 94 N C -0.489 174.986 175.510 -0.058 0.000 1.166 94 N CA -0.383 52.604 53.050 -0.105 0.000 1.081 94 N CB -0.144 38.297 38.487 -0.075 0.000 1.378 94 N HN 0.088 nan 8.380 nan 0.000 0.520 95 c N 1.728 120.313 118.600 -0.025 0.000 2.585 95 c HA 0.604 5.174 4.570 -0.000 0.000 0.406 95 c C 0.970 175.031 174.090 -0.049 0.000 1.312 95 c CA -0.805 55.507 56.329 -0.029 0.000 1.924 95 c CB -0.997 41.584 42.510 0.119 0.000 2.578 95 c HN 0.572 nan 8.230 nan 0.000 0.580 96 A N 3.438 126.136 122.820 -0.204 0.000 2.343 96 A HA 0.814 5.134 4.320 -0.000 0.000 0.316 96 A C -1.325 176.088 177.584 -0.286 0.000 1.104 96 A CA -0.336 51.631 52.037 -0.116 0.000 0.768 96 A CB 0.614 19.571 19.000 -0.072 0.000 1.213 96 A HN 0.817 nan 8.150 nan 0.000 0.456 97 Y N 0.649 120.970 120.300 0.036 0.000 2.499 97 Y HA 0.484 5.034 4.550 -0.001 0.000 0.347 97 Y C 0.367 176.299 175.900 0.054 0.000 0.987 97 Y CA -0.578 57.553 58.100 0.051 0.000 1.044 97 Y CB 2.178 40.680 38.460 0.068 0.000 1.245 97 Y HN 0.681 nan 8.280 nan 0.000 0.461 98 K N 1.418 121.938 120.400 0.199 0.000 2.258 98 K HA 0.336 4.656 4.320 -0.000 0.000 0.284 98 K C -0.859 175.847 176.600 0.176 0.000 1.051 98 K CA -0.215 56.160 56.287 0.147 0.000 0.923 98 K CB 0.634 33.192 32.500 0.097 0.000 1.046 98 K HN 0.677 nan 8.250 nan 0.000 0.474 99 T N 3.099 117.742 114.554 0.150 0.000 2.743 99 T HA 0.180 4.530 4.350 -0.000 0.000 0.293 99 T C -0.680 174.075 174.700 0.090 0.000 0.945 99 T CA -0.226 61.961 62.100 0.145 0.000 1.030 99 T CB 1.052 70.010 68.868 0.150 0.000 0.912 99 T HN 0.479 nan 8.240 nan 0.000 0.483 100 T N 4.027 118.629 114.554 0.080 0.000 2.912 100 T HA 0.301 4.650 4.350 -0.000 0.000 0.326 100 T C -0.179 174.539 174.700 0.031 0.000 1.080 100 T CA -0.731 61.399 62.100 0.051 0.000 1.000 100 T CB 1.198 70.101 68.868 0.057 0.000 1.008 100 T HN 0.441 nan 8.240 nan 0.000 0.473 101 Q N 2.575 122.375 119.800 -0.001 0.000 2.314 101 Q HA 0.667 5.007 4.340 -0.000 0.000 0.258 101 Q C -0.780 175.221 176.000 0.001 0.000 0.954 101 Q CA -0.128 55.661 55.803 -0.023 0.000 0.890 101 Q CB 0.654 29.347 28.738 -0.075 0.000 1.210 101 Q HN 0.867 nan 8.270 nan 0.000 0.410 102 A N 3.952 126.783 122.820 0.018 0.000 2.612 102 A HA 0.579 4.899 4.320 -0.000 0.000 0.293 102 A C -1.434 176.167 177.584 0.029 0.000 1.075 102 A CA -0.919 51.132 52.037 0.024 0.000 0.680 102 A CB 1.423 20.445 19.000 0.037 0.000 1.279 102 A HN 0.821 nan 8.150 nan 0.000 0.411 103 N N 0.471 119.180 118.700 0.016 0.000 2.558 103 N HA 0.575 5.315 4.740 -0.000 0.000 0.242 103 N C -0.982 174.520 175.510 -0.014 0.000 0.979 103 N CA -0.165 52.887 53.050 0.004 0.000 0.931 103 N CB 0.895 39.375 38.487 -0.011 0.000 1.122 103 N HN 0.465 nan 8.380 nan 0.000 0.508 104 K N 0.630 121.027 120.400 -0.005 0.000 2.482 104 K HA 0.402 4.721 4.320 -0.000 0.000 0.257 104 K C -1.237 175.352 