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 1b6v_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKNGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc GGKPYVPVHF 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 0.017 0.000 0.988 1 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 3.068 123.279 120.200 0.019 0.000 2.324 2 E HA 0.099 4.453 4.350 0.007 0.000 0.271 2 E C -0.385 176.232 176.600 0.030 0.000 1.028 2 E CA 0.103 56.518 56.400 0.025 0.000 0.890 2 E CB 0.795 30.510 29.700 0.024 0.000 1.004 2 E HN 0.347 nan 8.360 nan 0.000 0.431 3 T N 1.168 115.743 114.554 0.035 0.000 2.824 3 T HA 0.435 4.789 4.350 0.007 0.000 0.277 3 T C 1.232 175.963 174.700 0.053 0.000 0.975 3 T CA -0.201 61.921 62.100 0.038 0.000 0.966 3 T CB 1.494 70.382 68.868 0.034 0.000 1.054 3 T HN 0.487 nan 8.240 nan 0.000 0.533 4 A N 0.528 123.379 122.820 0.053 0.000 1.933 4 A HA 0.179 4.503 4.320 0.007 0.000 0.218 4 A C 2.589 180.236 177.584 0.104 0.000 1.175 4 A CA 1.828 53.910 52.037 0.074 0.000 0.628 4 A CB -1.542 17.491 19.000 0.055 0.000 0.814 4 A HN 1.188 nan 8.150 nan 0.000 0.444 5 A N -0.254 122.607 122.820 0.069 0.000 1.897 5 A HA 0.245 4.569 4.320 0.007 0.000 0.215 5 A C 2.499 180.162 177.584 0.133 0.000 1.181 5 A CA 1.842 53.922 52.037 0.072 0.000 0.620 5 A CB -0.984 18.026 19.000 0.017 0.000 0.821 5 A HN 1.022 nan 8.150 nan 0.000 0.443 6 A N -0.100 122.778 122.820 0.097 0.000 1.933 6 A HA -0.160 4.164 4.320 0.007 0.000 0.218 6 A C 2.120 179.768 177.584 0.107 0.000 1.175 6 A CA 1.990 54.082 52.037 0.092 0.000 0.628 6 A CB -0.444 18.591 19.000 0.058 0.000 0.814 6 A HN 0.564 nan 8.150 nan 0.000 0.444 7 K N -1.367 119.098 120.400 0.109 0.000 2.057 7 K HA -0.172 4.152 4.320 0.007 0.000 0.207 7 K C 1.798 178.479 176.600 0.135 0.000 1.049 7 K CA 1.694 58.037 56.287 0.094 0.000 0.931 7 K CB -0.357 32.197 32.500 0.090 0.000 0.714 7 K HN 0.404 nan 8.250 nan 0.000 0.440 8 F N 2.274 122.270 119.950 0.076 0.000 2.171 8 F HA -0.157 4.372 4.527 0.004 0.000 0.300 8 F C 1.692 177.561 175.800 0.115 0.000 1.090 8 F CA 1.743 59.836 58.000 0.156 0.000 1.293 8 F CB -0.013 39.077 39.000 0.150 0.000 1.013 8 F HN 0.148 nan 8.300 nan 0.000 0.486 9 E N 0.076 120.460 120.200 0.307 0.000 2.051 9 E HA -0.261 4.093 4.350 0.007 0.000 0.192 9 E C 2.324 178.931 176.600 0.013 0.000 0.991 9 E CA 1.288 57.789 56.400 0.169 0.000 0.799 9 E CB -0.389 29.414 29.700 0.172 0.000 0.748 9 E HN 0.408 nan 8.360 nan 0.000 0.449 10 R N 1.108 121.608 120.500 0.000 0.000 2.091 10 R HA -0.190 4.154 4.340 0.007 0.000 0.238 10 R C 2.139 178.361 176.300 -0.131 0.000 1.136 10 R CA 1.650 57.727 56.100 -0.037 0.000 0.959 10 R CB 0.030 30.314 30.300 -0.027 0.000 0.856 10 R HN 0.222 nan 8.270 nan 0.000 0.437 11 Q N -1.493 118.121 119.800 -0.310 0.000 2.245 11 Q HA -0.078 4.266 4.340 0.007 0.000 0.201 11 Q C 0.913 176.218 176.000 -1.158 0.000 0.955 11 Q CA 0.868 56.254 55.803 -0.695 0.000 0.870 11 Q CB 0.412 28.632 28.738 -0.865 0.000 0.945 11 Q HN 0.622 nan 8.270 nan 0.000 0.461 12 H N -2.127 116.617 119.070 -0.543 0.000 3.440 12 H HA 0.245 4.806 4.556 0.008 0.000 0.259 12 H C 0.070 175.222 175.328 -0.293 0.000 1.120 12 H CA -0.043 55.606 56.048 -0.665 0.000 1.191 12 H CB 0.943 30.090 29.762 -1.025 0.000 1.537 12 H HN 0.084 nan 8.280 nan 0.000 0.547 13 M N 1.714 121.292 119.600 -0.037 0.000 2.129 13 M HA 0.202 4.687 4.480 0.007 0.000 0.348 13 M C -0.478 175.862 176.300 0.067 0.000 1.116 13 M CA -0.200 55.128 55.300 0.046 0.000 1.022 13 M CB 1.454 34.107 32.600 0.089 0.000 1.599 13 M HN -0.032 nan 8.290 nan 0.000 0.449 14 D N 1.913 122.315 120.400 0.003 0.000 2.468 14 D HA 0.181 4.825 4.640 0.007 0.000 0.272 14 D C 0.483 176.798 176.300 0.026 0.000 1.221 14 D CA -0.085 53.907 54.000 -0.014 0.000 0.860 14 D CB 0.794 41.551 40.800 -0.071 0.000 1.190 14 D HN 0.564 nan 8.370 nan 0.000 0.509 15 S N 0.504 116.234 115.700 0.050 0.000 2.701 15 S HA -0.027 4.447 4.470 0.007 0.000 0.220 15 S C 1.606 176.246 174.600 0.067 0.000 0.954 15 S CA 0.514 58.753 58.200 0.066 0.000 0.936 15 S CB 0.004 63.239 63.200 0.058 0.000 0.777 15 S HN 0.264 nan 8.310 nan 0.000 0.518 16 S N 1.886 117.629 115.700 0.072 0.000 2.371 16 S HA 0.037 4.511 4.470 0.007 0.000 0.219 16 S C 1.167 175.809 174.600 0.071 0.000 1.040 