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 1o0m_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.612 176.600 0.019 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.509 32.500 0.016 0.000 1.064 2 E N 1.552 121.765 120.200 0.021 0.000 2.257 2 E HA 0.204 4.552 4.350 -0.003 0.000 0.278 2 E C -0.496 176.123 176.600 0.032 0.000 1.049 2 E CA -0.275 56.141 56.400 0.026 0.000 0.876 2 E CB 0.511 30.226 29.700 0.024 0.000 1.035 2 E HN 0.588 nan 8.360 nan 0.000 0.419 3 T N 1.341 115.916 114.554 0.036 0.000 2.828 3 T HA 0.295 4.643 4.350 -0.003 0.000 0.290 3 T C 1.262 175.994 174.700 0.054 0.000 1.019 3 T CA -0.147 61.977 62.100 0.040 0.000 1.031 3 T CB 1.540 70.430 68.868 0.038 0.000 1.001 3 T HN 0.482 nan 8.240 nan 0.000 0.531 4 A N 1.161 124.014 122.820 0.055 0.000 1.933 4 A HA 0.175 4.494 4.320 -0.003 0.000 0.218 4 A C 2.643 180.293 177.584 0.109 0.000 1.175 4 A CA 1.766 53.850 52.037 0.077 0.000 0.628 4 A CB -1.527 17.509 19.000 0.060 0.000 0.814 4 A HN 1.231 nan 8.150 nan 0.000 0.444 5 A N -0.106 122.761 122.820 0.079 0.000 1.902 5 A HA 0.166 4.484 4.320 -0.003 0.000 0.217 5 A C 2.509 180.182 177.584 0.149 0.000 1.181 5 A CA 2.059 54.151 52.037 0.091 0.000 0.623 5 A CB -1.013 18.010 19.000 0.039 0.000 0.818 5 A HN 1.051 nan 8.150 nan 0.000 0.443 6 A N -0.217 122.666 122.820 0.104 0.000 1.933 6 A HA -0.165 4.153 4.320 -0.003 0.000 0.218 6 A C 2.127 179.770 177.584 0.097 0.000 1.175 6 A CA 2.009 54.102 52.037 0.093 0.000 0.628 6 A CB -0.454 18.581 19.000 0.060 0.000 0.814 6 A HN 0.571 nan 8.150 nan 0.000 0.444 7 K N -1.426 119.033 120.400 0.097 0.000 2.057 7 K HA -0.169 4.149 4.320 -0.003 0.000 0.207 7 K C 1.788 178.435 176.600 0.079 0.000 1.049 7 K CA 1.664 57.992 56.287 0.069 0.000 0.931 7 K CB -0.345 32.198 32.500 0.072 0.000 0.714 7 K HN 0.415 nan 8.250 nan 0.000 0.440 8 F N 2.126 122.107 119.950 0.053 0.000 2.134 8 F HA -0.158 4.367 4.527 -0.002 0.000 0.299 8 F C 1.819 177.671 175.800 0.086 0.000 1.097 8 F CA 1.716 59.789 58.000 0.122 0.000 1.264 8 F CB 0.014 39.097 39.000 0.137 0.000 1.001 8 F HN 0.130 nan 8.300 nan 0.000 0.479 9 E N -0.077 120.248 120.200 0.209 0.000 2.110 9 E HA -0.262 4.087 4.350 -0.003 0.000 0.193 9 E C 2.306 178.895 176.600 -0.018 0.000 0.988 9 E CA 1.178 57.644 56.400 0.111 0.000 0.804 9 E CB -0.279 29.514 29.700 0.154 0.000 0.745 9 E HN 0.416 nan 8.360 nan 0.000 0.458 10 R N 0.991 121.472 120.500 -0.031 0.000 2.075 10 R HA -0.154 4.185 4.340 -0.003 0.000 0.232 10 R C 2.094 178.317 176.300 -0.129 0.000 1.126 10 R CA 1.514 57.585 56.100 -0.048 0.000 0.963 10 R CB 0.097 30.376 30.300 -0.035 0.000 0.858 10 R HN 0.183 nan 8.270 nan 0.000 0.435 11 Q N -1.441 118.156 119.800 -0.338 0.000 2.212 11 Q HA -0.055 4.283 4.340 -0.003 0.000 0.199 11 Q C 0.986 176.333 176.000 -1.088 0.000 0.950 11 Q CA 0.785 56.179 55.803 -0.681 0.000 0.863 11 Q CB 0.440 28.624 28.738 -0.923 0.000 0.944 11 Q HN 0.577 nan 8.270 nan 0.000 0.465 12 H N -1.726 116.973 119.070 -0.619 0.000 3.170 12 H HA 0.269 4.824 4.556 -0.003 0.000 0.264 12 H C 0.098 175.226 175.328 -0.333 0.000 1.113 12 H CA 0.050 55.656 56.048 -0.737 0.000 1.194 12 H CB 0.895 30.010 29.762 -1.078 0.000 1.553 12 H HN 0.092 nan 8.280 nan 0.000 0.538 13 M N 1.282 120.860 119.600 -0.037 0.000 2.238 13 M HA 0.220 4.698 4.480 -0.003 0.000 0.350 13 M C -0.565 175.843 176.300 0.181 0.000 1.138 13 M CA -0.251 55.107 55.300 0.097 0.000 1.040 13 M CB 1.733 34.398 32.600 0.108 0.000 1.639 13 M HN -0.019 nan 8.290 nan 0.000 0.451 14 D N 0.895 121.404 120.400 0.183 0.000 2.714 14 D HA 0.302 4.941 4.640 -0.003 0.000 0.264 14 D C 0.226 176.674 176.300 0.247 0.000 1.231 14 D CA 0.016 54.137 54.000 0.202 0.000 0.802 14 D CB 0.759 41.705 40.800 0.243 0.000 1.319 14 D HN 0.421 nan 8.370 nan 0.000 0.528 15 S N -0.504 115.293 115.700 0.161 0.000 2.383 15 S HA -0.125 4.343 4.470 -0.003 0.000 0.227 15 S C 1.943 176.608 174.600 0.108 0.000 1.026 15 S CA 0.837 59.121 58.200 0.140 0.000 0.981 15 S CB 0.028 63.288 63.200 0.101 0.000 0.818 15 S HN 0.435 nan 8.310 nan 0.000 0.472 16 S N 0.950 116.699 115.700 0.083 0.000 2.435 16 S HA -0.178 4.290 4.470 -0.003 0.000 0.250 16 S C 1.346 175.954 174.600 0.013 0.000 1.065 16 S CA 1.734 59.960 58.200 0.042 0.000 1.243 16 S CB -0.821 62.399 63.200 0.033 0.000 