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 1kf7_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 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 1.707 121.918 120.200 0.019 0.000 2.465 2 E HA 0.000 4.323 4.350 -0.045 0.000 0.260 2 E C -0.399 176.219 176.600 0.029 0.000 0.980 2 E CA 0.134 56.548 56.400 0.023 0.000 0.927 2 E CB 0.615 30.329 29.700 0.022 0.000 0.934 2 E HN 0.494 nan 8.360 nan 0.000 0.459 3 T N 1.321 115.895 114.554 0.034 0.000 2.813 3 T HA 0.300 4.623 4.350 -0.045 0.000 0.297 3 T C 1.191 175.923 174.700 0.053 0.000 1.036 3 T CA -0.192 61.931 62.100 0.038 0.000 1.044 3 T CB 1.545 70.434 68.868 0.035 0.000 0.993 3 T HN 0.504 nan 8.240 nan 0.000 0.535 4 A N 1.440 124.293 122.820 0.055 0.000 1.933 4 A HA 0.183 4.476 4.320 -0.045 0.000 0.218 4 A C 2.649 180.299 177.584 0.110 0.000 1.175 4 A CA 1.752 53.836 52.037 0.080 0.000 0.628 4 A CB -1.510 17.529 19.000 0.065 0.000 0.814 4 A HN 1.247 nan 8.150 nan 0.000 0.444 5 A N -0.165 122.701 122.820 0.077 0.000 1.902 5 A HA 0.181 4.473 4.320 -0.045 0.000 0.217 5 A C 2.489 180.158 177.584 0.142 0.000 1.181 5 A CA 2.009 54.098 52.037 0.085 0.000 0.623 5 A CB -0.952 18.067 19.000 0.032 0.000 0.818 5 A HN 1.034 nan 8.150 nan 0.000 0.443 6 A N -0.304 122.576 122.820 0.099 0.000 1.930 6 A HA -0.124 4.169 4.320 -0.045 0.000 0.217 6 A C 2.118 179.757 177.584 0.091 0.000 1.175 6 A CA 1.882 53.971 52.037 0.088 0.000 0.627 6 A CB -0.410 18.622 19.000 0.054 0.000 0.815 6 A HN 0.557 nan 8.150 nan 0.000 0.443 7 K N -1.370 119.086 120.400 0.094 0.000 2.097 7 K HA -0.153 4.140 4.320 -0.045 0.000 0.206 7 K C 1.785 178.435 176.600 0.083 0.000 1.049 7 K CA 1.548 57.874 56.287 0.066 0.000 0.933 7 K CB -0.335 32.207 32.500 0.070 0.000 0.717 7 K HN 0.406 nan 8.250 nan 0.000 0.442 8 F N 2.204 122.187 119.950 0.055 0.000 2.095 8 F HA -0.209 4.288 4.527 -0.051 0.000 0.298 8 F C 2.287 178.140 175.800 0.089 0.000 1.104 8 F CA 1.963 60.040 58.000 0.128 0.000 1.232 8 F CB -0.156 38.923 39.000 0.133 0.000 0.987 8 F HN 0.179 nan 8.300 nan 0.000 0.475 9 E N 0.297 120.620 120.200 0.205 0.000 2.051 9 E HA -0.305 4.017 4.350 -0.045 0.000 0.192 9 E C 2.502 179.085 176.600 -0.029 0.000 0.991 9 E CA 1.366 57.826 56.400 0.100 0.000 0.799 9 E CB -0.292 29.493 29.700 0.142 0.000 0.748 9 E HN 0.438 nan 8.360 nan 0.000 0.449 10 R N 0.429 120.908 120.500 -0.036 0.000 2.081 10 R HA -0.181 4.132 4.340 -0.045 0.000 0.235 10 R C 2.421 178.634 176.300 -0.145 0.000 1.131 10 R CA 1.927 57.992 56.100 -0.058 0.000 0.960 10 R CB -0.139 30.136 30.300 -0.042 0.000 0.856 10 R HN 0.188 nan 8.270 nan 0.000 0.436 11 Q N -1.369 118.231 119.800 -0.332 0.000 2.187 11 Q HA -0.116 4.197 4.340 -0.045 0.000 0.199 11 Q C 0.860 176.252 176.000 -1.013 0.000 0.957 11 Q CA 1.140 56.536 55.803 -0.678 0.000 0.857 11 Q CB 0.373 28.596 28.738 -0.860 0.000 0.929 11 Q HN 0.552 nan 8.270 nan 0.000 0.453 12 H N -2.117 116.646 119.070 -0.511 0.000 3.457 12 H HA 0.231 4.760 4.556 -0.045 0.000 0.255 12 H C -0.045 175.105 175.328 -0.295 0.000 1.082 12 H CA -0.089 55.566 56.048 -0.654 0.000 1.189 12 H CB 0.736 29.895 29.762 -1.006 0.000 1.511 12 H HN 0.170 nan 8.280 nan 0.000 0.527 13 M N 1.495 121.069 119.600 -0.043 0.000 2.209 13 M HA 0.216 4.668 4.480 -0.045 0.000 0.355 13 M C -0.540 175.815 176.300 0.093 0.000 1.171 13 M CA -0.223 55.104 55.300 0.045 0.000 1.069 13 M CB 1.484 34.126 32.600 0.071 0.000 1.622 13 M HN -0.020 nan 8.290 nan 0.000 0.459 14 D N 1.265 121.697 120.400 0.054 0.000 2.429 14 D HA 0.196 4.809 4.640 -0.045 0.000 0.255 14 D C 0.565 176.929 176.300 0.107 0.000 1.257 14 D CA -0.081 53.956 54.000 0.063 0.000 0.890 14 D CB 0.802 41.639 40.800 0.062 0.000 1.267 14 D HN 0.572 nan 8.370 nan 0.000 0.521 15 S N 0.071 115.823 115.700 0.086 0.000 2.607 15 S HA -0.027 4.416 4.470 -0.045 0.000 0.224 15 S C 1.361 176.010 174.600 0.082 0.000 0.969 15 S CA 0.151 58.404 58.200 0.088 0.000 0.927 15 S CB 0.123 63.364 63.200 0.068 0.000 0.772 15 S HN 0.152 nan 8.310 nan 0.000 0.533 16 S N 0.651 116.400 115.700 0.082 0.000 2.558 16 S HA 0.198 4.640 4.470 -0.045 0.000 0.217 16 S C 0.608 175.243 174.600 0.058 0.000 0.975 16 S CA 0.245 58.480 58.200 0.058 0.000 0.912 16 S CB 0.203 63.426 63.200 0.038 0.000 0.776 16 S HN 0.674 nan 8.310 nan 