16 S CA 0.692 58.928 58.200 0.059 0.000 0.958 16 S CB -1.087 62.140 63.200 0.046 0.000 0.860 16 S HN 0.727 nan 8.310 nan 0.000 0.487 17 T N -0.146 114.478 114.554 0.118 0.000 2.912 17 T HA 0.609 4.963 4.350 0.007 0.000 0.280 17 T C 0.932 175.689 174.700 0.095 0.000 0.989 17 T CA -0.026 62.124 62.100 0.085 0.000 0.995 17 T CB 1.596 70.510 68.868 0.076 0.000 1.077 17 T HN 0.432 nan 8.240 nan 0.000 0.531 18 S N -0.282 115.396 115.700 -0.038 0.000 2.524 18 S HA 0.550 5.024 4.470 0.007 0.000 0.222 18 S C 0.566 174.990 174.600 -0.293 0.000 1.040 18 S CA -0.005 58.159 58.200 -0.061 0.000 0.915 18 S CB -0.061 63.113 63.200 -0.042 0.000 0.831 18 S HN 1.289 nan 8.310 nan 0.000 0.492 19 A N 0.449 123.013 122.820 -0.427 0.000 2.475 19 A HA 0.872 5.196 4.320 0.007 0.000 0.301 19 A C -0.134 177.039 177.584 -0.686 0.000 1.059 19 A CA -0.359 51.343 52.037 -0.559 0.000 0.710 19 A CB 1.336 20.165 19.000 -0.285 0.000 1.288 19 A HN 0.845 nan 8.150 nan 0.000 0.408 20 A N 1.890 124.239 122.820 -0.784 0.000 3.197 20 A HA 0.531 4.855 4.320 0.007 0.000 0.263 20 A C 0.844 178.205 177.584 -0.371 0.000 1.524 20 A CA 0.264 51.806 52.037 -0.824 0.000 1.176 20 A CB -1.401 17.018 19.000 -0.969 0.000 1.096 20 A HN 1.340 nan 8.150 nan 0.000 0.655 21 S N 0.056 115.614 115.700 -0.236 0.000 2.587 21 S HA 0.411 4.885 4.470 0.007 0.000 0.260 21 S C 0.546 175.123 174.600 -0.038 0.000 1.353 21 S CA 0.268 58.401 58.200 -0.111 0.000 0.995 21 S CB 0.339 63.489 63.200 -0.085 0.000 0.912 21 S HN 1.969 nan 8.310 nan 0.000 0.568 22 S N 0.031 115.726 115.700 -0.008 0.000 2.964 22 S HA -0.137 4.337 4.470 0.007 0.000 0.829 22 S C 0.761 175.393 174.600 0.054 0.000 0.843 22 S CA 0.219 58.435 58.200 0.027 0.000 1.458 22 S CB -1.558 61.669 63.200 0.045 0.000 1.044 22 S HN 1.932 nan 8.310 nan 0.000 0.490 23 S N 3.263 118.991 115.700 0.046 0.000 2.584 23 S HA -0.061 4.413 4.470 0.007 0.000 0.240 23 S C 1.052 175.705 174.600 0.089 0.000 0.975 23 S CA 1.106 59.344 58.200 0.063 0.000 0.949 23 S CB -0.359 62.869 63.200 0.046 0.000 0.761 23 S HN 0.754 nan 8.310 nan 0.000 0.536 24 N N 0.074 118.825 118.700 0.085 0.000 2.230 24 N HA 0.210 4.954 4.740 0.007 0.000 0.202 24 N C 0.778 176.336 175.510 0.079 0.000 1.119 24 N CA -0.301 52.794 53.050 0.076 0.000 0.851 24 N CB -0.284 38.229 38.487 0.043 0.000 0.990 24 N HN 0.534 nan 8.380 nan 0.000 0.497 25 Y N 0.057 120.345 120.300 -0.020 0.000 2.128 25 Y HA -0.295 4.260 4.550 0.008 0.000 0.284 25 Y C 2.081 177.931 175.900 -0.083 0.000 1.154 25 Y CA 1.708 59.771 58.100 -0.062 0.000 1.149 25 Y CB -0.490 37.931 38.460 -0.065 0.000 0.976 25 Y HN 0.116 nan 8.280 nan 0.000 0.505 26 c N 0.918 119.588 118.600 0.117 0.000 2.429 26 c HA -0.190 4.384 4.570 0.007 0.000 0.277 26 c C 2.559 176.612 174.090 -0.062 0.000 1.262 26 c CA 1.384 57.726 56.329 0.021 0.000 1.733 26 c CB -1.384 41.230 42.510 0.173 0.000 2.010 26 c HN 0.644 nan 8.230 nan 0.000 0.483 27 N N 0.595 119.335 118.700 0.068 0.000 2.069 27 N HA -0.148 4.596 4.740 0.007 0.000 0.191 27 N C 1.831 177.332 175.510 -0.014 0.000 1.031 27 N CA 1.423 54.541 53.050 0.113 0.000 0.852 27 N CB -0.530 38.019 38.487 0.103 0.000 1.018 27 N HN 0.653 nan 8.380 nan 0.000 0.423 28 Q N -0.459 119.280 119.800 -0.102 0.000 2.016 28 Q HA -0.003 4.341 4.340 0.007 0.000 0.200 28 Q C 1.989 177.841 176.000 -0.246 0.000 0.978 28 Q CA 0.989 56.697 55.803 -0.158 0.000 0.833 28 Q CB -0.049 28.578 28.738 -0.185 0.000 0.895 28 Q HN 0.283 nan 8.270 nan 0.000 0.427 29 M N -0.154 119.173 119.600 -0.456 0.000 2.117 29 M HA -0.118 4.367 4.480 0.007 0.000 0.262 29 M C 2.102 178.257 176.300 -0.241 0.000 1.065 29 M CA 1.337 56.303 55.300 -0.557 0.000 1.114 29 M CB -0.708 31.135 32.600 -1.262 0.000 1.361 29 M HN 0.302 nan 8.290 nan 0.000 0.408 30 M N -0.231 119.263 119.600 -0.176 0.000 2.149 30 M HA -0.201 4.283 4.480 0.007 0.000 0.261 30 M C 2.071 178.338 176.300 -0.056 0.000 1.064 30 M CA 1.529 56.753 55.300 -0.128 0.000 1.102 30 M CB -1.248 31.103 32.600 -0.415 0.000 1.369 30 M HN 0.287 nan 8.290 nan 0.000 0.408 31 K N 0.276 120.650 120.400 -0.044 0.000 2.044 31 K HA -0.101 4.223 4.320 0.007 0.000 0.204 31 K C 2.167 178.748 176.600 -0.032 0.000 1.049 31 K CA 1.695 57.977 56.287 -0.009 0.000 0.945 31 K CB -0.010 32.489 32.500 -0.001 0.000 0.724 