1.158 16 S HN 0.652 nan 8.310 nan 0.000 0.430 17 T N 1.354 115.900 114.554 -0.013 0.000 2.884 17 T HA 0.181 4.529 4.350 -0.003 0.000 0.298 17 T C 0.778 175.373 174.700 -0.175 0.000 0.998 17 T CA -0.224 61.806 62.100 -0.117 0.000 1.124 17 T CB 0.699 69.443 68.868 -0.207 0.000 0.931 17 T HN 0.182 nan 8.240 nan 0.000 0.531 18 S N 3.458 119.070 115.700 -0.146 0.000 2.603 18 S HA 0.393 4.861 4.470 -0.003 0.000 0.229 18 S C 0.680 175.152 174.600 -0.213 0.000 0.972 18 S CA 0.367 58.499 58.200 -0.113 0.000 0.935 18 S CB -0.695 62.464 63.200 -0.068 0.000 0.769 18 S HN 1.445 nan 8.310 nan 0.000 0.536 19 A N 0.003 122.552 122.820 -0.452 0.000 2.495 19 A HA 0.290 4.608 4.320 -0.003 0.000 0.547 19 A C 0.281 177.655 177.584 -0.349 0.000 0.684 19 A CA 0.032 51.703 52.037 -0.611 0.000 0.450 19 A CB -1.269 17.538 19.000 -0.323 0.000 3.088 19 A HN 0.973 nan 8.150 nan 0.000 0.456 20 A N 1.640 124.240 122.820 -0.367 0.000 2.622 20 A HA 0.630 4.948 4.320 -0.003 0.000 0.283 20 A C 0.633 178.078 177.584 -0.230 0.000 0.998 20 A CA 0.854 52.758 52.037 -0.222 0.000 0.985 20 A CB -0.254 18.654 19.000 -0.153 0.000 1.236 20 A HN 1.926 nan 8.150 nan 0.000 0.559 21 S N 2.623 118.083 115.700 -0.399 0.000 3.225 21 S HA 0.146 4.614 4.470 -0.003 0.000 0.378 21 S C 1.050 175.576 174.600 -0.124 0.000 1.190 21 S CA 0.713 58.647 58.200 -0.443 0.000 1.104 21 S CB -0.233 62.486 63.200 -0.803 0.000 0.795 21 S HN 1.016 nan 8.310 nan 0.000 0.517 22 S N 3.088 118.789 115.700 0.002 0.000 2.608 22 S HA 0.155 4.623 4.470 -0.003 0.000 0.261 22 S C 1.544 176.184 174.600 0.067 0.000 1.314 22 S CA -0.248 57.968 58.200 0.027 0.000 0.992 22 S CB 0.660 63.882 63.200 0.037 0.000 0.935 22 S HN 0.790 nan 8.310 nan 0.000 0.564 23 S N 0.316 116.045 115.700 0.048 0.000 2.500 23 S HA -0.141 4.327 4.470 -0.003 0.000 0.239 23 S C 1.357 176.005 174.600 0.081 0.000 0.989 23 S CA 1.044 59.280 58.200 0.060 0.000 0.951 23 S CB -0.720 62.505 63.200 0.040 0.000 0.759 23 S HN 0.817 nan 8.310 nan 0.000 0.523 24 N N 0.109 118.856 118.700 0.078 0.000 2.325 24 N HA -0.016 4.722 4.740 -0.003 0.000 0.182 24 N C 1.177 176.729 175.510 0.070 0.000 1.088 24 N CA 0.040 53.128 53.050 0.064 0.000 0.879 24 N CB -0.337 38.171 38.487 0.034 0.000 0.983 24 N HN 0.485 nan 8.380 nan 0.000 0.471 25 Y N 1.667 121.947 120.300 -0.034 0.000 1.997 25 Y HA -0.401 4.147 4.550 -0.003 0.000 0.265 25 Y C 2.527 178.369 175.900 -0.097 0.000 1.193 25 Y CA 2.318 60.373 58.100 -0.075 0.000 1.106 25 Y CB -0.780 37.638 38.460 -0.071 0.000 0.940 25 Y HN 0.132 nan 8.280 nan 0.000 0.494 26 c N 0.815 119.426 118.600 0.019 0.000 2.413 26 c HA -0.206 4.362 4.570 -0.003 0.000 0.276 26 c C 2.529 176.528 174.090 -0.151 0.000 1.248 26 c CA 1.285 57.548 56.329 -0.110 0.000 1.742 26 c CB -1.461 41.096 42.510 0.078 0.000 2.017 26 c HN 0.661 nan 8.230 nan 0.000 0.481 27 N N 0.646 119.350 118.700 0.005 0.000 2.104 27 N HA -0.151 4.588 4.740 -0.003 0.000 0.190 27 N C 1.790 177.265 175.510 -0.059 0.000 1.024 27 N CA 1.369 54.453 53.050 0.057 0.000 0.853 27 N CB -0.495 38.036 38.487 0.073 0.000 1.008 27 N HN 0.678 nan 8.380 nan 0.000 0.424 28 Q N -0.148 119.569 119.800 -0.138 0.000 1.990 28 Q HA 0.033 4.371 4.340 -0.003 0.000 0.200 28 Q C 2.120 177.957 176.000 -0.273 0.000 0.980 28 Q CA 0.987 56.680 55.803 -0.183 0.000 0.832 28 Q CB -0.051 28.568 28.738 -0.198 0.000 0.897 28 Q HN 0.249 nan 8.270 nan 0.000 0.427 29 M N -0.069 119.237 119.600 -0.489 0.000 2.080 29 M HA -0.152 4.326 4.480 -0.003 0.000 0.260 29 M C 2.121 178.239 176.300 -0.303 0.000 1.068 29 M CA 1.410 56.350 55.300 -0.601 0.000 1.109 29 M CB -0.729 31.092 32.600 -1.298 0.000 1.342 29 M HN 0.323 nan 8.290 nan 0.000 0.405 30 M N -0.374 119.074 119.600 -0.253 0.000 2.213 30 M HA -0.184 4.295 4.480 -0.003 0.000 0.263 30 M C 2.045 178.290 176.300 -0.092 0.000 1.062 30 M CA 1.464 56.655 55.300 -0.182 0.000 1.105 30 M CB -1.171 31.127 32.600 -0.503 0.000 1.385 30 M HN 0.300 nan 8.290 nan 0.000 0.417 31 K N 0.216 120.563 120.400 -0.088 0.000 2.067 31 K HA -0.073 4.245 4.320 -0.003 0.000 0.203 31 K C 2.125 178.688 176.600 -0.062 0.000 1.048 31 K CA 1.470 57.727 56.287 -0.049 0.000 0.954 31 K CB 0.094 32.568 32.500 -0.043 0.000 0.737 31 K HN 0.306 nan 8.250 nan 0.000 0.444 32 S N 0.632 116.274 115.700 -0.096 0.000 2.399 32 