0.000 0.526 17 T N -0.512 114.098 114.554 0.092 0.000 2.903 17 T HA 0.390 4.713 4.350 -0.045 0.000 0.299 17 T C 0.670 175.355 174.700 -0.025 0.000 1.093 17 T CA -0.479 61.634 62.100 0.021 0.000 1.002 17 T CB 1.874 70.736 68.868 -0.010 0.000 1.127 17 T HN -0.105 nan 8.240 nan 0.000 0.488 18 S N 1.444 117.066 115.700 -0.130 0.000 2.478 18 S HA 0.607 5.049 4.470 -0.045 0.000 0.222 18 S C 0.456 174.839 174.600 -0.361 0.000 1.008 18 S CA 0.684 58.798 58.200 -0.143 0.000 0.928 18 S CB -0.271 62.872 63.200 -0.095 0.000 0.781 18 S HN 1.097 nan 8.310 nan 0.000 0.518 19 A N -0.067 122.368 122.820 -0.641 0.000 2.567 19 A HA 0.713 5.006 4.320 -0.045 0.000 0.291 19 A C -0.682 176.427 177.584 -0.792 0.000 1.048 19 A CA -0.328 51.228 52.037 -0.801 0.000 0.661 19 A CB 0.113 18.896 19.000 -0.361 0.000 1.288 19 A HN 0.737 nan 8.150 nan 0.000 0.424 20 A N 0.473 122.836 122.820 -0.763 0.000 2.511 20 A HA 0.498 4.791 4.320 -0.045 0.000 0.242 20 A C 1.172 178.566 177.584 -0.317 0.000 1.069 20 A CA 0.583 52.187 52.037 -0.721 0.000 0.763 20 A CB -0.249 18.397 19.000 -0.591 0.000 1.001 20 A HN 2.031 nan 8.150 nan 0.000 0.498 21 S N 0.483 116.082 115.700 -0.169 0.000 2.523 21 S HA 0.367 4.810 4.470 -0.045 0.000 0.217 21 S C 0.486 175.071 174.600 -0.024 0.000 0.996 21 S CA 0.428 58.580 58.200 -0.079 0.000 0.921 21 S CB -0.456 62.716 63.200 -0.046 0.000 0.829 21 S HN 1.829 nan 8.310 nan 0.000 0.495 22 S N 0.501 116.209 115.700 0.014 0.000 2.615 22 S HA 0.477 4.920 4.470 -0.045 0.000 0.269 22 S C 0.604 175.240 174.600 0.060 0.000 1.161 22 S CA -0.022 58.196 58.200 0.031 0.000 0.817 22 S CB 0.826 64.047 63.200 0.035 0.000 1.131 22 S HN 0.392 nan 8.310 nan 0.000 0.467 23 S N 0.655 116.385 115.700 0.049 0.000 2.469 23 S HA -0.105 4.338 4.470 -0.045 0.000 0.238 23 S C 1.115 175.766 174.600 0.085 0.000 0.998 23 S CA 1.547 59.785 58.200 0.063 0.000 0.957 23 S CB -0.815 62.411 63.200 0.044 0.000 0.764 23 S HN 0.699 nan 8.310 nan 0.000 0.514 24 N N 0.109 118.857 118.700 0.080 0.000 2.412 24 N HA 0.125 4.838 4.740 -0.045 0.000 0.184 24 N C 0.999 176.548 175.510 0.065 0.000 1.101 24 N CA 0.081 53.169 53.050 0.064 0.000 0.881 24 N CB -0.475 38.031 38.487 0.031 0.000 0.969 24 N HN 0.578 nan 8.380 nan 0.000 0.459 25 Y N 0.395 120.684 120.300 -0.019 0.000 2.053 25 Y HA -0.367 4.162 4.550 -0.035 0.000 0.277 25 Y C 2.232 178.087 175.900 -0.074 0.000 1.159 25 Y CA 1.927 59.992 58.100 -0.058 0.000 1.125 25 Y CB -0.617 37.810 38.460 -0.056 0.000 0.969 25 Y HN 0.117 nan 8.280 nan 0.000 0.492 26 c N 0.844 119.497 118.600 0.087 0.000 2.429 26 c HA -0.193 4.350 4.570 -0.045 0.000 0.277 26 c C 2.516 176.555 174.090 -0.084 0.000 1.262 26 c CA 1.275 57.598 56.329 -0.010 0.000 1.733 26 c CB -1.429 41.169 42.510 0.147 0.000 2.010 26 c HN 0.650 nan 8.230 nan 0.000 0.483 27 N N 0.711 119.443 118.700 0.054 0.000 2.094 27 N HA -0.194 4.519 4.740 -0.045 0.000 0.191 27 N C 1.737 177.225 175.510 -0.037 0.000 1.023 27 N CA 1.605 54.710 53.050 0.092 0.000 0.857 27 N CB -0.645 37.896 38.487 0.091 0.000 1.013 27 N HN 0.666 nan 8.380 nan 0.000 0.426 28 Q N -0.216 119.508 119.800 -0.126 0.000 2.083 28 Q HA 0.066 4.378 4.340 -0.045 0.000 0.198 28 Q C 1.844 177.687 176.000 -0.262 0.000 0.969 28 Q CA 1.163 56.861 55.803 -0.175 0.000 0.838 28 Q CB 0.031 28.655 28.738 -0.190 0.000 0.900 28 Q HN 0.174 nan 8.270 nan 0.000 0.436 29 M N -0.680 118.650 119.600 -0.450 0.000 2.200 29 M HA -0.064 4.388 4.480 -0.045 0.000 0.265 29 M C 1.948 178.099 176.300 -0.247 0.000 1.066 29 M CA 1.107 56.084 55.300 -0.540 0.000 1.127 29 M CB -0.611 31.286 32.600 -1.172 0.000 1.379 29 M HN 0.367 nan 8.290 nan 0.000 0.420 30 M N -0.024 119.464 119.600 -0.187 0.000 2.159 30 M HA -0.184 4.268 4.480 -0.045 0.000 0.263 30 M C 2.092 178.352 176.300 -0.068 0.000 1.063 30 M CA 1.515 56.736 55.300 -0.131 0.000 1.110 30 M CB -1.238 31.134 32.600 -0.381 0.000 1.374 30 M HN 0.274 nan 8.290 nan 0.000 0.411 31 K N -0.468 119.896 120.400 -0.060 0.000 2.031 31 K HA -0.103 4.190 4.320 -0.045 0.000 0.205 31 K C 2.285 178.855 176.600 -0.049 0.000 1.049 31 K CA 1.597 57.865 56.287 -0.032 0.000 0.939 31 K CB -0.060 32.423 32.500 -0.028 0.000 0.717 31 K HN 0.134 nan 8.250 nan 0.000 0.438 32 S N 0.246 115.895 115.700 -0.085 0.000 2.423 32 S HA -0.014 