31 K HN 0.313 nan 8.250 nan 0.000 0.440 32 S N 0.490 116.148 115.700 -0.070 0.000 2.399 32 S HA -0.076 4.398 4.470 0.007 0.000 0.231 32 S C 1.662 176.230 174.600 -0.054 0.000 1.022 32 S CA 0.552 58.709 58.200 -0.071 0.000 0.983 32 S CB -0.226 62.906 63.200 -0.115 0.000 0.803 32 S HN 0.251 nan 8.310 nan 0.000 0.480 33 R N 1.574 122.046 120.500 -0.047 0.000 2.313 33 R HA 0.264 4.609 4.340 0.007 0.000 0.199 33 R C 0.215 176.499 176.300 -0.026 0.000 0.958 33 R CA 0.254 56.341 56.100 -0.022 0.000 1.047 33 R CB -1.673 28.648 30.300 0.036 0.000 0.955 33 R HN 0.705 nan 8.270 nan 0.000 0.481 34 N N 0.312 119.001 118.700 -0.018 0.000 2.780 34 N HA -0.161 4.583 4.740 0.007 0.000 0.248 34 N C -0.029 175.478 175.510 -0.005 0.000 1.102 34 N CA 0.030 53.078 53.050 -0.004 0.000 0.697 34 N CB -0.921 37.563 38.487 -0.006 0.000 1.028 34 N HN 0.172 nan 8.380 nan 0.000 0.554 35 L N -0.514 120.702 121.223 -0.011 0.000 2.607 35 L HA 0.125 4.469 4.340 0.007 0.000 0.228 35 L C 1.779 178.676 176.870 0.045 0.000 1.123 35 L CA 1.003 55.831 54.840 -0.021 0.000 0.890 35 L CB 0.203 42.210 42.059 -0.086 0.000 1.103 35 L HN 0.346 nan 8.230 nan 0.000 0.468 36 T N -4.942 109.665 114.554 0.089 0.000 3.058 36 T HA 0.063 4.417 4.350 0.007 0.000 0.278 36 T C 1.456 176.288 174.700 0.221 0.000 0.974 36 T CA -0.301 61.905 62.100 0.176 0.000 0.893 36 T CB 0.195 69.191 68.868 0.212 0.000 1.138 36 T HN 0.258 nan 8.240 nan 0.000 0.529 37 K N 2.291 122.778 120.400 0.145 0.000 2.148 37 K HA -0.070 4.254 4.320 0.007 0.000 0.204 37 K C 1.252 177.984 176.600 0.221 0.000 1.050 37 K CA 1.883 58.267 56.287 0.163 0.000 0.942 37 K CB -0.218 32.332 32.500 0.083 0.000 0.724 37 K HN 0.434 nan 8.250 nan 0.000 0.446 38 D N 0.097 120.557 120.400 0.100 0.000 2.469 38 D HA 0.060 4.705 4.640 0.007 0.000 0.213 38 D C 0.160 176.243 176.300 -0.362 0.000 1.135 38 D CA -0.370 53.612 54.000 -0.030 0.000 0.834 38 D CB 0.231 41.013 40.800 -0.031 0.000 1.009 38 D HN 0.450 nan 8.370 nan 0.000 0.507 39 R N -1.973 118.306 120.500 -0.368 0.000 3.139 39 R HA 0.322 4.666 4.340 0.007 0.000 0.287 39 R C -1.861 174.386 176.300 -0.088 0.000 0.978 39 R CA -0.852 54.935 56.100 -0.522 0.000 0.837 39 R CB -0.206 29.917 30.300 -0.294 0.000 1.330 39 R HN -0.068 nan 8.270 nan 0.000 0.527 40 c N 1.758 120.357 118.600 -0.001 0.000 2.281 40 c HA 0.351 4.925 4.570 0.007 0.000 0.336 40 c C 0.438 174.609 174.090 0.135 0.000 1.217 40 c CA -0.374 56.046 56.329 0.150 0.000 1.730 40 c CB 0.051 42.628 42.510 0.112 0.000 2.338 40 c HN 0.632 nan 8.230 nan 0.000 0.521 41 K N 5.408 125.914 120.400 0.177 0.000 2.447 41 K HA 0.058 4.383 4.320 0.007 0.000 0.281 41 K C -1.091 175.649 176.600 0.234 0.000 1.031 41 K CA -0.704 55.658 56.287 0.123 0.000 1.019 41 K CB 0.891 33.416 32.500 0.043 0.000 0.918 41 K HN 0.433 nan 8.250 nan 0.000 0.476 42 P HA -0.067 nan 4.420 nan 0.000 0.220 42 P C -0.304 177.119 177.300 0.205 0.000 1.152 42 P CA 0.637 63.831 63.100 0.157 0.000 0.812 42 P CB 0.365 32.111 31.700 0.077 0.000 0.792 43 V N -0.603 119.395 119.914 0.139 0.000 3.012 43 V HA 0.532 4.656 4.120 0.007 0.000 0.307 43 V C -0.953 175.138 176.094 -0.006 0.000 1.166 43 V CA -0.635 61.721 62.300 0.092 0.000 0.974 43 V CB 2.025 33.891 31.823 0.072 0.000 1.040 43 V HN 0.007 nan 8.190 nan 0.000 0.428 44 N N 0.398 119.048 118.700 -0.083 0.000 2.555 44 N HA 0.588 5.332 4.740 0.007 0.000 0.265 44 N C -1.384 173.938 175.510 -0.313 0.000 1.135 44 N CA -0.260 52.641 53.050 -0.250 0.000 0.925 44 N CB 2.404 40.636 38.487 -0.426 0.000 1.662 44 N HN 0.695 nan 8.380 nan 0.000 0.489 45 T N 2.297 116.573 114.554 -0.463 0.000 2.829 45 T HA 0.562 4.916 4.350 0.007 0.000 0.280 45 T C -1.073 173.245 174.700 -0.635 0.000 0.999 45 T CA -0.169 61.638 62.100 -0.489 0.000 0.983 45 T CB 0.289 68.724 68.868 -0.722 0.000 0.968 45 T HN 0.244 nan 8.240 nan 0.000 0.446 46 F N 1.505 121.309 119.950 -0.243 0.000 2.480 46 F HA 0.598 5.128 4.527 0.005 0.000 0.329 46 F C -0.006 175.586 175.800 -0.346 0.000 1.091 46 F CA -0.981 56.854 58.000 -0.274 0.000 0.972 46 F CB 1.571 40.472 39.000 -0.166 0.000 1.150 46 F HN 0.172 nan 8.300 nan 0.000 0.467 47 V N 3.093 122.920 119.914 -0.145 0.000 2.370 47 V HA 0.233 4.357 4.120 0.007 0.000 0.283 47 V C -0.183 175.790 176.094 -0.201 0.000 1.023 47 V CA -0.826 61.413 62.300 -0.101 0.000 0.857 47 V CB 0.998 32.846 31.823 0.040 0.000 0.985 47 V HN 0.650 nan 8.190 nan 0.000 0.443 48 H N 4.552 123.657 119.070 0.059 0.000 2.588 48 H HA 0.483 5.044 4.556 0.008 0.000 0.223 48 H C -0.354 174.995 175.328 0.036 0.000 1.804 48 H CA -0.201 55.867 56.048 0.033 0.000 1.269 48 H CB 0.427 30.177 29.762 -0.021 0.000 1.670 48 H HN 0.650 nan 8.280 nan 0.000 0.539 49 E N 0.794 121.054 120.200 0.101 0.000 2.446 49 E HA 0.195 4.549 4.350 0.007 0.000 0.276 49 E C -0.143 176.504 176.600 0.078 0.000 0.969 49 E CA -0.791 55.662 56.400 0.088 0.000 0.800 49 E CB 1.850 31.602 29.700 0.087 0.000 1.341 49 E HN 0.386 nan 8.360 nan 0.000 0.460 50 S N 0.379 116.119 115.700 0.066 0.000 2.593 50 S HA 0.110 4.584 4.470 0.007 0.000 0.269 50 S C 1.238 175.879 174.600 0.068 0.000 1.334 50 S CA -0.632 57.604 58.200 0.059 0.000 1.015 50 S CB 0.556 63.783 63.200 0.045 0.000 0.912 50 S HN 0.450 nan 8.310 nan 0.000 0.541 51 L N 1.633 122.896 121.223 0.067 0.000 2.042 51 L HA -0.071 4.273 4.340 0.007 0.000 0.210 51 L C 2.878 179.780 176.870 0.053 0.000 1.076 51 L CA 2.374 57.260 54.840 0.075 0.000 0.749 51 L CB -2.248 39.850 42.059 0.066 0.000 0.893 51 L HN 1.010 nan 8.230 nan 0.000 0.432 52 A N -0.594 122.249 122.820 0.039 0.000 1.902 52 A HA -0.224 4.100 4.320 0.007 0.000 0.217 52 A C 1.967 179.565 177.584 0.023 0.000 1.181 52 A CA 1.895 53.946 52.037 0.025 0.000 0.623 52 A CB -0.500 18.513 19.000 0.021 0.000 0.818 52 A HN 0.393 nan 8.150 nan 0.000 0.443 53 D N -0.544 119.877 120.400 0.035 0.000 2.144 53 D HA -0.067 4.577 4.640 0.007 0.000 0.200 53 D C 1.993 178.317 176.300 0.040 0.000 0.978 53 D CA 1.286 55.307 54.000 0.036 0.000 0.833 53 D CB -0.230 40.597 40.800 0.044 0.000 0.961 53 D HN 0.230 nan 8.370 nan 0.000 0.470 54 V N 0.559 120.508 119.914 0.059 0.000 2.548 54 V HA -0.131 3.994 4.120 0.007 0.000 0.249 54 V C 2.313 178.407 176.094 0.000 0.000 1.055 54 V CA 1.121 63.465 62.300 0.073 0.000 1.065 54 V CB -0.261 31.660 31.823 0.163 0.000 0.681 54 V HN 0.122 nan 8.190 nan 0.000 0.462 55 K N 0.352 120.742 120.400 -0.016 0.000 2.097 55 K HA -0.104 4.220 4.320 0.007 0.000 0.206 55 K C 2.205 178.756 176.600 -0.080 0.000 1.049 55 K CA 1.354 57.599 56.287 -0.071 0.000 0.933 55 K CB -0.315 32.160 32.500 -0.042 0.000 0.717 55 K HN 0.462 nan 8.250 nan 0.000 0.442 56 A N 0.709 123.504 122.820 -0.041 0.000 2.125 56 A HA -0.091 4.234 4.320 0.007 0.000 0.219 56 A C 2.058 179.608 177.584 -0.056 0.000 1.156 56 A CA 1.023 53.036 52.037 -0.039 0.000 0.671 56 A CB -0.369 18.625 19.000 -0.010 0.000 0.794 56 A HN 0.103 nan 8.150 nan 0.000 0.459 57 V N -1.073 118.806 119.914 -0.058 0.000 2.594 57 V HA -0.279 3.845 4.120 0.007 0.000 0.253 57 V C 2.237 178.238 176.094 -0.156 0.000 1.069 57 V CA 1.762 64.035 62.300 -0.046 0.000 1.082 57 V CB -1.000 30.818 31.823 -0.009 0.000 0.680 57 V HN 0.712 nan 8.190 nan 0.000 0.469 58 c N 0.735 119.154 118.600 -0.301 0.000 2.485 58 c HA -0.003 4.571 4.570 0.007 0.000 0.283 58 c C 2.412 176.108 174.090 -0.657 0.000 1.478 58 c CA 1.010 56.935 56.329 -0.673 0.000 1.741 58 c CB -1.647 40.557 42.510 -0.509 0.000 1.675 58 c HN 0.727 nan 8.230 nan 0.000 0.573 59 S N -1.689 113.838 115.700 -0.289 0.000 2.650 59 S HA 0.223 4.697 4.470 0.007 0.000 0.240 59 S C 0.387 174.973 174.600 -0.023 0.000 1.007 59 S CA -0.368 57.752 58.200 -0.134 0.000 0.984 59 S CB 0.068 63.230 63.200 -0.063 0.000 0.910 59 S HN 0.692 nan 8.310 nan 0.000 0.509 60 Q N 1.356 121.168 119.800 0.020 0.000 3.065 60 Q HA 0.405 4.749 4.340 0.007 0.000 0.207 60 Q C -0.392 175.733 176.000 0.208 0.000 1.165 60 Q CA -0.739 55.128 55.803 0.107 0.000 0.371 60 Q CB 0.258 29.046 28.738 0.084 0.000 5.665 60 Q HN 0.243 nan 8.270 nan 0.000 0.313 61 K N 2.120 122.622 120.400 0.171 0.000 2.316 61 K HA 0.062 4.386 4.320 0.007 0.000 0.289 61 K C -0.678 175.974 176.600 0.088 0.000 1.070 61 K CA -0.010 56.346 56.287 0.116 0.000 0.928 61 K CB 0.478 33.001 32.500 0.037 0.000 1.039 61 K HN 0.129 nan 8.250 nan 0.000 0.480 62 K N 4.090 124.493 120.400 0.004 0.000 2.339 62 K HA 0.120 4.444 4.320 0.007 0.000 0.286 62 K C -0.498 175.967 176.600 -0.225 0.000 1.050 62 K CA -0.208 55.891 56.287 -0.313 0.000 0.956 62 K CB 0.708 33.069 32.500 -0.231 0.000 0.990 62 K HN 0.509 nan 