176.600 -0.017 0.000 0.969 104 K CA -0.845 55.446 56.287 0.007 0.000 0.842 104 K CB 0.819 33.370 32.500 0.084 0.000 1.359 104 K HN 0.426 nan 8.250 nan 0.000 0.441 105 H N 0.918 120.027 119.070 0.066 0.000 2.790 105 H HA 0.305 4.861 4.556 0.000 0.000 0.358 105 H C 0.196 175.554 175.328 0.051 0.000 1.103 105 H CA 0.076 56.156 56.048 0.054 0.000 1.426 105 H CB 0.274 30.058 29.762 0.037 0.000 1.424 105 H HN 0.456 nan 8.280 nan 0.000 0.599 106 I N 0.024 120.680 120.570 0.144 0.000 2.648 106 I HA 0.551 4.721 4.170 -0.000 0.000 0.304 106 I C -0.790 175.252 176.117 -0.125 0.000 1.009 106 I CA -0.945 60.371 61.300 0.026 0.000 1.114 106 I CB 1.772 39.847 38.000 0.124 0.000 1.293 106 I HN 0.383 nan 8.210 nan 0.000 0.449 107 I N 5.332 125.690 120.570 -0.353 0.000 2.418 107 I HA 0.510 4.680 4.170 -0.000 0.000 0.287 107 I C -0.548 175.285 176.117 -0.473 0.000 1.008 107 I CA -0.929 60.187 61.300 -0.307 0.000 1.104 107 I CB 1.956 39.818 38.000 -0.231 0.000 1.264 107 I HN 0.561 nan 8.210 nan 0.000 0.438 108 V N 2.631 122.378 119.914 -0.279 0.000 2.823 108 V HA 0.914 5.034 4.120 -0.000 0.000 0.312 108 V C -0.007 176.016 176.094 -0.117 0.000 1.072 108 V CA -0.780 61.381 62.300 -0.233 0.000 0.937 108 V CB 1.708 33.420 31.823 -0.185 0.000 1.013 108 V HN 0.746 nan 8.190 nan 0.000 0.430 109 A N 2.342 125.118 122.820 -0.075 0.000 2.328 109 A HA 0.712 5.032 4.320 -0.000 0.000 0.284 109 A C 0.012 177.526 177.584 -0.117 0.000 1.160 109 A CA -0.252 51.768 52.037 -0.028 0.000 0.818 109 A CB 0.146 19.173 19.000 0.046 0.000 1.087 109 A HN 1.137 nan 8.150 nan 0.000 0.504 110 c N 1.251 119.749 118.600 -0.171 0.000 2.493 110 c HA 0.907 5.477 4.570 -0.000 0.000 0.326 110 c C 0.155 173.881 174.090 -0.607 0.000 1.200 110 c CA -0.331 55.678 56.329 -0.534 0.000 1.739 110 c CB 1.073 43.049 42.510 -0.891 0.000 2.300 110 c HN 1.019 nan 8.230 nan 0.000 0.500 111 E N 0.141 119.959 120.200 -0.636 0.000 2.401 111 E HA 0.526 4.876 4.350 -0.000 0.000 0.280 111 E C -0.355 176.182 176.600 -0.105 0.000 1.039 111 E CA 0.340 56.595 56.400 -0.240 0.000 0.814 111 E CB 1.820 31.468 29.700 -0.087 0.000 1.275 111 E HN 1.493 nan 8.360 nan 0.000 0.448 112 G N 2.207 111.063 108.800 0.093 0.000 2.685 112 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.387 112 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.387 112 G C -1.064 173.924 174.900 0.148 0.000 1.324 112 G CA -0.214 44.937 45.100 0.085 0.000 0.878 112 G HN 0.639 nan 8.290 nan 0.000 0.527 113 N N 0.984 119.733 118.700 0.081 0.000 2.577 113 N HA 0.466 5.206 4.740 -0.000 0.000 0.275 113 N C -2.070 173.461 175.510 0.036 0.000 1.091 113 N CA -0.991 52.099 53.050 0.067 0.000 0.843 113 N CB 1.373 39.886 38.487 0.043 0.000 1.295 113 N HN 0.694 nan 8.380 nan 0.000 0.530 114 P HA 0.097 nan 4.420 nan 0.000 0.274 114 P C -1.180 176.163 177.300 0.072 