S HA -0.067 4.401 4.470 -0.003 0.000 0.231 32 S C 1.650 176.209 174.600 -0.068 0.000 1.022 32 S CA 0.604 58.750 58.200 -0.090 0.000 0.983 32 S CB -0.210 62.913 63.200 -0.128 0.000 0.803 32 S HN 0.222 nan 8.310 nan 0.000 0.480 33 R N 1.961 122.424 120.500 -0.061 0.000 2.335 33 R HA 0.265 4.603 4.340 -0.003 0.000 0.223 33 R C -0.084 176.200 176.300 -0.027 0.000 0.940 33 R CA 0.089 56.173 56.100 -0.026 0.000 1.086 33 R CB -1.617 28.706 30.300 0.038 0.000 1.073 33 R HN 0.700 nan 8.270 nan 0.000 0.504 34 N N 0.737 119.422 118.700 -0.025 0.000 2.740 34 N HA -0.179 4.559 4.740 -0.003 0.000 0.248 34 N C 0.003 175.509 175.510 -0.007 0.000 1.062 34 N CA 0.096 53.139 53.050 -0.012 0.000 0.704 34 N CB -1.090 37.392 38.487 -0.009 0.000 0.968 34 N HN 0.205 nan 8.380 nan 0.000 0.547 35 L N -0.245 120.972 121.223 -0.011 0.000 2.667 35 L HA 0.119 4.458 4.340 -0.003 0.000 0.232 35 L C 1.330 178.237 176.870 0.062 0.000 1.138 35 L CA 0.699 55.534 54.840 -0.008 0.000 0.921 35 L CB 0.133 42.150 42.059 -0.070 0.000 1.180 35 L HN 0.326 nan 8.230 nan 0.000 0.487 36 T N -5.408 109.198 114.554 0.087 0.000 3.442 36 T HA 0.138 4.486 4.350 -0.003 0.000 0.295 36 T C 1.137 175.938 174.700 0.168 0.000 1.007 36 T CA -0.481 61.717 62.100 0.164 0.000 0.962 36 T CB 0.491 69.456 68.868 0.163 0.000 1.187 36 T HN -0.140 nan 8.240 nan 0.000 0.490 37 K N 1.910 122.394 120.400 0.140 0.000 2.005 37 K HA 0.004 4.322 4.320 -0.003 0.000 0.206 37 K C 0.993 177.742 176.600 0.249 0.000 1.044 37 K CA 1.515 57.883 56.287 0.135 0.000 0.942 37 K CB -0.211 32.334 32.500 0.075 0.000 0.727 37 K HN 0.356 nan 8.250 nan 0.000 0.439 38 D N 0.520 121.031 120.400 0.186 0.000 2.327 38 D HA -0.003 4.636 4.640 -0.003 0.000 0.205 38 D C 0.612 176.892 176.300 -0.034 0.000 0.989 38 D CA 0.360 54.427 54.000 0.112 0.000 0.873 38 D CB 0.676 41.494 40.800 0.029 0.000 0.955 38 D HN 0.341 nan 8.370 nan 0.000 0.515 39 R N -1.347 119.210 120.500 0.094 0.000 2.741 39 R HA 0.424 4.762 4.340 -0.003 0.000 0.274 39 R C -1.465 174.973 176.300 0.230 0.000 1.029 39 R CA -0.772 55.299 56.100 -0.047 0.000 0.880 39 R CB 0.429 30.657 30.300 -0.120 0.000 1.264 39 R HN -0.187 nan 8.270 nan 0.000 0.465 40 c N 1.695 120.426 118.600 0.219 0.000 2.322 40 c HA 0.292 4.860 4.570 -0.003 0.000 0.343 40 c C 0.455 174.661 174.090 0.192 0.000 1.190 40 c CA -0.379 56.094 56.329 0.239 0.000 1.704 40 c CB -0.329 42.260 42.510 0.132 0.000 2.293 40 c HN 0.653 nan 8.230 nan 0.000 0.523 41 K N 4.712 125.250 120.400 0.231 0.000 2.419 41 K HA 0.040 4.358 4.320 -0.003 0.000 0.282 41 K C -1.524 175.224 176.600 0.247 0.000 1.056 41 K CA -0.718 55.669 56.287 0.166 0.000 1.035 41 K CB 0.668 33.222 32.500 0.091 0.000 0.921 41 K HN 0.364 nan 8.250 nan 0.000 0.472 42 P HA -0.196 nan 4.420 nan 0.000 0.214 42 P C -0.507 176.903 177.300 0.183 0.000 1.163 42 P CA 0.914 64.095 63.100 0.134 0.000 0.889 42 P CB 0.266 32.011 31.700 0.074 0.000 0.790 43 V N -1.082 118.912 119.914 0.132 0.000 2.686 43 V HA 0.509 4.627 4.120 -0.003 0.000 0.306 43 V C -0.659 175.447 176.094 0.019 0.000 1.065 43 V CA -0.581 61.776 62.300 0.094 0.000 0.894 43 V CB 1.835 33.701 31.823 0.072 0.000 1.004 43 V HN -0.038 nan 8.190 nan 0.000 0.424 44 N N 1.416 120.076 118.700 -0.066 0.000 2.371 44 N HA 0.595 5.334 4.740 -0.003 0.000 0.280 44 N C -1.173 174.121 175.510 -0.360 0.000 1.084 44 N CA -0.252 52.663 53.050 -0.224 0.000 0.892 44 N CB 2.375 40.657 38.487 -0.341 0.000 1.653 44 N HN 0.638 nan 8.380 nan 0.000 0.480 45 T N 2.491 116.713 114.554 -0.553 0.000 2.823 45 T HA 0.523 4.871 4.350 -0.003 0.000 0.279 45 T C -0.991 173.260 174.700 -0.747 0.000 0.998 45 T CA -0.166 61.518 62.100 -0.693 0.000 0.994 45 T CB 0.311 68.421 68.868 -1.264 0.000 0.960 45 T HN 0.244 nan 8.240 nan 0.000 0.448 46 F N 1.607 121.377 119.950 -0.301 0.000 2.469 46 F HA 0.577 5.102 4.527 -0.003 0.000 0.332 46 F C 0.008 175.547 175.800 -0.434 0.000 1.103 46 F CA -0.955 56.881 58.000 -0.274 0.000 0.979 46 F CB 1.514 40.457 39.000 -0.095 0.000 1.137 46 F HN 0.181 nan 8.300 nan 0.000 0.463 47 V N 3.705 123.519 119.914 -0.166 0.000 2.435 47 V HA 0.213 4.332 4.120 -0.003 0.000 0.290 47 V C 0.355 176.335 176.094 -0.190 0.000 1.030 47 V CA -0.682 61.518 62.300 -0.167 0.000 0.881 47 V CB 1.258 33.120 31.823 0.065 0.000 0.983 47 V HN 