8.250 nan 0.000 0.475 63 V N -0.154 119.592 119.914 -0.281 0.000 3.159 63 V HA 0.486 4.610 4.120 0.007 0.000 0.308 63 V C -0.199 175.794 176.094 -0.169 0.000 1.190 63 V CA -1.085 61.113 62.300 -0.171 0.000 1.037 63 V CB 1.395 33.143 31.823 -0.126 0.000 1.060 63 V HN 0.798 nan 8.190 nan 0.000 0.437 64 T N -0.315 114.172 114.554 -0.112 0.000 2.919 64 T HA 0.452 4.806 4.350 0.007 0.000 0.302 64 T C 0.386 175.039 174.700 -0.078 0.000 1.031 64 T CA -0.276 61.770 62.100 -0.088 0.000 1.127 64 T CB 0.350 69.182 68.868 -0.061 0.000 0.952 64 T HN 1.005 nan 8.240 nan 0.000 0.540 65 c N 2.810 121.374 118.600 -0.060 0.000 2.480 65 c HA 0.332 4.906 4.570 0.007 0.000 0.358 65 c C 2.082 176.161 174.090 -0.018 0.000 1.309 65 c CA -0.803 55.506 56.329 -0.033 0.000 2.465 65 c CB 0.357 42.867 42.510 -0.000 0.000 2.379 65 c HN 0.972 nan 8.230 nan 0.000 0.642 66 K N 2.017 122.418 120.400 0.001 0.000 2.152 66 K HA -0.119 4.205 4.320 0.007 0.000 0.206 66 K C 1.599 178.205 176.600 0.009 0.000 1.048 66 K CA 1.634 57.925 56.287 0.008 0.000 0.933 66 K CB -0.342 32.173 32.500 0.026 0.000 0.721 66 K HN 0.768 nan 8.250 nan 0.000 0.447 67 N N -1.078 117.630 118.700 0.013 0.000 2.461 67 N HA 0.035 4.779 4.740 0.007 0.000 0.188 67 N C 0.964 176.469 175.510 -0.007 0.000 1.134 67 N CA 0.956 54.007 53.050 0.002 0.000 0.878 67 N CB 0.474 38.959 38.487 -0.004 0.000 0.972 67 N HN 0.187 nan 8.380 nan 0.000 0.456 68 G N -1.281 107.512 108.800 -0.012 0.000 2.213 68 G HA2 -0.253 3.711 3.960 0.007 0.000 0.226 68 G HA3 -0.253 3.711 3.960 0.007 0.000 0.226 68 G C -0.066 174.821 174.900 -0.022 0.000 0.992 68 G CA -0.053 45.036 45.100 -0.018 0.000 0.632 68 G HN 0.369 nan 8.290 nan 0.000 0.511 69 Q N 0.264 120.052 119.800 -0.021 0.000 2.535 69 Q HA 0.447 4.791 4.340 0.007 0.000 0.228 69 Q C 1.399 177.376 176.000 -0.039 0.000 1.062 69 Q CA 1.152 56.941 55.803 -0.023 0.000 0.967 69 Q CB 0.670 29.398 28.738 -0.015 0.000 1.273 69 Q HN 0.621 nan 8.270 nan 0.000 0.554 70 T N -2.664 111.863 114.554 -0.044 0.000 3.200 70 T HA 0.065 4.419 4.350 0.007 0.000 0.284 70 T C 0.414 175.045 174.700 -0.114 0.000 1.009 70 T CA -0.459 61.593 62.100 -0.079 0.000 0.907 70 T CB -0.141 68.688 68.868 -0.065 0.000 1.120 70 T HN 0.521 nan 8.240 nan 0.000 0.534 71 N N 0.718 119.379 118.700 -0.065 0.000 2.378 71 N HA 0.165 4.910 4.740 0.007 0.000 0.243 71 N C -0.396 175.065 175.510 -0.082 0.000 1.137 71 N CA -0.426 52.612 53.050 -0.019 0.000 0.862 71 N CB -0.753 37.793 38.487 0.099 0.000 1.116 71 N HN 0.300 nan 8.380 nan 0.000 0.499 72 c N 0.435 118.876 118.600 -0.265 0.000 2.397 72 c HA 0.609 5.184 4.570 0.007 0.000 0.343 72 c C -0.703 173.050 174.090 -0.560 0.000 1.188 72 c CA -0.450 55.741 56.329 -0.231 0.000 1.992 72 c CB 0.057 42.484 42.510 -0.138 0.000 2.358 72 c HN 0.426 nan 8.230 nan 0.000 0.518 73 Y N 0.583 120.844 120.300 -0.065 0.000 2.492 73 Y HA 0.512 5.065 4.550 0.006 0.000 0.346 73 Y C -0.038 175.821 175.900 -0.069 0.000 0.997 73 Y CA -0.524 57.546 58.100 -0.051 0.000 1.025 73 Y CB 1.169 39.606 38.460 -0.037 0.000 1.263 73 Y HN 0.591 nan 8.280 nan 0.000 0.454 74 Q N 1.832 121.678 119.800 0.077 0.000 2.282 74 Q HA 0.508 4.852 4.340 0.007 0.000 0.260 74 Q C -0.616 175.435 176.000 0.085 0.000 0.964 74 Q CA -0.869 54.954 55.803 0.033 0.000 0.880 74 Q CB 1.340 30.061 28.738 -0.028 0.000 1.286 74 Q HN 0.828 nan 8.270 nan 0.000 0.445 75 S N 2.967 118.733 115.700 0.109 0.000 2.562 75 S HA 0.089 4.563 4.470 0.007 0.000 0.281 75 S C 0.850 175.572 174.600 0.203 0.000 1.333 75 S CA -0.501 57.780 58.200 0.135 0.000 1.052 75 S CB 1.342 64.615 63.200 0.122 0.000 0.884 75 S HN 0.779 nan 8.310 nan 0.000 0.506 76 K N 1.224 121.711 120.400 0.144 0.000 2.044 76 K HA -0.112 4.213 4.320 0.007 0.000 0.210 76 K C 1.132 177.867 176.600 0.226 0.000 1.049 76 K CA 1.708 58.081 56.287 0.143 0.000 0.927 76 K CB -0.321 32.231 32.500 0.087 0.000 0.713 76 K HN 0.898 nan 8.250 nan 0.000 0.443 77 S N -0.723 115.060 115.700 0.138 0.000 2.715 77 S HA 0.287 4.761 4.470 0.007 0.000 0.307 77 S C -0.073 174.385 174.600 -0.236 0.000 1.119 77 S CA -0.908 57.295 58.200 0.004 0.000 0.937 77 S CB 1.554 64.751 63.200 -0.005 0.000 1.150 77 S HN 0.251 nan 8.310 nan 0.000 0.521 78 T N -0.520 113.769 114.554 -0.441 0.000 2.813 78 T HA 0.546 4.901 