4.429 4.470 -0.045 0.000 0.231 32 S C 1.576 176.138 174.600 -0.064 0.000 1.014 32 S CA 0.702 58.854 58.200 -0.081 0.000 0.965 32 S CB -0.049 63.079 63.200 -0.120 0.000 0.785 32 S HN 0.258 nan 8.310 nan 0.000 0.495 33 R N 1.218 121.683 120.500 -0.059 0.000 2.320 33 R HA 0.223 4.535 4.340 -0.045 0.000 0.211 33 R C 0.461 176.743 176.300 -0.030 0.000 0.931 33 R CA 0.145 56.225 56.100 -0.034 0.000 1.071 33 R CB -1.094 29.209 30.300 0.006 0.000 1.025 33 R HN 0.438 nan 8.270 nan 0.000 0.495 34 N N 0.153 118.839 118.700 -0.024 0.000 2.776 34 N HA -0.158 4.555 4.740 -0.045 0.000 0.250 34 N C 0.101 175.608 175.510 -0.006 0.000 1.112 34 N CA 0.396 53.441 53.050 -0.009 0.000 0.733 34 N CB -1.381 37.101 38.487 -0.008 0.000 1.097 34 N HN 0.271 nan 8.380 nan 0.000 0.558 35 L N -1.009 120.205 121.223 -0.014 0.000 2.592 35 L HA 0.152 4.465 4.340 -0.045 0.000 0.227 35 L C 1.616 178.509 176.870 0.038 0.000 1.127 35 L CA 1.305 56.132 54.840 -0.021 0.000 0.884 35 L CB -0.003 42.008 42.059 -0.081 0.000 1.065 35 L HN 0.424 nan 8.230 nan 0.000 0.457 36 T N -5.025 109.575 114.554 0.076 0.000 3.182 36 T HA 0.073 4.396 4.350 -0.045 0.000 0.277 36 T C 1.377 176.201 174.700 0.206 0.000 1.013 36 T CA -0.410 61.786 62.100 0.160 0.000 0.900 36 T CB 0.328 69.299 68.868 0.171 0.000 1.098 36 T HN 0.099 nan 8.240 nan 0.000 0.543 37 K N 1.417 121.899 120.400 0.137 0.000 2.025 37 K HA -0.109 4.184 4.320 -0.045 0.000 0.207 37 K C 1.097 177.837 176.600 0.234 0.000 1.049 37 K CA 1.803 58.179 56.287 0.148 0.000 0.933 37 K CB 0.002 32.547 32.500 0.075 0.000 0.714 37 K HN 0.226 nan 8.250 nan 0.000 0.438 38 D N 0.063 120.543 120.400 0.134 0.000 2.355 38 D HA 0.027 4.640 4.640 -0.045 0.000 0.206 38 D C 0.231 176.384 176.300 -0.244 0.000 1.010 38 D CA 0.409 54.414 54.000 0.008 0.000 0.875 38 D CB 0.537 41.324 40.800 -0.022 0.000 0.966 38 D HN 0.352 nan 8.370 nan 0.000 0.512 39 R N -1.309 119.120 120.500 -0.119 0.000 2.728 39 R HA 0.419 4.732 4.340 -0.045 0.000 0.274 39 R C -1.398 174.972 176.300 0.116 0.000 1.032 39 R CA -0.751 55.225 56.100 -0.207 0.000 0.866 39 R CB 0.338 30.532 30.300 -0.177 0.000 1.263 39 R HN -0.203 nan 8.270 nan 0.000 0.475 40 c N 1.899 120.600 118.600 0.167 0.000 2.540 40 c HA 0.237 4.779 4.570 -0.045 0.000 0.377 40 c C 0.575 174.763 174.090 0.164 0.000 1.274 40 c CA -0.258 56.199 56.329 0.213 0.000 1.718 40 c CB -0.473 42.128 42.510 0.153 0.000 2.391 40 c HN 0.690 nan 8.230 nan 0.000 0.565 41 K N 5.914 126.430 120.400 0.193 0.000 2.412 41 K HA 0.092 4.385 4.320 -0.045 0.000 0.281 41 K C -1.206 175.522 176.600 0.214 0.000 1.027 41 K CA -0.770 55.598 56.287 0.135 0.000 0.989 41 K CB 0.866 33.402 32.500 0.060 0.000 0.935 41 K HN 0.396 nan 8.250 nan 0.000 0.475 42 P HA -0.086 nan 4.420 nan 0.000 0.220 42 P C -0.001 177.418 177.300 0.198 0.000 1.152 42 P CA 0.467 63.657 63.100 0.149 0.000 0.812 42 P CB 0.330 32.077 31.700 0.079 0.000 0.792 43 V N -0.846 119.150 119.914 0.136 0.000 3.049 43 V HA 0.688 4.780 4.120 -0.045 0.000 0.309 43 V C -1.664 174.424 176.094 -0.011 0.000 1.148 43 V CA -0.692 61.661 62.300 0.088 0.000 0.990 43 V CB 2.390 34.251 31.823 0.063 0.000 1.039 43 V HN -0.017 nan 8.190 nan 0.000 0.430 44 N N 1.432 120.076 118.700 -0.093 0.000 2.710 44 N HA 0.664 5.377 4.740 -0.045 0.000 0.257 44 N C -1.541 173.775 175.510 -0.324 0.000 1.327 44 N CA -0.236 52.660 53.050 -0.257 0.000 0.861 44 N CB 2.706 40.936 38.487 -0.429 0.000 1.532 44 N HN 0.674 nan 8.380 nan 0.000 0.499 45 T N 1.492 115.736 114.554 -0.517 0.000 2.861 45 T HA 0.571 4.894 4.350 -0.045 0.000 0.287 45 T C -1.184 173.084 174.700 -0.721 0.000 1.003 45 T CA -0.237 61.514 62.100 -0.581 0.000 0.977 45 T CB 0.346 68.665 68.868 -0.915 0.000 0.996 45 T HN 0.250 nan 8.240 nan 0.000 0.448 46 F N 1.422 121.205 119.950 -0.279 0.000 2.450 46 F HA 0.646 5.141 4.527 -0.053 0.000 0.332 46 F C -0.019 175.531 175.800 -0.416 0.000 1.093 46 F CA -0.993 56.825 58.000 -0.303 0.000 1.003 46 F CB 1.585 40.474 39.000 -0.186 0.000 1.151 46 F HN 0.174 nan 8.300 nan 0.000 0.474 47 V N 2.925 122.721 119.914 -0.195 0.000 2.409 47 V HA 0.261 4.353 4.120 -0.045 0.000 0.291 47 V C -0.334 175.632 176.094 -0.213 0.000 1.020 47 V CA -0.838 61.368 62.300 -0.155 0.000 0.848 47 V CB 1.187 33.024 31.823 0.023 0.000 