0.743 nan 8.190 nan 0.000 0.445 48 H N 1.424 120.547 119.070 0.089 0.000 2.539 48 H HA 0.270 4.824 4.556 -0.003 0.000 0.269 48 H C 0.630 175.992 175.328 0.056 0.000 0.980 48 H CA -0.139 55.944 56.048 0.059 0.000 1.152 48 H CB 0.526 30.294 29.762 0.010 0.000 1.407 48 H HN 0.592 nan 8.280 nan 0.000 0.564 49 E N 1.312 121.596 120.200 0.139 0.000 2.376 49 E HA 0.094 4.442 4.350 -0.003 0.000 0.254 49 E C 0.723 177.386 176.600 0.104 0.000 1.213 49 E CA -0.260 56.205 56.400 0.110 0.000 0.945 49 E CB 0.872 30.628 29.700 0.094 0.000 1.057 49 E HN 0.231 nan 8.360 nan 0.000 0.479 50 S N 0.038 115.788 115.700 0.085 0.000 2.584 50 S HA 0.002 4.471 4.470 -0.003 0.000 0.270 50 S C 1.142 175.793 174.600 0.086 0.000 1.346 50 S CA -0.618 57.628 58.200 0.078 0.000 1.018 50 S CB 0.591 63.827 63.200 0.060 0.000 0.899 50 S HN 0.481 nan 8.310 nan 0.000 0.542 51 L N 2.257 123.531 121.223 0.085 0.000 2.079 51 L HA 0.026 4.364 4.340 -0.003 0.000 0.210 51 L C 2.565 179.476 176.870 0.069 0.000 1.081 51 L CA 2.383 57.279 54.840 0.093 0.000 0.752 51 L CB -1.590 40.521 42.059 0.085 0.000 0.896 51 L HN 0.953 nan 8.230 nan 0.000 0.433 52 A N -0.863 121.989 122.820 0.053 0.000 1.902 52 A HA -0.224 4.094 4.320 -0.003 0.000 0.217 52 A C 2.027 179.633 177.584 0.037 0.000 1.181 52 A CA 1.906 53.966 52.037 0.038 0.000 0.623 52 A CB -0.846 18.174 19.000 0.034 0.000 0.818 52 A HN 0.514 nan 8.150 nan 0.000 0.443 53 D N -0.439 119.990 120.400 0.048 0.000 2.144 53 D HA -0.086 4.553 4.640 -0.003 0.000 0.199 53 D C 2.054 178.382 176.300 0.046 0.000 0.984 53 D CA 1.366 55.396 54.000 0.049 0.000 0.834 53 D CB -0.274 40.561 40.800 0.059 0.000 0.955 53 D HN 0.226 nan 8.370 nan 0.000 0.465 54 V N 0.649 120.601 119.914 0.064 0.000 2.379 54 V HA -0.200 3.918 4.120 -0.003 0.000 0.245 54 V C 2.405 178.495 176.094 -0.006 0.000 1.044 54 V CA 1.364 63.704 62.300 0.067 0.000 1.036 54 V CB -0.478 31.443 31.823 0.163 0.000 0.664 54 V HN 0.174 nan 8.190 nan 0.000 0.453 55 Q N -0.018 119.775 119.800 -0.012 0.000 2.170 55 Q HA -0.155 4.184 4.340 -0.003 0.000 0.203 55 Q C 2.345 178.296 176.000 -0.081 0.000 0.976 55 Q CA 1.607 57.366 55.803 -0.072 0.000 0.858 55 Q CB -0.387 28.329 28.738 -0.037 0.000 0.907 55 Q HN 0.675 nan 8.270 nan 0.000 0.433 56 A N 0.260 123.058 122.820 -0.037 0.000 2.070 56 A HA -0.103 4.215 4.320 -0.003 0.000 0.220 56 A C 2.182 179.734 177.584 -0.053 0.000 1.159 56 A CA 0.890 52.910 52.037 -0.027 0.000 0.656 56 A CB -0.373 18.634 19.000 0.013 0.000 0.800 56 A HN 0.214 nan 8.150 nan 0.000 0.453 57 V N -1.011 118.858 119.914 -0.075 0.000 2.594 57 V HA -0.289 3.829 4.120 -0.003 0.000 0.253 57 V C 2.289 178.274 176.094 -0.182 0.000 1.069 57 V CA 1.713 63.954 62.300 -0.099 0.000 1.082 57 V CB -1.163 30.607 31.823 -0.089 0.000 0.680 57 V HN 0.710 nan 8.190 nan 0.000 0.469 58 c N 0.810 119.239 118.600 -0.286 0.000 2.443 58 c HA -0.040 4.528 4.570 -0.003 0.000 0.290 58 c C 2.532 176.253 174.090 -0.614 0.000 1.476 58 c CA 1.170 57.147 56.329 -0.587 0.000 1.772 58 c CB -1.529 40.698 42.510 -0.472 0.000 1.714 58 c HN 0.744 nan 8.230 nan 0.000 0.562 59 S N -1.657 113.886 115.700 -0.261 0.000 2.650 59 S HA 0.202 4.670 4.470 -0.003 0.000 0.240 59 S C 0.420 175.033 174.600 0.022 0.000 1.007 59 S CA -0.356 57.777 58.200 -0.111 0.000 0.984 59 S CB 0.039 63.220 63.200 -0.031 0.000 0.910 59 S HN 0.694 nan 8.310 nan 0.000 0.509 60 Q N 1.464 121.258 119.800 -0.009 0.000 3.014 60 Q HA 0.363 4.702 4.340 -0.003 0.000 0.208 60 Q C -0.260 175.708 176.000 -0.054 0.000 1.154 60 Q CA -0.700 55.067 55.803 -0.060 0.000 0.459 60 Q CB 0.211 28.733 28.738 -0.360 0.000 5.395 60 Q HN 0.251 nan 8.270 nan 0.000 0.328 61 K N 2.375 122.494 120.400 -0.468 0.000 2.363 61 K HA 0.008 4.326 4.320 -0.003 0.000 0.289 61 K C -0.568 175.991 176.600 -0.068 0.000 1.063 61 K CA 0.119 56.298 56.287 -0.180 0.000 0.967 61 K CB -0.083 32.244 32.500 -0.289 0.000 0.987 61 K HN 0.388 nan 8.250 nan 0.000 0.473 62 N N 3.858 122.547 118.700 -0.019 0.000 2.452 62 N HA 0.055 4.794 4.740 -0.003 0.000 0.266 62 N C -0.671 174.697 175.510 -0.237 0.000 1.175 62 N CA -0.431 52.458 53.050 -0.269 0.000 0.945 62 N CB 0.608 39.016 38.487 -0.131 0.000 1.063 62 N HN 0.313 nan 8.380 nan 0.000 0.472 63 V N 0.697 120.420 119.914 -0.317 0.000 3.040 63 V HA 0.794 4.912 4.120 -0.003 0.000 0.312 63 V C -0.053 175.920 176.094 -0.202 0.000 1.115 63 V CA -1.238 60.941 62.300 -0.203 0.000 0.998 63 V CB 1.097 32.821 31.823 -0.166 0.000 1.042 63 V HN 0.661 nan 8.190 nan 0.000 0.433 64 A N 1.293 124.035 122.820 -0.131 0.000 2.462 64 A HA 0.527 4.845 4.320 -0.003 0.000 0.243 64 A C 0.458 177.986 177.584 -0.092 0.000 1.076 64 A CA -0.052 51.922 52.037 -0.104 0.000 0.773 64 A CB -0.245 18.714 19.000 -0.068 0.000 1.010 64 A HN 1.187 nan 8.150 nan 0.000 0.493 65 c N 1.772 120.327 118.600 -0.075 0.000 2.595 65 c HA 0.204 4.772 4.570 -0.003 0.000 0.384 65 c C 1.997 176.078 174.090 -0.016 0.000 1.289 65 c CA -0.487 55.820 56.329 -0.037 0.000 2.372 65 c CB 0.381 42.884 42.510 -0.012 0.000 2.593 65 c HN 1.042 nan 8.230 nan 0.000 0.639 66 K N 1.647 122.054 120.400 0.012 0.000 2.152 66 K HA -0.166 4.152 4.320 -0.003 0.000 0.206 66 K C 1.407 178.012 176.600 0.007 0.000 1.048 66 K CA 1.848 58.144 56.287 0.015 0.000 0.933 66 K CB -0.164 32.361 32.500 0.042 0.000 0.721 66 K HN 0.765 nan 8.250 nan 0.000 0.447 67 N N -0.386 118.315 118.700 0.003 0.000 2.461 67 N HA -0.005 4.733 4.740 -0.003 0.000 0.188 67 N C 0.983 176.483 175.510 -0.017 0.000 1.134 67 N CA 0.978 54.020 53.050 -0.012 0.000 0.878 67 N CB 0.544 39.011 38.487 -0.032 0.000 0.972 67 N HN 0.251 nan 8.380 nan 0.000 0.456 68 G N -1.215 107.575 108.800 -0.018 0.000 2.217 68 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.246 68 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.246 68 G C -0.091 174.793 174.900 -0.026 0.000 0.990 68 G CA 0.000 45.087 45.100 -0.021 0.000 0.627 68 G HN 0.389 nan 8.290 nan 0.000 0.522 69 Q N 0.501 120.285 119.800 -0.026 0.000 2.454 69 Q HA 0.415 4.753 4.340 -0.003 0.000 0.247 69 Q C 1.763 177.739 176.000 -0.040 0.000 1.028 69 Q CA 1.030 56.818 55.803 -0.025 0.000 0.910 69 Q CB 0.890 29.616 28.738 -0.019 0.000 1.276 69 Q HN 0.625 nan 8.270 nan 0.000 0.489 70 T N -2.582 111.949 114.554 -0.037 0.000 3.086 70 T HA -0.001 4.347 4.350 -0.003 0.000 0.250 70 T C 0.619 175.255 174.700 -0.107 0.000 1.074 70 T CA -0.031 62.029 62.100 -0.067 0.000 0.988 70 T CB -0.010 68.833 68.868 -0.042 0.000 0.988 70 T HN 0.535 nan 8.240 nan 0.000 0.530 71 N N 0.983 119.653 118.700 -0.050 0.000 2.597 71 N HA 0.146 4.884 4.740 -0.003 0.000 0.269 71 N C -0.575 174.865 175.510 -0.118 0.000 1.204 71 N CA -0.438 52.616 53.050 0.007 0.000 0.947 71 N CB -0.894 37.700 38.487 0.178 0.000 1.258 71 N HN 0.291 nan 8.380 nan 0.000 0.508 72 c N 0.573 118.940 118.600 -0.389 0.000 2.397 72 c HA 0.606 5.174 4.570 -0.003 0.000 0.343 72 c C -0.758 172.869 174.090 -0.772 0.000 1.188 72 c CA -0.470 55.646 56.329 -0.355 0.000 1.992 72 c CB -0.010 42.383 42.510 -0.196 0.000 2.358 72 c HN 0.453 nan 8.230 nan 0.000 0.518 73 Y N 0.754 120.969 120.300 -0.141 0.000 2.457 73 Y HA 0.499 5.046 4.550 -0.004 0.000 0.343 73 Y C -0.074 175.700 175.900 -0.211 0.000 0.994 73 Y CA -0.502 57.501 58.100 -0.160 0.000 1.031 73 Y CB 1.139 39.512 38.460 -0.144 0.000 1.246 73 Y HN 0.608 nan 8.280 nan 0.000 0.449 74 Q N 2.067 121.791 119.800 -0.127 0.000 2.293 74 Q HA 0.516 4.854 4.340 -0.003 0.000 0.261 74 Q C -0.570 175.286 176.000 -0.241 0.000 0.960 74 Q CA -0.851 54.848 55.803 -0.173 0.000 0.882 74 Q CB 1.270 29.896 28.738 -0.186 0.000 1.275 74 Q HN 0.810 nan 8.270 nan 0.000 0.445 75 S N 3.016 118.640 115.700 -0.127 0.000 2.549 75 S HA 0.067 4.535 4.470 -0.003 0.000 0.283 75 S C 0.331 174.925 174.600 -0.010 0.000 1.320 75 S CA -0.336 57.813 58.200 -0.084 0.000 1.058 75 S CB 0.373 63.595 63.200 0.036 0.000 0.882 75 S HN 0.668 nan 8.310 nan 0.000 0.498 76 Y N 2.327 122.696 120.300 0.114 0.000 2.242 76 Y HA 0.046 4.596 4.550 0.000 0.000 0.291 76 Y C 1.712 177.751 175.900 0.232 0.000 1.137 76 Y CA 0.662 58.825 58.100 0.105 0.000 1.181 76 Y CB -0.544 37.952 38.460 0.061 0.000 0.989 76 Y HN 0.582 nan 8.280 nan 0.000 0.527 77 S N -0.417 115.484 115.700 0.336 0.000 2.687 77 S HA 0.348 4.816 4.470 -0.003 0.000 0.283 77 S C 0.275 174.920 174.600 0.075 0.000 1.170 77 S CA -0.655 57.672 58.200 0.212 0.000 1.008 77 S CB 1.155 64.433 63.200 0.129 0.000 1.026 77 S HN 0.308 nan 8.310 nan 0.000 0.541 78 T N -0.112 114.353 114.554 -0.147 0.000 2.882 78 T HA 0.635 4.983 4.350 -0.003 0.000 0.287 78 T C -0.237 174.409 174.700 -0.090 