4.350 0.007 0.000 0.297 78 T C 0.006 174.625 174.700 -0.134 0.000 1.036 78 T CA -0.474 61.383 62.100 -0.404 0.000 1.044 78 T CB -0.189 68.490 68.868 -0.314 0.000 0.993 78 T HN 0.675 nan 8.240 nan 0.000 0.535 79 M N 0.475 120.041 119.600 -0.057 0.000 2.593 79 M HA 0.435 4.919 4.480 0.007 0.000 0.290 79 M C -0.401 175.924 176.300 0.041 0.000 1.244 79 M CA -1.017 54.292 55.300 0.015 0.000 0.857 79 M CB 2.660 35.297 32.600 0.062 0.000 1.738 79 M HN 0.502 nan 8.290 nan 0.000 0.461 80 R N 1.973 122.512 120.500 0.065 0.000 2.370 80 R HA 0.508 4.853 4.340 0.007 0.000 0.309 80 R C -0.638 175.773 176.300 0.185 0.000 1.059 80 R CA 0.196 56.349 56.100 0.089 0.000 0.981 80 R CB -0.078 30.267 30.300 0.075 0.000 0.972 80 R HN 0.581 nan 8.270 nan 0.000 0.437 81 I N -2.205 118.467 120.570 0.170 0.000 3.042 81 I HA 0.637 4.811 4.170 0.007 0.000 0.310 81 I C -0.806 175.425 176.117 0.190 0.000 1.117 81 I CA -0.769 60.645 61.300 0.190 0.000 1.003 81 I CB 2.956 41.019 38.000 0.105 0.000 1.228 81 I HN 0.256 nan 8.210 nan 0.000 0.443 82 T N 1.687 116.360 114.554 0.198 0.000 2.841 82 T HA 0.373 4.727 4.350 0.007 0.000 0.285 82 T C -1.205 173.585 174.700 0.150 0.000 0.991 82 T CA -0.298 61.909 62.100 0.179 0.000 0.966 82 T CB 1.249 70.271 68.868 0.257 0.000 0.962 82 T HN 0.525 nan 8.240 nan 0.000 0.438 83 D N 1.633 122.097 120.400 0.107 0.000 2.232 83 D HA 0.436 5.080 4.640 0.007 0.000 0.242 83 D C -0.654 175.722 176.300 0.125 0.000 1.093 83 D CA -0.322 53.727 54.000 0.082 0.000 0.845 83 D CB 0.937 41.778 40.800 0.068 0.000 1.124 83 D HN 0.493 nan 8.370 nan 0.000 0.467 84 c N 3.763 122.428 118.600 0.108 0.000 2.301 84 c HA 0.534 5.109 4.570 0.007 0.000 0.323 84 c C 0.051 174.256 174.090 0.192 0.000 1.265 84 c CA -0.841 55.571 56.329 0.139 0.000 1.503 84 c CB -0.129 42.391 42.510 0.017 0.000 2.195 84 c HN 0.402 nan 8.230 nan 0.000 0.477 85 R N 1.932 122.603 120.500 0.286 0.000 2.513 85 R HA 0.456 4.800 4.340 0.007 0.000 0.301 85 R C -0.448 176.016 176.300 0.273 0.000 0.968 85 R CA -0.532 55.722 56.100 0.255 0.000 0.872 85 R CB 1.882 32.264 30.300 0.137 0.000 1.177 85 R HN 0.761 nan 8.270 nan 0.000 0.444 86 E N 2.148 122.440 120.200 0.154 0.000 2.413 86 E HA -0.017 4.337 4.350 0.007 0.000 0.263 86 E C -0.163 176.367 176.600 -0.117 0.000 1.015 86 E CA 0.027 56.285 56.400 -0.237 0.000 0.916 86 E CB 0.802 30.367 29.700 -0.225 0.000 0.947 86 E HN 0.584 nan 8.360 nan 0.000 0.440 87 T N 0.714 115.172 114.554 -0.160 0.000 2.874 87 T HA 0.315 4.669 4.350 0.007 0.000 0.281 87 T C 1.266 175.927 174.700 -0.064 0.000 0.994 87 T CA -0.366 61.692 62.100 -0.071 0.000 1.015 87 T CB 1.529 70.363 68.868 -0.056 0.000 1.028 87 T HN 0.507 nan 8.240 nan 0.000 0.523 88 G N 0.111 108.891 108.800 -0.033 0.000 2.498 88 G HA2 -0.122 3.842 3.960 0.007 0.000 0.219 88 G HA3 -0.122 3.842 3.960 0.007 0.000 0.219 88 G C 1.456 176.339 174.900 -0.030 0.000 1.119 88 G CA 0.740 45.825 45.100 -0.026 0.000 0.766 88 G HN 0.987 nan 8.290 nan 0.000 0.552 89 S N -0.598 115.080 115.700 -0.036 0.000 2.540 89 S HA 0.289 4.763 4.470 0.007 0.000 0.218 89 S C 1.047 175.619 174.600 -0.047 0.000 0.977 89 S CA 0.452 58.632 58.200 -0.033 0.000 0.918 89 S CB 0.071 63.256 63.200 -0.025 0.000 0.806 89 S HN 0.275 nan 8.310 nan 0.000 0.496 90 S N 1.723 117.377 115.700 -0.077 0.000 2.564 90 S HA 0.420 4.894 4.470 0.007 0.000 0.278 90 S C -0.485 174.082 174.600 -0.056 0.000 1.333 90 S CA -0.367 57.772 58.200 -0.102 0.000 1.048 90 S CB 0.563 63.634 63.200 -0.215 0.000 0.900 90 S HN 0.581 nan 8.310 nan 0.000 0.505 91 K N 3.678 124.061 120.400 -0.027 0.000 2.588 91 K HA 0.157 4.481 4.320 0.007 0.000 0.250 91 K C -1.643 174.993 176.600 0.060 0.000 0.972 91 K CA -0.739 55.560 56.287 0.020 0.000 0.821 91 K CB 0.958 33.464 32.500 0.011 0.000 1.249 91 K HN 0.756 nan 8.250 nan 0.000 0.442 92 Y N 5.892 126.177 120.300 -0.025 0.000 2.712 92 Y HA 0.034 4.586 4.550 0.005 0.000 0.333 92 Y C -1.325 174.571 175.900 -0.007 0.000 1.225 92 Y CA -0.615 57.479 58.100 -0.010 0.000 1.499 92 Y CB 0.861 39.320 38.460 -0.002 0.000 1.288 92 Y HN 0.553 nan 8.280 nan 0.000 0.575 93 P HA -0.033 nan 4.420 nan 0.000 0.245 93 P C -0.854 176.291 177.300 -0.258 0.000 1.212 93 P CA 0.669 63.275 63.100 -0.823 0.000 0.774 93 P CB 0.272 31.502 31.700 -0.784 0.000 