0.000 1.231 114 P CA -0.116 63.011 63.100 0.045 0.000 0.790 114 P CB 0.804 32.515 31.700 0.017 0.000 0.951 115 Y N 2.464 122.721 120.300 -0.072 0.000 2.585 115 Y HA 0.349 4.899 4.550 -0.001 0.000 0.354 115 Y C 0.164 175.983 175.900 -0.135 0.000 1.024 115 Y CA -0.294 57.747 58.100 -0.099 0.000 1.321 115 Y CB -0.176 38.215 38.460 -0.114 0.000 1.151 115 Y HN 0.251 nan 8.280 nan 0.000 0.525 116 V N 3.845 123.555 119.914 -0.340 0.000 3.102 116 V HA 0.753 4.873 4.120 -0.000 0.000 0.312 116 V C -2.966 172.857 176.094 -0.451 0.000 1.135 116 V CA -3.339 58.767 62.300 -0.322 0.000 1.022 116 V CB 2.024 33.733 31.823 -0.190 0.000 1.056 116 V HN 0.446 nan 8.190 nan 0.000 0.436 117 P HA 0.269 nan 4.420 nan 0.000 0.271 117 P C 0.444 177.340 177.300 -0.673 0.000 1.226 117 P CA 0.249 62.876 63.100 -0.788 0.000 0.765 117 P CB 1.008 31.858 31.700 -1.417 0.000 0.835 118 V N -0.371 119.340 119.914 -0.339 0.000 3.477 118 V HA 0.407 4.526 4.120 -0.000 0.000 0.297 118 V C 0.017 176.205 176.094 0.155 0.000 1.433 118 V CA 0.517 62.777 62.300 -0.066 0.000 1.052 118 V CB -0.607 31.171 31.823 -0.076 0.000 0.895 118 V HN 0.466 nan 8.190 nan 0.000 0.438 119 H N -0.065 119.124 119.070 0.198 0.000 3.123 119 H HA 0.478 5.035 4.556 0.002 0.000 0.346 119 H C -2.072 173.416 175.328 0.266 0.000 1.138 119 H CA -1.187 55.024 56.048 0.271 0.000 1.273 119 H CB 1.990 31.806 29.762 0.091 0.000 1.926 119 H HN 0.235 nan 8.280 nan 0.000 0.524 120 F N 3.442 123.501 119.950 0.183 0.000 2.385 120 F HA 0.199 4.725 4.527 -0.001 0.000 0.360 120 F C 0.732 176.454 175.800 -0.131 0.000 1.122 120 F CA -0.185 57.727 58.000 -0.145 0.000 1.090 120 F CB 0.747 39.237 39.000 -0.850 0.000 1.150 120 F HN 0.610 nan 8.300 nan 0.000 0.472 121 D N 3.390 123.543 120.400 -0.412 0.000 2.355 121 D HA 0.403 5.043 4.640 -0.000 0.000 0.233 121 D C -0.043 176.153 176.300 -0.173 0.000 0.997 121 D CA 1.278 55.118 54.000 -0.266 0.000 0.920 121 D CB 0.418 41.059 40.800 -0.265 0.000 1.063 121 D HN 0.586 nan 8.370 nan 0.000 0.465 122 A N -1.182 121.447 122.820 -0.319 0.000 2.529 122 A HA 0.664 4.984 4.320 -0.000 0.000 0.296 122 A C -1.395 176.164 177.584 -0.042 0.000 1.205 122 A CA -0.253 51.758 52.037 -0.043 0.000 0.671 122 A CB 1.126 20.113 19.000 -0.022 0.000 1.301 122 A HN 0.186 nan 8.150 nan 0.000 0.450 123 S N -0.747 115.044 115.700 0.152 0.000 2.526 123 S HA 0.819 5.289 4.470 -0.000 0.000 0.293 123 S C -0.668 173.998 174.600 0.110 0.000 1.092 123 S CA -0.525 57.774 58.200 0.165 0.000 0.980 123 S CB 1.227 64.587 63.200 0.267 0.000 1.048 123 S HN 1.271 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.985 119.914 0.118 0.000 2.409 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 124 V CA 0.000 62.363 62.300 0.104 0.000 1.235 124 V CB 0.000 31.854 31.823 0.051 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556