0.000 1.014 78 T CA -0.581 61.329 62.100 -0.316 0.000 1.049 78 T CB 0.123 68.793 68.868 -0.331 0.000 1.001 78 T HN 0.477 nan 8.240 nan 0.000 0.525 79 M N 1.587 121.155 119.600 -0.054 0.000 2.591 79 M HA 0.385 4.863 4.480 -0.003 0.000 0.306 79 M C 0.057 176.376 176.300 0.032 0.000 1.190 79 M CA -0.922 54.388 55.300 0.016 0.000 0.889 79 M CB 2.601 35.233 32.600 0.053 0.000 1.728 79 M HN 0.752 nan 8.290 nan 0.000 0.458 80 S N 3.313 119.051 115.700 0.064 0.000 2.481 80 S HA 0.599 5.067 4.470 -0.003 0.000 0.276 80 S C -0.626 174.045 174.600 0.118 0.000 1.247 80 S CA -0.571 57.693 58.200 0.106 0.000 1.053 80 S CB -0.283 63.002 63.200 0.141 0.000 0.925 80 S HN 0.564 nan 8.310 nan 0.000 0.491 81 I N 1.619 122.244 120.570 0.093 0.000 3.174 81 I HA 0.722 4.890 4.170 -0.003 0.000 0.313 81 I C -1.020 175.118 176.117 0.034 0.000 1.155 81 I CA -0.825 60.460 61.300 -0.026 0.000 0.977 81 I CB 2.425 40.419 38.000 -0.009 0.000 1.248 81 I HN 0.346 nan 8.210 nan 0.000 0.453 82 T N 1.577 116.123 114.554 -0.012 0.000 2.937 82 T HA 0.357 4.705 4.350 -0.003 0.000 0.297 82 T C -1.227 173.526 174.700 0.088 0.000 0.991 82 T CA -0.423 61.732 62.100 0.092 0.000 0.990 82 T CB 1.147 70.109 68.868 0.156 0.000 0.991 82 T HN 0.514 nan 8.240 nan 0.000 0.440 83 D N 1.792 122.229 120.400 0.062 0.000 2.210 83 D HA 0.392 5.031 4.640 -0.003 0.000 0.249 83 D C -0.464 175.896 176.300 0.100 0.000 1.078 83 D CA -0.194 53.826 54.000 0.034 0.000 0.875 83 D CB 1.395 42.209 40.800 0.023 0.000 1.175 83 D HN 0.484 nan 8.370 nan 0.000 0.440 84 c N 2.686 121.335 118.600 0.081 0.000 2.319 84 c HA 0.512 5.080 4.570 -0.003 0.000 0.323 84 c C 0.401 174.611 174.090 0.201 0.000 1.277 84 c CA -0.819 55.587 56.329 0.127 0.000 1.517 84 c CB 0.358 42.862 42.510 -0.009 0.000 2.206 84 c HN 0.497 nan 8.230 nan 0.000 0.486 85 R N 2.507 123.180 120.500 0.288 0.000 2.476 85 R HA 0.335 4.673 4.340 -0.003 0.000 0.305 85 R C -0.248 176.188 176.300 0.228 0.000 0.965 85 R CA -0.265 55.984 56.100 0.249 0.000 0.867 85 R CB 1.001 31.377 30.300 0.127 0.000 1.176 85 R HN 0.906 nan 8.270 nan 0.000 0.447 86 E N 2.986 123.235 120.200 0.081 0.000 2.465 86 E HA -0.032 4.316 4.350 -0.003 0.000 0.260 86 E C -0.368 176.140 176.600 -0.152 0.000 0.980 86 E CA 0.064 56.267 56.400 -0.328 0.000 0.927 86 E CB 0.709 30.212 29.700 -0.329 0.000 0.934 86 E HN 0.638 nan 8.360 nan 0.000 0.459 87 T N 1.472 115.922 114.554 -0.173 0.000 2.856 87 T HA 0.179 4.527 4.350 -0.003 0.000 0.306 87 T C 1.315 175.973 174.700 -0.071 0.000 1.062 87 T CA -0.342 61.710 62.100 -0.079 0.000 1.083 87 T CB 1.432 70.262 68.868 -0.063 0.000 0.984 87 T HN 0.545 nan 8.240 nan 0.000 0.542 88 G N 0.358 109.136 108.800 -0.037 0.000 2.470 88 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.220 88 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.220 88 G C 1.375 176.257 174.900 -0.030 0.000 1.121 88 G CA 0.612 45.695 45.100 -0.028 0.000 0.766 88 G HN 1.002 nan 8.290 nan 0.000 0.553 89 S N -0.773 114.907 115.700 -0.034 0.000 2.568 89 S HA 0.361 4.829 4.470 -0.003 0.000 0.232 89 S C 0.829 175.406 174.600 -0.039 0.000 0.975 89 S CA 0.184 58.367 58.200 -0.028 0.000 0.949 89 S CB 0.288 63.477 63.200 -0.020 0.000 0.829 89 S HN 0.151 nan 8.310 nan 0.000 0.479 90 S N 2.563 118.223 115.700 -0.066 0.000 2.525 90 S HA 0.208 4.676 4.470 -0.003 0.000 0.285 90 S C -0.202 174.374 174.600 -0.040 0.000 1.283 90 S CA -0.171 57.977 58.200 -0.087 0.000 1.072 90 S CB 0.165 63.257 63.200 -0.180 0.000 0.867 90 S HN 0.417 nan 8.310 nan 0.000 0.492 91 K N 5.359 125.748 120.400 -0.017 0.000 2.572 91 K HA 0.134 4.452 4.320 -0.003 0.000 0.244 91 K C -1.149 175.487 176.600 0.060 0.000 0.965 91 K CA -0.668 55.634 56.287 0.025 0.000 0.943 91 K CB 0.618 33.126 32.500 0.014 0.000 1.154 91 K HN 0.786 nan 8.250 nan 0.000 0.447 92 Y N 6.301 126.582 120.300 -0.031 0.000 2.702 92 Y HA 0.022 4.570 4.550 -0.003 0.000 0.336 92 Y C -1.275 174.619 175.900 -0.009 0.000 1.235 92 Y CA -0.740 57.350 58.100 -0.015 0.000 1.492 92 Y CB 0.817 39.272 38.460 -0.010 0.000 1.308 92 Y HN 0.500 nan 8.280 nan 0.000 0.589 93 P HA -0.054 nan 4.420 nan 0.000 0.242 93 P C -0.720 176.357 177.300 -0.372 0.000 1.197 93 P CA 0.721 63.238 63.100 -0.973 0.000 0.765 93 P CB 0.073 31.287 31.700 -0.809 0.000 0.936 94 N N 0.342 118.938 