0.999 94 N N 0.737 119.363 118.700 -0.124 0.000 2.918 94 N HA 0.118 4.862 4.740 0.007 0.000 0.247 94 N C -0.241 175.256 175.510 -0.022 0.000 1.117 94 N CA -0.186 52.831 53.050 -0.055 0.000 1.005 94 N CB 0.116 38.572 38.487 -0.053 0.000 1.297 94 N HN 0.094 nan 8.380 nan 0.000 0.513 95 c N 1.174 119.784 118.600 0.017 0.000 2.601 95 c HA 0.692 5.266 4.570 0.007 0.000 0.409 95 c C 1.015 175.044 174.090 -0.101 0.000 1.293 95 c CA -0.679 55.627 56.329 -0.039 0.000 2.101 95 c CB -0.255 42.329 42.510 0.124 0.000 2.639 95 c HN 0.656 nan 8.230 nan 0.000 0.592 96 A N 2.487 125.115 122.820 -0.320 0.000 2.422 96 A HA 0.821 5.145 4.320 0.007 0.000 0.302 96 A C -1.504 175.809 177.584 -0.453 0.000 1.041 96 A CA -0.380 51.530 52.037 -0.211 0.000 0.708 96 A CB 0.747 19.683 19.000 -0.107 0.000 1.257 96 A HN 0.792 nan 8.150 nan 0.000 0.414 97 Y N 0.365 120.688 120.300 0.038 0.000 2.536 97 Y HA 0.637 5.190 4.550 0.005 0.000 0.347 97 Y C 0.170 176.102 175.900 0.052 0.000 1.000 97 Y CA -0.787 57.343 58.100 0.050 0.000 1.051 97 Y CB 2.267 40.767 38.460 0.066 0.000 1.259 97 Y HN 0.689 nan 8.280 nan 0.000 0.468 98 K N 0.803 121.334 120.400 0.219 0.000 2.213 98 K HA 0.488 4.812 4.320 0.007 0.000 0.270 98 K C -1.117 175.585 176.600 0.170 0.000 1.002 98 K CA -0.293 56.082 56.287 0.146 0.000 0.868 98 K CB 0.942 33.501 32.500 0.097 0.000 1.093 98 K HN 0.656 nan 8.250 nan 0.000 0.454 99 T N 3.194 117.835 114.554 0.145 0.000 2.771 99 T HA 0.247 4.601 4.350 0.007 0.000 0.291 99 T C -0.609 174.143 174.700 0.087 0.000 0.954 99 T CA -0.300 61.885 62.100 0.142 0.000 1.045 99 T CB 1.172 70.127 68.868 0.145 0.000 0.917 99 T HN 0.551 nan 8.240 nan 0.000 0.484 100 T N 4.441 119.044 114.554 0.082 0.000 2.890 100 T HA 0.294 4.648 4.350 0.007 0.000 0.295 100 T C -0.575 174.144 174.700 0.031 0.000 0.993 100 T CA -0.655 61.475 62.100 0.049 0.000 0.979 100 T CB 1.300 70.203 68.868 0.057 0.000 0.967 100 T HN 0.423 nan 8.240 nan 0.000 0.441 101 Q N 1.802 121.599 119.800 -0.005 0.000 2.241 101 Q HA 0.784 5.129 4.340 0.007 0.000 0.254 101 Q C -0.600 175.395 176.000 -0.008 0.000 0.917 101 Q CA -0.462 55.324 55.803 -0.029 0.000 0.919 101 Q CB 2.114 30.797 28.738 -0.092 0.000 1.237 101 Q HN 0.840 nan 8.270 nan 0.000 0.434 102 A N 2.992 125.816 122.820 0.006 0.000 2.588 102 A HA 0.664 4.988 4.320 0.007 0.000 0.290 102 A C -1.445 176.148 177.584 0.016 0.000 1.136 102 A CA -0.847 51.199 52.037 0.014 0.000 0.681 102 A CB 1.389 20.408 19.000 0.032 0.000 1.282 102 A HN 0.753 nan 8.150 nan 0.000 0.421 103 N N 0.274 118.979 118.700 0.008 0.000 2.540 103 N HA 0.537 5.281 4.740 0.007 0.000 0.275 103 N C -1.231 174.268 175.510 -0.017 0.000 1.053 103 N CA -0.379 52.667 53.050 -0.007 0.000 0.876 103 N CB 1.630 40.102 38.487 -0.026 0.000 1.284 103 N HN 0.567 nan 8.380 nan 0.000 0.518 104 K N 0.322 120.718 120.400 -0.007 0.000 2.466 104 K HA 0.445 4.769 4.320 0.007 0.000 0.260 104 K C -0.983 175.600 176.600 -0.028 0.000 1.011 104 K CA -0.906 55.383 56.287 0.003 0.000 0.871 104 K CB 1.763 34.312 32.500 0.083 0.000 1.404 104 K HN 0.392 nan 8.250 nan 0.000 0.450 105 H N 1.405 120.501 119.070 0.044 0.000 2.582 105 H HA 0.229 4.789 4.556 0.006 0.000 0.345 105 H C -0.001 175.343 175.328 0.028 0.000 1.104 105 H CA -0.117 55.951 56.048 0.033 0.000 1.390 105 H CB 0.801 30.572 29.762 0.014 0.000 1.461 105 H HN 0.491 nan 8.280 nan 0.000 0.551 106 I N 0.511 121.160 120.570 0.132 0.000 2.607 106 I HA 0.511 4.685 4.170 0.007 0.000 0.305 106 I C -0.547 175.509 176.117 -0.102 0.000 0.995 106 I CA -0.847 60.462 61.300 0.015 0.000 1.148 106 I CB 1.594 39.668 38.000 0.124 0.000 1.323 106 I HN 0.334 nan 8.210 nan 0.000 0.461 107 I N 6.010 126.384 120.570 -0.326 0.000 2.436 107 I HA 0.536 4.710 4.170 0.007 0.000 0.289 107 I C -0.511 175.342 176.117 -0.440 0.000 1.010 107 I CA -0.926 60.208 61.300 -0.276 0.000 1.098 107 I CB 1.996 39.860 38.000 -0.227 0.000 1.266 107 I HN 0.590 nan 8.210 nan 0.000 0.434 108 V N 2.432 122.207 119.914 -0.232 0.000 2.962 108 V HA 0.923 5.047 4.120 0.007 0.000 0.313 108 V C -0.302 175.756 176.094 -0.061 0.000 1.099 108 V CA -0.763 61.415 62.300 -0.203 0.000 0.971 108 V CB 1.763 33.498 31.823 -0.147 0.000 1.028 108 V HN 0.767 nan 8.190 nan 0.000 0.430 109 A N 1.644 124.451 122.820 -0.022 0.000 