0.990 47 V HN 0.653 nan 8.190 nan 0.000 0.430 48 H N 4.152 123.260 119.070 0.063 0.000 2.483 48 H HA 0.504 5.026 4.556 -0.058 0.000 0.224 48 H C -0.286 175.064 175.328 0.038 0.000 1.690 48 H CA -0.178 55.891 56.048 0.036 0.000 1.217 48 H CB 0.411 30.165 29.762 -0.013 0.000 1.619 48 H HN 0.636 nan 8.280 nan 0.000 0.528 49 E N 0.644 120.912 120.200 0.114 0.000 2.446 49 E HA 0.191 4.513 4.350 -0.045 0.000 0.276 49 E C -0.084 176.566 176.600 0.083 0.000 0.969 49 E CA -0.784 55.672 56.400 0.092 0.000 0.800 49 E CB 1.972 31.724 29.700 0.087 0.000 1.341 49 E HN 0.361 nan 8.360 nan 0.000 0.460 50 S N 0.198 115.940 115.700 0.069 0.000 2.573 50 S HA 0.007 4.450 4.470 -0.045 0.000 0.277 50 S C 1.184 175.828 174.600 0.073 0.000 1.346 50 S CA -0.465 57.772 58.200 0.063 0.000 1.034 50 S CB 0.548 63.778 63.200 0.050 0.000 0.879 50 S HN 0.540 nan 8.310 nan 0.000 0.528 51 L N 2.785 124.051 121.223 0.073 0.000 2.046 51 L HA 0.038 4.351 4.340 -0.045 0.000 0.208 51 L C 2.600 179.506 176.870 0.061 0.000 1.077 51 L CA 2.392 57.282 54.840 0.084 0.000 0.747 51 L CB -1.563 40.543 42.059 0.079 0.000 0.896 51 L HN 0.964 nan 8.230 nan 0.000 0.432 52 A N -0.936 121.910 122.820 0.044 0.000 1.933 52 A HA -0.217 4.076 4.320 -0.045 0.000 0.218 52 A C 1.982 179.582 177.584 0.026 0.000 1.175 52 A CA 1.883 53.938 52.037 0.029 0.000 0.628 52 A CB -0.769 18.247 19.000 0.026 0.000 0.814 52 A HN 0.528 nan 8.150 nan 0.000 0.444 53 D N -0.460 119.963 120.400 0.038 0.000 2.178 53 D HA -0.066 4.547 4.640 -0.045 0.000 0.202 53 D C 2.021 178.341 176.300 0.034 0.000 0.974 53 D CA 1.245 55.268 54.000 0.038 0.000 0.841 53 D CB -0.206 40.623 40.800 0.048 0.000 0.953 53 D HN 0.253 nan 8.370 nan 0.000 0.478 54 V N 0.755 120.700 119.914 0.052 0.000 2.407 54 V HA -0.193 3.900 4.120 -0.045 0.000 0.245 54 V C 2.393 178.475 176.094 -0.019 0.000 1.041 54 V CA 1.294 63.628 62.300 0.057 0.000 1.040 54 V CB -0.483 31.434 31.823 0.157 0.000 0.671 54 V HN 0.144 nan 8.190 nan 0.000 0.455 55 Q N 0.225 120.008 119.800 -0.029 0.000 2.181 55 Q HA -0.182 4.131 4.340 -0.045 0.000 0.205 55 Q C 2.337 178.276 176.000 -0.101 0.000 0.980 55 Q CA 1.726 57.476 55.803 -0.089 0.000 0.862 55 Q CB -0.440 28.267 28.738 -0.053 0.000 0.905 55 Q HN 0.669 nan 8.270 nan 0.000 0.429 56 A N 0.328 123.112 122.820 -0.060 0.000 2.070 56 A HA -0.111 4.182 4.320 -0.045 0.000 0.220 56 A C 2.224 179.744 177.584 -0.106 0.000 1.159 56 A CA 0.937 52.939 52.037 -0.059 0.000 0.656 56 A CB -0.448 18.544 19.000 -0.015 0.000 0.800 56 A HN 0.219 nan 8.150 nan 0.000 0.453 57 V N -0.862 118.980 119.914 -0.121 0.000 2.568 57 V HA -0.318 3.774 4.120 -0.045 0.000 0.253 57 V C 2.344 178.287 176.094 -0.252 0.000 1.072 57 V CA 1.846 64.053 62.300 -0.155 0.000 1.084 57 V CB -1.191 30.570 31.823 -0.104 0.000 0.676 57 V HN 0.719 nan 8.190 nan 0.000 0.469 58 c N -0.124 118.265 118.600 -0.352 0.000 2.443 58 c HA -0.045 4.498 4.570 -0.045 0.000 0.290 58 c C 2.454 176.142 174.090 -0.671 0.000 1.476 58 c CA 1.028 56.952 56.329 -0.675 0.000 1.772 58 c CB -1.391 40.796 42.510 -0.540 0.000 1.714 58 c HN 0.558 nan 8.230 nan 0.000 0.562 59 S N -0.533 114.972 115.700 -0.325 0.000 2.554 59 S HA 0.104 4.547 4.470 -0.045 0.000 0.226 59 S C 0.881 175.430 174.600 -0.086 0.000 0.980 59 S CA -0.086 58.017 58.200 -0.162 0.000 0.939 59 S CB 0.196 63.359 63.200 -0.061 0.000 0.832 59 S HN 0.699 nan 8.310 nan 0.000 0.486 60 Q N 1.307 121.007 119.800 -0.166 0.000 3.028 60 Q HA 0.347 4.660 4.340 -0.045 0.000 0.204 60 Q C 0.055 175.981 176.000 -0.123 0.000 1.155 60 Q CA -0.615 54.953 55.803 -0.392 0.000 0.447 60 Q CB 0.280 28.515 28.738 -0.840 0.000 5.412 60 Q HN 0.038 nan 8.270 nan 0.000 0.322 61 K N 2.106 122.360 120.400 -0.244 0.000 2.316 61 K HA 0.077 4.369 4.320 -0.045 0.000 0.289 61 K C -0.597 176.010 176.600 0.012 0.000 1.070 61 K CA 0.022 56.315 56.287 0.010 0.000 0.928 61 K CB 0.257 32.767 32.500 0.015 0.000 1.039 61 K HN 0.374 nan 8.250 nan 0.000 0.480 62 N N 3.724 122.412 118.700 -0.019 0.000 2.475 62 N HA 0.119 4.832 4.740 -0.045 0.000 0.267 62 N C -0.800 174.565 175.510 -0.240 0.000 1.169 62 N CA -0.395 52.450 53.050 -0.342 0.000 0.947 62 N CB 0.718 39.071 38.487 -0.223 0.000 1.061 62 N HN 0.357 nan 8.380 nan 0.000 0.466 63 V N 0.230 119.963 119.914 -0.301 