118.700 -0.173 0.000 3.050 94 N HA 0.069 4.808 4.740 -0.003 0.000 0.289 94 N C -0.289 175.190 175.510 -0.052 0.000 1.209 94 N CA 0.036 53.033 53.050 -0.088 0.000 1.154 94 N CB -0.941 37.513 38.487 -0.056 0.000 1.444 94 N HN 0.144 nan 8.380 nan 0.000 0.529 95 c N 1.322 119.901 118.600 -0.034 0.000 2.629 95 c HA 0.566 5.134 4.570 -0.003 0.000 0.410 95 c C 1.092 175.156 174.090 -0.042 0.000 1.339 95 c CA -0.941 55.370 56.329 -0.030 0.000 1.810 95 c CB -1.365 41.219 42.510 0.123 0.000 2.549 95 c HN 0.597 nan 8.230 nan 0.000 0.589 96 A N 3.594 126.286 122.820 -0.213 0.000 2.365 96 A HA 0.868 5.186 4.320 -0.003 0.000 0.318 96 A C -1.289 176.093 177.584 -0.335 0.000 1.091 96 A CA -0.359 51.604 52.037 -0.124 0.000 0.763 96 A CB 0.713 19.669 19.000 -0.074 0.000 1.248 96 A HN 0.802 nan 8.150 nan 0.000 0.442 97 Y N 0.231 120.547 120.300 0.026 0.000 2.576 97 Y HA 0.550 5.098 4.550 -0.003 0.000 0.346 97 Y C 0.170 176.096 175.900 0.043 0.000 1.018 97 Y CA -0.760 57.362 58.100 0.038 0.000 1.050 97 Y CB 2.168 40.657 38.460 0.050 0.000 1.280 97 Y HN 0.687 nan 8.280 nan 0.000 0.474 98 K N 0.993 121.522 120.400 0.214 0.000 2.183 98 K HA 0.490 4.808 4.320 -0.003 0.000 0.274 98 K C -1.084 175.615 176.600 0.166 0.000 1.009 98 K CA -0.316 56.056 56.287 0.143 0.000 0.888 98 K CB 0.853 33.410 32.500 0.096 0.000 1.078 98 K HN 0.723 nan 8.250 nan 0.000 0.459 99 T N 3.046 117.684 114.554 0.141 0.000 2.749 99 T HA 0.257 4.605 4.350 -0.003 0.000 0.287 99 T C -0.914 173.843 174.700 0.095 0.000 0.970 99 T CA -0.324 61.864 62.100 0.147 0.000 0.980 99 T CB 1.255 70.223 68.868 0.166 0.000 0.924 99 T HN 0.525 nan 8.240 nan 0.000 0.456 100 T N 3.685 118.292 114.554 0.087 0.000 2.906 100 T HA 0.343 4.691 4.350 -0.003 0.000 0.302 100 T C -0.346 174.378 174.700 0.041 0.000 1.002 100 T CA -0.748 61.384 62.100 0.054 0.000 0.988 100 T CB 1.647 70.547 68.868 0.054 0.000 0.972 100 T HN 0.477 nan 8.240 nan 0.000 0.447 101 Q N 2.364 122.174 119.800 0.016 0.000 2.306 101 Q HA 0.754 5.092 4.340 -0.003 0.000 0.241 101 Q C -0.702 175.310 176.000 0.020 0.000 0.948 101 Q CA -0.173 55.636 55.803 0.011 0.000 0.886 101 Q CB 0.847 29.569 28.738 -0.026 0.000 1.227 101 Q HN 0.920 nan 8.270 nan 0.000 0.457 102 A N 3.076 125.913 122.820 0.029 0.000 2.566 102 A HA 0.602 4.920 4.320 -0.003 0.000 0.290 102 A C -1.696 175.902 177.584 0.024 0.000 1.071 102 A CA -0.900 51.151 52.037 0.024 0.000 0.658 102 A CB 1.291 20.309 19.000 0.029 0.000 1.285 102 A HN 0.766 nan 8.150 nan 0.000 0.427 103 N N 1.157 119.861 118.700 0.006 0.000 2.576 103 N HA 0.433 5.171 4.740 -0.003 0.000 0.269 103 N C -1.304 174.176 175.510 -0.051 0.000 1.058 103 N CA -0.200 52.842 53.050 -0.015 0.000 0.860 103 N CB 1.540 40.014 38.487 -0.021 0.000 1.249 103 N HN 0.600 nan 8.380 nan 0.000 0.525 104 K N 0.284 120.651 120.400 -0.055 0.000 2.469 104 K HA 0.426 4.744 4.320 -0.003 0.000 0.268 104 K C -0.795 175.727 176.600 -0.130 0.000 1.027 104 K CA -0.800 55.432 56.287 -0.091 0.000 0.893 104 K CB 1.954 34.467 32.500 0.022 0.000 1.460 104 K HN 0.336 nan 8.250 nan 0.000 0.449 105 H N 1.546 120.634 119.070 0.029 0.000 2.610 105 H HA 0.212 4.766 4.556 -0.004 0.000 0.336 105 H C 0.060 175.377 175.328 -0.019 0.000 1.087 105 H CA -0.109 55.941 56.048 0.004 0.000 1.405 105 H CB 0.557 30.311 29.762 -0.013 0.000 1.460 105 H HN 0.483 nan 8.280 nan 0.000 0.538 106 I N 0.438 121.039 120.570 0.052 0.000 2.566 106 I HA 0.500 4.668 4.170 -0.003 0.000 0.303 106 I C -0.424 175.554 176.117 -0.232 0.000 0.983 106 I CA -0.835 60.404 61.300 -0.102 0.000 1.235 106 I CB 1.376 39.330 38.000 -0.076 0.000 1.386 106 I HN 0.338 nan 8.210 nan 0.000 0.494 107 I N 5.822 126.118 120.570 -0.456 0.000 2.439 107 I HA 0.438 4.606 4.170 -0.003 0.000 0.285 107 I C -0.467 175.314 176.117 -0.560 0.000 1.021 107 I CA -0.856 60.216 61.300 -0.380 0.000 1.091 107 I CB 1.890 39.727 38.000 -0.271 0.000 1.242 107 I HN 0.563 nan 8.210 nan 0.000 0.439 108 V N 2.719 122.411 119.914 -0.370 0.000 2.864 108 V HA 0.937 5.055 4.120 -0.003 0.000 0.314 108 V C -0.080 175.923 176.094 -0.152 0.000 1.073 108 V CA -0.727 61.365 62.300 -0.347 0.000 0.956 108 V CB 1.771 33.397 31.823 -0.329 0.000 1.023 108 V HN 0.721 nan 8.190 nan 0.000 0.435 109 A N 1.771 124.537 122.820 -0.089 0.000 2.301 109 A HA 0.776 5.094 4.320 -0.003 0.000 0.312 109 A C -0.142 177.378 177.584 -0.107 0.000 1.182 109 A CA -0.341 51.708 52.037 0.020 0.000 0.826 109 A CB 0.505 19.614 19.000 0.183 0.000 1.134 109 A HN 1.161 nan 8.150 nan 0.000 0.501 110 c N 1.394 119.901 118.600 -0.155 0.000 2.561 110 c HA 0.858 5.426 4.570 -0.003 0.000 0.319 110 c C 0.104 173.867 174.090 -0.546 0.000 1.198 110 c CA -0.495 55.502 56.329 -0.554 0.000 1.665 110 c CB 0.944 42.791 42.510 -1.106 0.000 2.258 110 c HN 0.963 nan 8.230 nan 0.000 0.493 111 E N 0.096 120.023 120.200 -0.456 0.000 2.430 111 E HA 0.590 4.939 4.350 -0.003 0.000 0.279 111 E C -0.160 176.459 176.600 0.033 0.000 1.003 111 E CA -0.212 56.147 56.400 -0.069 0.000 0.801 111 E CB 2.270 31.970 29.700 0.001 0.000 1.313 111 E HN 1.259 nan 8.360 nan 0.000 0.459 112 G N 1.521 110.423 108.800 0.169 0.000 2.725 112 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.220 112 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.220 112 G C -0.792 174.206 174.900 0.163 0.000 1.357 112 G CA -0.085 45.092 45.100 0.129 0.000 0.866 112 G HN 0.583 nan 8.290 nan 0.000 0.548 113 N N 0.968 119.720 118.700 0.088 0.000 2.558 113 N HA 0.600 5.338 4.740 -0.003 0.000 0.285 113 N C -1.414 174.122 175.510 0.043 0.000 1.112 113 N CA -0.711 52.378 53.050 0.066 0.000 0.857 113 N CB 1.289 39.799 38.487 0.038 0.000 1.376 113 N HN 0.755 nan 8.380 nan 0.000 0.526 114 P HA 0.055 nan 4.420 nan 0.000 0.269 114 P C -1.018 176.339 177.300 0.096 0.000 1.215 114 P CA -0.071 63.062 63.100 0.055 0.000 0.780 114 P CB 0.479 32.196 31.700 0.029 0.000 0.898 115 Y N 2.364 122.626 120.300 -0.063 0.000 2.585 115 Y HA 0.326 4.874 4.550 -0.003 0.000 0.354 115 Y C 0.267 176.094 175.900 -0.121 0.000 1.024 115 Y CA -0.387 57.659 58.100 -0.089 0.000 1.321 115 Y CB -0.242 38.151 38.460 -0.112 0.000 1.151 115 Y HN 0.253 nan 8.280 nan 0.000 0.525 116 V N 3.974 123.730 119.914 -0.263 0.000 3.141 116 V HA 0.752 4.870 4.120 -0.003 0.000 0.312 116 V C -2.950 172.879 176.094 -0.441 0.000 1.157 116 V CA -3.401 58.718 62.300 -0.301 0.000 1.041 116 V CB 1.998 33.722 31.823 -0.164 0.000 1.071 116 V HN 0.450 nan 8.190 nan 0.000 0.441 117 P HA 0.318 nan 4.420 nan 0.000 0.271 117 P C 0.374 177.254 177.300 -0.699 0.000 1.216 117 P CA 0.281 62.880 63.100 -0.836 0.000 0.771 117 P CB 1.015 31.825 31.700 -1.483 0.000 0.864 118 V N -0.350 119.353 119.914 -0.353 0.000 3.411 118 V HA 0.397 4.515 4.120 -0.003 0.000 0.287 118 V C -0.137 176.148 176.094 0.318 0.000 1.543 118 V CA 0.182 62.496 62.300 0.024 0.000 1.028 118 V CB -0.724 31.107 31.823 0.013 0.000 0.840 118 V HN 0.602 nan 8.190 nan 0.000 0.435 119 H N -0.247 118.931 119.070 0.180 0.000 3.085 119 H HA 0.591 5.145 4.556 -0.003 0.000 0.356 119 H C -2.182 173.290 175.328 0.240 0.000 1.178 119 H CA -0.951 55.260 56.048 0.272 0.000 1.214 119 H CB 1.854 31.685 29.762 0.115 0.000 1.881 119 H HN 0.107 nan 8.280 nan 0.000 0.538 120 F N 4.590 124.217 119.950 -0.537 0.000 2.361 120 F HA 0.255 4.781 4.527 -0.003 0.000 0.364 120 F C 0.498 175.750 175.800 -0.913 0.000 1.120 120 F CA -0.405 57.203 58.000 -0.654 0.000 1.102 120 F CB 1.003 39.389 39.000 -1.023 0.000 1.183 120 F HN 0.800 nan 8.300 nan 0.000 0.476 121 D N 3.564 123.449 120.400 -0.857 0.000 2.162 121 D HA 0.349 4.987 4.640 -0.003 0.000 0.205 121 D C 0.005 176.222 176.300 -0.139 0.000 0.964 121 D CA 1.362 55.116 54.000 -0.410 0.000 0.847 121 D CB 0.430 41.114 40.800 -0.192 0.000 0.988 121 D HN 0.615 nan 8.370 nan 0.000 0.480 122 A N -1.343 121.314 122.820 -0.270 0.000 2.456 122 A HA 0.549 4.868 4.320 -0.003 0.000 0.294 122 A C -1.452 176.106 177.584 -0.042 0.000 1.057 122 A CA -0.235 51.796 52.037 -0.010 0.000 0.623 122 A CB 0.478 19.473 19.000 -0.009 0.000 1.338 122 A HN 0.200 nan 8.150 nan 0.000 0.464 123 S N -0.635 115.135 115.700 0.117 0.000 2.536 123 S HA 0.888 5.356 4.470 -0.003 0.000 0.287 123 S C -0.271 174.379 174.600 0.083 0.000 1.101 123 S CA 0.020 58.291 58.200 0.119 0.000 0.950 123 S CB 1.070 64.400 63.200 0.216 0.000 1.056 123 S HN 2.317 nan 8.310 nan 0.000 0.481 124 V N 0.000 119.969 119.914 0.092 0.000 2.409 124 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 124 V CA 0.000 62.358 62.300 0.096 0.000 1.235 124 V CB 0.000 31.858 31.823 0.058 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556