2.301 109 A HA 0.803 5.127 4.320 0.007 0.000 0.312 109 A C -0.099 177.444 177.584 -0.068 0.000 1.182 109 A CA -0.335 51.727 52.037 0.042 0.000 0.826 109 A CB 0.580 19.666 19.000 0.143 0.000 1.134 109 A HN 1.176 nan 8.150 nan 0.000 0.501 110 c N 0.863 119.397 118.600 -0.111 0.000 2.562 110 c HA 1.021 5.595 4.570 0.007 0.000 0.332 110 c C 0.790 174.617 174.090 -0.437 0.000 1.201 110 c CA 0.194 56.247 56.329 -0.460 0.000 1.803 110 c CB 1.354 43.317 42.510 -0.912 0.000 2.328 110 c HN 1.310 nan 8.230 nan 0.000 0.500 111 G N -0.315 108.205 108.800 -0.466 0.000 2.523 111 G HA2 0.725 4.689 3.960 0.007 0.000 0.291 111 G HA3 0.725 4.689 3.960 0.007 0.000 0.291 111 G C -0.553 174.357 174.900 0.017 0.000 1.450 111 G CA 0.613 45.665 45.100 -0.080 0.000 0.790 111 G HN 1.949 nan 8.290 nan 0.000 0.496 112 G N -0.629 108.260 108.800 0.149 0.000 2.698 112 G HA2 0.356 4.320 3.960 0.007 0.000 0.225 112 G HA3 0.356 4.320 3.960 0.007 0.000 0.225 112 G C -0.323 174.674 174.900 0.161 0.000 1.345 112 G CA 0.370 45.538 45.100 0.114 0.000 0.871 112 G HN 1.558 nan 8.290 nan 0.000 0.540 113 K N 0.702 121.156 120.400 0.090 0.000 2.652 113 K HA 0.529 4.853 4.320 0.007 0.000 0.249 113 K C -2.022 174.605 176.600 0.044 0.000 0.986 113 K CA -1.217 55.114 56.287 0.072 0.000 0.867 113 K CB 1.371 33.897 32.500 0.043 0.000 1.201 113 K HN 0.704 nan 8.250 nan 0.000 0.450 114 P HA -0.055 nan 4.420 nan 0.000 0.268 114 P C -1.129 176.231 177.300 0.100 0.000 1.208 114 P CA -0.134 63.001 63.100 0.058 0.000 0.777 114 P CB 0.239 31.957 31.700 0.030 0.000 0.875 115 Y N 2.610 122.878 120.300 -0.053 0.000 2.584 115 Y HA 0.324 4.879 4.550 0.008 0.000 0.351 115 Y C 0.314 176.152 175.900 -0.103 0.000 1.030 115 Y CA -0.332 57.725 58.100 -0.073 0.000 1.332 115 Y CB -0.131 38.278 38.460 -0.085 0.000 1.148 115 Y HN 0.242 nan 8.280 nan 0.000 0.528 116 V N 4.040 123.800 119.914 -0.257 0.000 3.141 116 V HA 0.755 4.880 4.120 0.007 0.000 0.312 116 V C -2.904 172.936 176.094 -0.424 0.000 1.157 116 V CA -3.253 58.873 62.300 -0.291 0.000 1.041 116 V CB 1.918 33.639 31.823 -0.170 0.000 1.071 116 V HN 0.478 nan 8.190 nan 0.000 0.441 117 P HA 0.326 nan 4.420 nan 0.000 0.271 117 P C 0.348 177.248 177.300 -0.666 0.000 1.216 117 P CA 0.184 62.865 63.100 -0.699 0.000 0.771 117 P CB 1.144 32.175 31.700 -1.114 0.000 0.864 118 V N -0.879 118.822 119.914 -0.355 0.000 3.398 118 V HA 0.339 4.463 4.120 0.007 0.000 0.298 118 V C 0.250 176.496 176.094 0.252 0.000 1.496 118 V CA 0.333 62.604 62.300 -0.049 0.000 1.044 118 V CB -0.734 31.079 31.823 -0.017 0.000 0.880 118 V HN 0.680 nan 8.190 nan 0.000 0.443 119 H N -0.416 118.741 119.070 0.145 0.000 3.086 119 H HA 0.391 4.951 4.556 0.006 0.000 0.353 119 H C -2.343 173.170 175.328 0.309 0.000 1.134 119 H CA -0.568 55.654 56.048 0.291 0.000 1.248 119 H CB 2.421 32.255 29.762 0.121 0.000 1.878 119 H HN 0.185 nan 8.280 nan 0.000 0.527 120 F N 4.620 124.331 119.950 -0.399 0.000 2.404 120 F HA 0.136 4.667 4.527 0.005 0.000 0.358 120 F C 0.627 175.930 175.800 -0.829 0.000 1.120 120 F CA -0.037 57.632 58.000 -0.551 0.000 1.144 120 F CB 0.921 39.285 39.000 -1.060 0.000 1.133 120 F HN 0.688 nan 8.300 nan 0.000 0.495 121 D N 3.565 123.421 120.400 -0.906 0.000 2.290 121 D HA 0.383 5.027 4.640 0.007 0.000 0.224 121 D C -0.198 175.893 176.300 -0.350 0.000 0.967 121 D CA 1.193 54.877 54.000 -0.527 0.000 0.893 121 D CB 0.463 41.094 40.800 -0.282 0.000 1.037 121 D HN 0.609 nan 8.370 nan 0.000 0.477 122 A N -1.212 121.278 122.820 -0.550 0.000 2.515 122 A HA 0.596 4.921 4.320 0.007 0.000 0.292 122 A C -1.487 175.955 177.584 -0.236 0.000 1.065 122 A CA -0.264 51.646 52.037 -0.212 0.000 0.641 122 A CB 0.811 19.754 19.000 -0.095 0.000 1.306 122 A HN 0.181 nan 8.150 nan 0.000 0.441 123 S N -0.543 115.177 115.700 0.033 0.000 2.538 123 S HA 0.847 5.321 4.470 0.007 0.000 0.288 123 S C -0.255 174.391 174.600 0.076 0.000 1.108 123 S CA -0.024 58.233 58.200 0.094 0.000 0.971 123 S CB 1.010 64.352 63.200 0.237 0.000 1.041 123 S HN 2.154 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.968 119.914 0.091 0.000 2.409 124 V HA 0.000 4.124 4.120 0.007 0.000 0.244 124 V CA 0.000 62.350 62.300 0.083 0.000 1.235 124 V CB 0.000 31.840 31.823 0.028 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556