0.000 3.159 63 V HA 0.771 4.864 4.120 -0.045 0.000 0.308 63 V C -0.233 175.751 176.094 -0.184 0.000 1.190 63 V CA -1.239 60.950 62.300 -0.184 0.000 1.037 63 V CB 0.982 32.723 31.823 -0.138 0.000 1.060 63 V HN 0.697 nan 8.190 nan 0.000 0.437 64 A N 1.033 123.781 122.820 -0.121 0.000 2.477 64 A HA 0.528 4.821 4.320 -0.045 0.000 0.246 64 A C 0.531 178.063 177.584 -0.087 0.000 1.078 64 A CA 0.015 51.994 52.037 -0.097 0.000 0.770 64 A CB -0.107 18.853 19.000 -0.067 0.000 1.011 64 A HN 1.202 nan 8.150 nan 0.000 0.494 65 c N 1.480 120.035 118.600 -0.075 0.000 2.705 65 c HA 0.129 4.671 4.570 -0.045 0.000 0.365 65 c C 2.172 176.246 174.090 -0.028 0.000 1.353 65 c CA -0.224 56.078 56.329 -0.045 0.000 2.339 65 c CB 0.061 42.556 42.510 -0.024 0.000 2.576 65 c HN 1.041 nan 8.230 nan 0.000 0.716 66 K N 1.494 121.891 120.400 -0.004 0.000 2.152 66 K HA -0.149 4.144 4.320 -0.045 0.000 0.206 66 K C 1.418 178.016 176.600 -0.003 0.000 1.048 66 K CA 1.788 58.076 56.287 0.002 0.000 0.933 66 K CB -0.127 32.388 32.500 0.025 0.000 0.721 66 K HN 0.721 nan 8.250 nan 0.000 0.447 67 N N -0.533 118.162 118.700 -0.008 0.000 2.383 67 N HA 0.002 4.715 4.740 -0.045 0.000 0.192 67 N C 0.928 176.423 175.510 -0.025 0.000 1.141 67 N CA 0.980 54.020 53.050 -0.017 0.000 0.851 67 N CB 0.759 39.230 38.487 -0.027 0.000 0.976 67 N HN 0.246 nan 8.380 nan 0.000 0.465 68 G N -0.463 108.320 108.800 -0.029 0.000 2.213 68 G HA2 -0.283 3.650 3.960 -0.045 0.000 0.236 68 G HA3 -0.283 3.650 3.960 -0.045 0.000 0.236 68 G C -0.169 174.708 174.900 -0.039 0.000 0.991 68 G CA 0.043 45.124 45.100 -0.032 0.000 0.629 68 G HN 0.488 nan 8.290 nan 0.000 0.517 69 Q N 0.367 120.141 119.800 -0.044 0.000 2.474 69 Q HA 0.435 4.747 4.340 -0.045 0.000 0.256 69 Q C 1.428 177.393 176.000 -0.060 0.000 1.048 69 Q CA 0.990 56.765 55.803 -0.047 0.000 0.922 69 Q CB 0.461 29.167 28.738 -0.053 0.000 1.288 69 Q HN 0.498 nan 8.270 nan 0.000 0.484 70 T N -2.668 111.852 114.554 -0.056 0.000 3.174 70 T HA 0.057 4.379 4.350 -0.045 0.000 0.269 70 T C 0.392 175.027 174.700 -0.109 0.000 1.017 70 T CA -0.433 61.616 62.100 -0.085 0.000 0.899 70 T CB -0.088 68.740 68.868 -0.066 0.000 1.077 70 T HN 0.611 nan 8.240 nan 0.000 0.552 71 N N 0.811 119.472 118.700 -0.064 0.000 2.327 71 N HA 0.129 4.841 4.740 -0.045 0.000 0.231 71 N C -0.307 175.157 175.510 -0.075 0.000 1.130 71 N CA -0.443 52.608 53.050 0.001 0.000 0.845 71 N CB -0.815 37.745 38.487 0.123 0.000 1.073 71 N HN 0.348 nan 8.380 nan 0.000 0.496 72 c N 0.306 118.747 118.600 -0.264 0.000 2.364 72 c HA 0.607 5.150 4.570 -0.045 0.000 0.356 72 c C -0.510 173.221 174.090 -0.598 0.000 1.201 72 c CA -0.636 55.545 56.329 -0.246 0.000 2.227 72 c CB -0.474 41.951 42.510 -0.141 0.000 2.387 72 c HN 0.376 nan 8.230 nan 0.000 0.546 73 Y N 0.187 120.422 120.300 -0.107 0.000 2.470 73 Y HA 0.481 5.001 4.550 -0.049 0.000 0.341 73 Y C -0.076 175.733 175.900 -0.152 0.000 1.021 73 Y CA -0.450 57.576 58.100 -0.123 0.000 1.025 73 Y CB 1.226 39.607 38.460 -0.131 0.000 1.266 73 Y HN 0.658 nan 8.280 nan 0.000 0.448 74 Q N 2.076 121.852 119.800 -0.040 0.000 2.256 74 Q HA 0.528 4.841 4.340 -0.045 0.000 0.257 74 Q C -0.536 175.403 176.000 -0.101 0.000 0.936 74 Q CA -0.856 54.905 55.803 -0.070 0.000 0.903 74 Q CB 1.298 29.985 28.738 -0.084 0.000 1.263 74 Q HN 0.796 nan 8.270 nan 0.000 0.440 75 S N 2.881 118.565 115.700 -0.027 0.000 2.562 75 S HA 0.066 4.509 4.470 -0.045 0.000 0.281 75 S C 0.319 174.994 174.600 0.125 0.000 1.333 75 S CA -0.337 57.856 58.200 -0.011 0.000 1.052 75 S CB 0.365 63.605 63.200 0.068 0.000 0.884 75 S HN 0.667 nan 8.310 nan 0.000 0.506 76 Y N 1.806 122.192 120.300 0.144 0.000 2.373 76 Y HA 0.131 4.649 4.550 -0.054 0.000 0.293 76 Y C 1.479 177.518 175.900 0.231 0.000 1.129 76 Y CA 0.139 58.328 58.100 0.148 0.000 1.226 76 Y CB -0.479 38.033 38.460 0.087 0.000 1.000 76 Y HN 0.565 nan 8.280 nan 0.000 0.549 77 S N -0.736 115.147 115.700 0.304 0.000 2.621 77 S HA 0.399 4.842 4.470 -0.045 0.000 0.302 77 S C 0.108 174.646 174.600 -0.103 0.000 1.093 77 S CA -0.832 57.442 58.200 0.122 0.000 1.017 77 S CB 1.430 64.683 63.200 0.087 0.000 1.077 77 S HN 0.266 nan 8.310 nan 0.000 0.517 78 T N 0.229 114.595 114.554 -0.313 0.000 2.898 78 T HA 0.604 4.927 4.350 -0.045 0.000 0.301 78 T C -0.175 174.460 174.700 -0.109 0.000 1.049 78 T CA -0.414 61.473 62.100 -0.356 0.000 1.095 78 T CB 0.063 68.734 68.868 -0.328 0.000 0.976 78 T HN 0.477 nan 8.240 nan 0.000 0.539 79 M N 1.558 121.125 119.600 -0.054 0.000 2.572 79 M HA 0.382 4.835 4.480 -0.045 0.000 0.299 79 M C 0.091 176.415 176.300 0.039 0.000 1.205 79 M CA -0.925 54.386 55.300 0.018 0.000 0.876 79 M CB 2.632 35.267 32.600 0.059 0.000 1.728 79 M HN 0.755 nan 8.290 nan 0.000 0.458 80 S N 3.034 118.775 115.700 0.068 0.000 2.481 80 S HA 0.569 5.011 4.470 -0.045 0.000 0.276 80 S C -0.655 174.048 174.600 0.173 0.000 1.247 80 S CA -0.594 57.667 58.200 0.102 0.000 1.053 80 S CB -0.328 62.932 63.200 0.099 0.000 0.925 80 S HN 0.539 nan 8.310 nan 0.000 0.491 81 I N 1.822 122.486 120.570 0.156 0.000 2.934 81 I HA 0.701 4.844 4.170 -0.045 0.000 0.306 81 I C -0.821 175.386 176.117 0.150 0.000 1.110 81 I CA -0.771 60.602 61.300 0.122 0.000 1.019 81 I CB 2.470 40.506 38.000 0.061 0.000 1.227 81 I HN 0.321 nan 8.210 nan 0.000 0.434 82 T N 2.027 116.658 114.554 0.128 0.000 2.812 82 T HA 0.373 4.696 4.350 -0.045 0.000 0.282 82 T C -1.053 173.712 174.700 0.109 0.000 0.990 82 T CA -0.377 61.811 62.100 0.148 0.000 0.960 82 T CB 1.141 70.143 68.868 0.224 0.000 0.948 82 T HN 0.507 nan 8.240 nan 0.000 0.438 83 D N 1.816 122.265 120.400 0.082 0.000 2.198 83 D HA 0.417 5.030 4.640 -0.045 0.000 0.245 83 D C -0.505 175.859 176.300 0.108 0.000 1.079 83 D CA -0.221 53.813 54.000 0.057 0.000 0.854 83 D CB 1.198 42.026 40.800 0.047 0.000 1.148 83 D HN 0.483 nan 8.370 nan 0.000 0.456 84 c N 2.664 121.319 118.600 0.091 0.000 2.369 84 c HA 0.628 5.170 4.570 -0.045 0.000 0.322 84 c C 0.360 174.564 174.090 0.190 0.000 1.258 84 c CA -0.809 55.604 56.329 0.140 0.000 1.487 84 c CB 0.729 43.258 42.510 0.032 0.000 2.165 84 c HN 0.540 nan 8.230 nan 0.000 0.483 85 R N 1.704 122.374 120.500 0.284 0.000 2.621 85 R HA 0.350 4.663 4.340 -0.045 0.000 0.284 85 R C -0.553 175.879 176.300 0.220 0.000 0.998 85 R CA -0.363 55.879 56.100 0.237 0.000 0.895 85 R CB 1.231 31.606 30.300 0.126 0.000 1.195 85 R HN 0.885 nan 8.270 nan 0.000 0.450 86 E N 1.790 122.046 120.200 0.093 0.000 2.452 86 E HA -0.016 4.307 4.350 -0.045 0.000 0.261 86 E C -0.310 176.219 176.600 -0.118 0.000 0.987 86 E CA 0.354 56.622 56.400 -0.220 0.000 0.926 86 E CB 0.743 30.333 29.700 -0.183 0.000 0.934 86 E HN 0.625 nan 8.360 nan 0.000 0.452 87 T N 0.334 114.791 114.554 -0.162 0.000 2.862 87 T HA 0.355 4.677 4.350 -0.045 0.000 0.276 87 T C 1.244 175.899 174.700 -0.075 0.000 0.974 87 T CA -0.336 61.716 62.100 -0.079 0.000 0.966 87 T CB 1.527 70.359 68.868 -0.060 0.000 1.072 87 T HN 0.448 nan 8.240 nan 0.000 0.538 88 G N 0.045 108.820 108.800 -0.042 0.000 2.471 88 G HA2 -0.093 3.840 3.960 -0.045 0.000 0.219 88 G HA3 -0.093 3.840 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 0.706 45.786 45.100 -0.033 0.000 0.775 88 G HN 0.942 nan 8.290 nan 0.000 0.548 89 S N -0.558 115.116 115.700 -0.043 0.000 2.593 89 S HA 0.261 4.703 4.470 -0.045 0.000 0.217 89 S C 1.119 175.686 174.600 -0.055 0.000 0.966 89 S CA 0.262 58.438 58.200 -0.040 0.000 0.914 89 S CB 0.120 63.301 63.200 -0.033 0.000 0.776 89 S HN 0.155 nan 8.310 nan 0.000 0.523 90 S N 2.034 117.682 115.700 -0.087 0.000 2.533 90 S HA 0.318 4.760 4.470 -0.045 0.000 0.282 90 S C -0.411 174.157 174.600 -0.053 0.000 1.304 90 S CA -0.281 57.853 58.200 -0.109 0.000 1.063 90 S CB 0.208 63.287 63.200 -0.201 0.000 0.881 90 S HN 0.575 nan 8.310 nan 0.000 0.493 91 K N 4.467 124.850 120.400 -0.028 0.000 2.656 91 K HA 0.115 4.407 4.320 -0.045 0.000 0.253 91 K C -1.488 175.139 176.600 0.045 0.000 1.002 91 K CA -0.675 55.623 56.287 0.018 0.000 0.880 91 K CB 0.730 33.234 32.500 0.007 0.000 1.232 91 K HN 0.730 nan 8.250 nan 0.000 0.456 92 Y N 6.053 126.340 120.300 -0.021 0.000 2.895 92 Y HA -0.030 4.492 4.550 -0.046 0.000 0.334 92 Y C -1.426 174.471 175.900 -0.006 0.000 1.261 92 Y CA -0.210 57.886 58.100 -0.008 0.000 1.560 92 Y CB 0.853 39.312 38.460 -0.002 0.000 1.253 92 Y HN 0.523 nan 8.280 nan 0.000 0.582 93 P HA 0.074 nan 4.420 nan 0.000 0.261 93 P C -0.995 176.079 177.300 -0.376 0.000 1.268 93 P CA 0.374 62.876 63.100 -0.997 0.000 0.833 93 P CB 0.093 31.285 31.700 -0.848 0.000 1.231 94 N N 0.279 118.862 118.700 -0.196 0.000 3.298 94 N HA 0.133 4.846 4.740 -0.045 0.000 0.292 94 N C -0.303 175.170 175.510 -0.060 0.000 1.271 94 N CA -0.364 52.627 53.050 -0.098 0.000 1.184 94 N CB -0.361 38.082 38.487 -0.074 0.000 1.452 94 N HN 0.093 nan 8.380 nan 0.000 0.534 95 c N 1.489 120.072 118.600 -0.029 0.000 2.653 95 c HA 0.555 5.098 4.570 -0.045 0.000 0.421 95 c C 1.001 175.038 174.090 -0.088 0.000 1.334 95 c CA -0.736 55.575 56.329 -0.030 0.000 1.885 95 c CB -1.155 41.431 42.510 0.128 0.000 2.645 95 c HN 0.575 nan 8.230 nan 0.000 0.601 96 A N 3.116 125.742 122.820 -0.322 0.000 2.422 96 A HA 0.843 5.136 4.320 -0.045 0.000 0.302 96 A C -1.469 175.788 177.584 -0.545 0.000 1.041 96 A CA -0.393 51.498 52.037 -0.243 0.000 0.708 96 A CB 0.839 19.765 19.000 -0.125 0.000 1.257 96 A HN 0.792 nan 8.150 nan 0.000 0.414 97 Y N 0.455 120.772 120.300 0.028 0.000 2.524 97 Y HA 0.528 5.051 4.550 -0.045 0.000 0.347 97 Y C 0.169 176.095 175.900 0.044 0.000 1.005 97 Y CA -0.699 57.425 58.100 0.041 0.000 1.025 97 Y CB 2.271 40.764 38.460 0.056 0.000 1.275 97 Y HN 0.703 nan 8.280 nan 0.000 0.460 98 K N 1.359 121.870 120.400 0.185 0.000 2.201 98 K HA 0.449 4.742 4.320 -0.045 0.000 0.278 98 K C -0.952 175.748 176.600 0.167 0.000 1.027 98 K CA -0.252 56.117 56.287 0.137 0.000 0.909 98 K CB 0.758 33.312 32.500 0.090 0.000 1.062 98 K HN 0.724 nan 8.250 nan 0.000 0.465 99 T N 3.048 117.686 114.554 0.141 0.000 2.767 99 T HA 0.257 4.579 4.350 -0.045 0.000 0.284 99 T C -0.834 173.921 174.700 0.091 0.000 0.973 99 T CA -0.335 61.850 62.100 0.142 0.000 0.996 99 T CB 1.338 70.298 68.868 0.153 0.000 0.927 99 T HN 0.529 nan 8.240 nan 0.000 0.456 100 T N 4.222 118.826 114.554 0.083 0.000 2.879 100 T HA 0.355 4.677 4.350 -0.045 0.000 0.290 100 T C -0.332 174.391 174.700 0.038 0.000 0.993 100 T CA -0.812 61.320 62.100 0.052 0.000 0.975 100 T CB 1.561 70.462 68.868 0.054 0.000 0.981 100 T HN 0.487 nan 8.240 nan 0.000 0.439 101 Q N 1.300 121.107 119.800 0.012 0.000 2.259 101 Q HA 0.758 5.071 4.340 -0.045 0.000 0.246 101 Q C -0.413 175.595 176.000 0.015 0.000 0.920 101 Q CA -0.721 55.080 55.803 -0.004 0.000 0.895 101 Q CB 1.570 30.285 28.738 -0.039 0.000 1.220 101 Q HN 0.812 nan 8.270 nan 0.000 0.439 102 A N 2.182 125.017 122.820 0.025 0.000 2.602 102 A HA 0.643 4.935 4.320 -0.045 0.000 0.290 102 A C -1.587 176.015 177.584 0.030 0.000 1.114 102 A CA -0.750 51.305 52.037 0.030 0.000 0.683 102 A CB 1.752 20.778 19.000 0.043 0.000 1.281 102 A HN 0.735 nan 8.150 nan 0.000 0.416 103 N N 0.241 118.953 118.700 0.020 0.000 2.549 103 N HA 0.499 5.212 4.740 -0.045 0.000 0.281 103 N C -1.261 174.243 175.510 -0.010 0.000 1.084 103 N CA -0.279 52.773 53.050 0.005 0.000 0.862 103 N CB 0.771 39.254 38.487 -0.008 0.000 1.333 103 N HN 0.544 nan 8.380 nan 0.000 0.523 104 K N 1.298 121.691 120.400 -0.011 0.000 2.536 104 K HA 0.312 4.604 4.320 -0.045 0.000 0.269 104 K C -0.898 175.671 176.600 -0.052 0.000 0.965 104 K CA -0.809 55.476 56.287 -0.003 0.000 0.860 104 K CB 1.419 33.966 32.500 0.078 0.000 1.423 104 K HN 0.534 nan 8.250 nan 0.000 0.438 105 H N 1.571 120.671 119.070 0.050 0.000 2.707 105 H HA 0.191 4.770 4.556 0.038 0.000 0.359 105 H C 0.351 175.691 175.328 0.020 0.000 1.113 105 H CA 0.192 56.261 56.048 0.035 0.000 1.422 105 H CB 0.755 30.530 29.762 0.021 0.000 1.443 105 H HN 0.489 nan 8.280 nan 0.000 0.591 106 I N 0.095 120.727 120.570 0.104 0.000 2.607 106 I HA 0.520 4.663 4.170 -0.045 0.000 0.305 106 I C -0.569 175.459 176.117 -0.148 0.000 0.995 106 I CA -0.893 60.385 61.300 -0.036 0.000 1.148 106 I CB 1.546 39.558 38.000 0.019 0.000 1.323 106 I HN 0.320 nan 8.210 nan 0.000 0.461 107 I N 6.108 126.465 120.570 -0.355 0.000 2.447 107 I HA 0.499 4.641 4.170 -0.045 0.000 0.287 107 I C -0.460 175.396 176.117 -0.435 0.000 1.023 107 I CA -0.915 60.208 61.300 -0.295 0.000 1.083 107 I CB 1.960 39.830 38.000 -0.216 0.000 1.245 107 I HN 0.574 nan 8.210 nan 0.000 0.434 108 V N 2.589 122.355 119.914 -0.247 0.000 2.914 108 V HA 0.946 5.039 4.120 -0.045 0.000 0.314 108 V C -0.170 175.889 176.094 -0.059 0.000 1.084 108 V CA -0.732 61.444 62.300 -0.207 0.000 0.963 108 V CB 1.755 33.452 31.823 -0.210 0.000 1.025 108 V HN 0.745 nan 8.190 nan 0.000 0.432 109 A N 1.741 124.565 122.820 0.007 0.000 2.301 109 A HA 0.796 5.089 4.320 -0.045 0.000 0.312 109 A C -0.168 177.359 177.584 -0.096 0.000 1.182 109 A CA -0.355 51.701 52.037 0.031 0.000 0.826 109 A CB 0.660 19.714 19.000 0.090 0.000 1.134 109 A HN 1.165 nan 8.150 nan 0.000 0.501 110 c N 1.226 119.733 118.600 -0.155 0.000 2.493 110 c HA 0.847 5.389 4.570 -0.045 0.000 0.326 110 c C 0.063 173.876 174.090 -0.462 0.000 1.200 110 c CA -0.474 55.541 56.329 -0.523 0.000 1.739 110 c CB 0.978 42.853 42.510 -1.060 0.000 2.300 110 c HN 0.956 nan 8.230 nan 0.000 0.500 111 E N 0.128 120.083 120.200 -0.407 0.000 2.412 111 E HA 0.611 4.934 4.350 -0.045 0.000 0.279 111 E C -0.283 176.344 176.600 0.045 0.000 0.984 111 E CA -0.302 56.070 56.400 -0.046 0.000 0.788 111 E CB 2.337 32.034 29.700 -0.004 0.000 1.277 111 E HN 1.272 nan 8.360 nan 0.000 0.455 112 G N 1.777 110.694 108.800 0.195 0.000 2.655 112 G HA2 -0.186 3.747 3.960 -0.045 0.000 0.680 112 G HA3 -0.186 3.747 3.960 -0.045 0.000 0.680 112 G C -1.067 173.933 174.900 0.168 0.000 1.302 112 G CA -0.383 44.798 45.100 0.136 0.000 0.872 112 G HN 0.561 nan 8.290 nan 0.000 0.540 113 N N 0.918 119.669 118.700 0.086 0.000 2.549 113 N HA 0.492 5.204 4.740 -0.045 0.000 0.281 113 N C -2.209 173.325 175.510 0.041 0.000 1.084 113 N CA -1.082 52.006 53.050 0.062 0.000 0.862 113 N CB 1.449 39.954 38.487 0.031 0.000 1.333 113 N HN 0.588 nan 8.380 nan 0.000 0.523 114 P HA 0.066 nan 4.420 nan 0.000 0.269 114 P C -1.090 176.266 177.300 0.093 0.000 1.209 114 P CA 0.029 63.161 63.100 0.052 0.000 0.776 114 P CB 0.427 32.143 31.700 0.027 0.000 0.876 115 Y N 2.883 123.145 120.300 -0.064 0.000 2.452 115 Y HA 0.373 4.896 4.550 -0.045 0.000 0.348 115 Y C 0.084 175.912 175.900 -0.120 0.000 0.985 115 Y CA -0.494 57.554 58.100 -0.086 0.000 1.214 115 Y CB 0.053 38.452 38.460 -0.102 0.000 1.136 115 Y HN 0.244 nan 8.280 nan 0.000 0.523 116 V N 4.293 124.040 119.914 -0.278 0.000 3.102 116 V HA 0.758 4.850 4.120 -0.045 0.000 0.312 116 V C -2.969 172.873 176.094 -0.420 0.000 1.135 116 V CA -3.289 58.837 62.300 -0.291 0.000 1.022 116 V CB 1.980 33.707 31.823 -0.160 0.000 1.056 116 V HN 0.518 nan 8.190 nan 0.000 0.436 117 P HA 0.316 nan 4.420 nan 0.000 0.271 117 P C 0.436 177.354 177.300 -0.637 0.000 1.216 117 P CA 0.220 62.890 63.100 -0.717 0.000 0.771 117 P CB 1.126 32.092 31.700 -1.223 0.000 0.864 118 V N -0.394 119.317 119.914 -0.338 0.000 3.485 118 V HA 0.373 4.466 4.120 -0.045 0.000 0.280 118 V C 0.019 176.275 176.094 0.270 0.000 1.495 118 V CA 0.316 62.608 62.300 -0.014 0.000 1.018 118 V CB -0.816 31.011 31.823 0.007 0.000 0.818 118 V HN 0.594 nan 8.190 nan 0.000 0.436 119 H N -0.284 118.865 119.070 0.132 0.000 3.029 119 H HA 0.580 5.111 4.556 -0.042 0.000 0.358 119 H C -1.984 173.488 175.328 0.239 0.000 1.129 119 H CA -0.865 55.327 56.048 0.240 0.000 1.230 119 H CB 1.915 31.736 29.762 0.098 0.000 1.827 119 H HN 0.133 nan 8.280 nan 0.000 0.530 120 F N 4.682 124.324 119.950 -0.513 0.000 2.371 120 F HA 0.225 4.716 4.527 -0.061 0.000 0.363 120 F C 0.460 175.793 175.800 -0.778 0.000 1.122 120 F CA -0.186 57.468 58.000 -0.578 0.000 1.129 120 F CB 0.934 39.344 39.000 -0.983 0.000 1.173 120 F HN 0.797 nan 8.300 nan 0.000 0.489 121 D N 3.619 123.578 120.400 -0.735 0.000 2.197 121 D HA 0.363 4.975 4.640 -0.045 0.000 0.212 121 D C -0.271 175.906 176.300 -0.205 0.000 0.963 121 D CA 1.148 54.963 54.000 -0.308 0.000 0.864 121 D CB 0.456 41.209 40.800 -0.078 0.000 1.009 121 D HN 0.575 nan 8.370 nan 0.000 0.479 122 A N -1.312 121.266 122.820 -0.402 0.000 2.586 122 A HA 0.634 4.926 4.320 -0.045 0.000 0.291 122 A C -1.281 176.213 177.584 -0.149 0.000 1.062 122 A CA -0.665 51.298 52.037 -0.122 0.000 0.666 122 A CB 1.210 20.169 19.000 -0.068 0.000 1.281 122 A HN -0.032 nan 8.150 nan 0.000 0.421 123 S N -0.568 115.184 115.700 0.086 0.000 2.536 123 S HA 0.828 5.271 4.470 -0.045 0.000 0.298 123 S C -0.115 174.536 174.600 0.085 0.000 1.083 123 S CA -0.046 58.225 58.200 0.118 0.000 0.995 123 S CB 1.578 64.904 63.200 0.210 0.000 1.058 123 S HN 1.970 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.974 119.914 0.101 0.000 2.409 124 V HA 0.000 4.093 4.120 -0.045 0.000 0.244 124 V CA 0.000 62.357 62.300 0.095 0.000 1.235 124 V CB 0.000 31.850 31.823 0.046 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556