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 3put_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTRSAEHTTF VIERRLTAPV ARVFRAWSTP ESKRQWFACH XXXVPLEYAL DATA SEQUENCE DFRPGGTERN YTADTDGLLH AYDARYIDIV PDTRIIYAYE XKLGQTRISA DATA SEQUENCE SLVTVAFDVE PSGTRXVFTE QVVFLDGYGD NGARLQGTEI GLDNLELFLV DATA SEQUENCE RET 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.708 174.700 0.013 0.000 1.109 2 T CA 0.000 62.106 62.100 0.010 0.000 1.349 2 T CB 0.000 68.875 68.868 0.012 0.000 0.612 3 T N 2.703 117.267 114.554 0.016 0.000 2.775 3 T HA 0.366 4.556 4.350 -0.266 0.000 0.287 3 T C -0.207 174.506 174.700 0.022 0.000 0.909 3 T CA -0.467 61.645 62.100 0.019 0.000 1.081 3 T CB -0.664 68.217 68.868 0.022 0.000 0.891 3 T HN 0.520 nan 8.240 nan 0.000 0.544 4 R N 3.909 124.420 120.500 0.019 0.000 2.265 4 R HA 0.534 4.714 4.340 -0.266 0.000 0.314 4 R C 0.015 176.329 176.300 0.024 0.000 1.053 4 R CA -0.199 55.913 56.100 0.020 0.000 0.931 4 R CB 0.986 31.295 30.300 0.014 0.000 1.024 4 R HN 0.925 nan 8.270 nan 0.000 0.457 5 S N 0.435 116.152 115.700 0.028 0.000 2.615 5 S HA 0.774 5.085 4.470 -0.266 0.000 0.268 5 S C -1.635 172.981 174.600 0.028 0.000 1.146 5 S CA -0.891 57.329 58.200 0.033 0.000 0.818 5 S CB 1.872 65.095 63.200 0.037 0.000 1.111 5 S HN 0.606 nan 8.310 nan 0.000 0.465 6 A N 0.541 123.376 122.820 0.024 0.000 2.427 6 A HA 0.811 4.971 4.320 -0.266 0.000 0.298 6 A C -0.975 176.584 177.584 -0.042 0.000 1.036 6 A CA -0.448 51.563 52.037 -0.044 0.000 0.701 6 A CB 1.634 20.583 19.000 -0.084 0.000 1.250 6 A HN 0.934 nan 8.150 nan 0.000 0.412 7 E N 1.988 122.145 120.200 -0.071 0.000 2.199 7 E HA 0.549 4.739 4.350 -0.266 0.000 0.265 7 E C -1.331 175.224 176.600 -0.075 0.000 0.882 7 E CA -0.534 55.889 56.400 0.039 0.000 0.759 7 E CB 0.868 30.663 29.700 0.158 0.000 1.148 7 E HN 0.806 nan 8.360 nan 0.000 0.412 8 H N 1.604 120.726 119.070 0.086 0.000 2.499 8 H HA 0.547 4.943 4.556 -0.267 0.000 0.340 8 H C -0.317 175.058 175.328 0.079 0.000 1.148 8 H CA -0.310 55.759 56.048 0.036 0.000 1.215 8 H CB 2.180 31.939 29.762 -0.005 0.000 1.529 8 H HN 0.424 nan 8.280 nan 0.000 0.510 9 T N 0.864 115.522 114.554 0.173 0.000 2.769 9 T HA 0.480 4.670 4.350 -0.266 0.000 0.306 9 T C -1.252 173.511 174.700 0.106 0.000 1.400 9 T CA -0.646 61.560 62.100 0.176 0.000 1.007 9 T CB 1.207 70.237 68.868 0.271 0.000 1.392 9 T HN 0.591 nan 8.240 nan 0.000 0.500 10 T N 2.845 117.464 114.554 0.107 0.000 2.886 10 T HA 0.758 4.948 4.350 -0.266 0.000 0.292 10 T C -1.314 173.471 174.700 0.142 0.000 1.012 10 T CA -0.502 61.608 62.100 0.016 0.000 0.982 10 T CB 0.663 69.523 68.868 -0.014 0.000 1.018 10 T HN 0.552 nan 8.240 nan 0.000 0.451 11 F N 0.412 120.429 119.950 0.112 0.000 2.603 11 F HA 0.937 5.303 4.527 -0.269 0.000 0.317 11 F C -1.522 174.363 175.800 0.141 0.000 1.066 11 F CA -1.414 56.663 58.000 0.129 0.000 0.941 11 F CB 1.017 40.113 39.000 0.160 0.000 1.291 11 F HN 0.302 nan 8.300 nan 0.000 0.472 12 V N 3.133 123.289 119.914 0.404 0.000 2.638 12 V HA 0.538 4.498 4.120 -0.266 0.000 0.306 12 V C -0.562 175.730 176.094 0.331 0.000 1.052 12 V CA -0.720 61.752 62.300 0.287 0.000 0.885 12 V CB 1.842 33.750 31.823 0.142 0.000 0.999 12 V HN 0.775 nan 8.190 nan 0.000 0.424 13 I N 3.475 124.251 120.570 0.344 0.000 2.436 13 I HA 0.518 4.529 4.170 -0.266 0.000 0.289 13 I C -0.329 175.897 176.117 0.183 0.000 1.010 13 I CA -0.399 61.046 61.300 0.243 0.000 1.098 13 I CB 2.096 40.233 38.000 0.229 0.000 1.266 13 I HN 0.603 nan 8.210 nan 0.000 0.434 14 E N 6.471 126.744 120.200 0.121 0.000 2.187 14 E HA 0.593 4.783 4.350 -0.266 0.000 0.268 14 E C -1.039 175.607 176.600 0.076 0.000 0.896 14 E CA -1.060 55.395 56.400 0.091 0.000 0.766 14 E CB 2.377 32.118 29.700 0.069 0.000 1.142 14 E HN 0.313 nan 8.360 nan 0.000 0.408 15 R N 1.843 122.389 120.500 0.076 0.000 2.673 15 R HA 0.366 4.546 4.340 -0.266 0.000 0.281 15 R C -0.575 175.768 176.300 0.072 0.000 0.991 15 R CA -0.879 55.263 56.100 0.069 0.000 0.896 15 R CB 2.082 32.427 30.300 0.075 0.000 1.201 15 R HN 0.655 nan 8.270 nan 0.000 0.457 16 R N 2.089 122.625 120.500 0.060 0.000 2.229 16 R HA 0.533 4.713 4.340 -0.266 0.000 0.328 16 R C -0.602 175.736 176.300 0.063 0.000 1.009 16 R CA -0.539 55.598 56.100 0.062 0.000 0.864 16 R CB 0.612 30.940 30.300 0.048 0.000 1.085 16 R HN 0.368 nan 8.270 nan 0.000 0.453 17 L N 2.937 124.208 121.223 0.081 0.000 2.309 17 L HA 0.368 4.549 4.340 -0.266 0.000 0.282 17 L C 0.610 177.514 176.870 0.058 0.000 1.036 17 L CA -0.927 53.957 54.840 0.074 0.000 0.806 17 L CB 2.254 44.380 42.059 0.111 0.000 1.220 17 L HN 0.841 nan 8.230 nan 0.000 0.429 18 T N -0.639 113.938 114.554 0.038 0.000 3.341 18 T HA 0.622 4.812 4.350 -0.266 0.000 0.234 18 T C -0.005 174.709 174.700 0.024 0.000 0.890 18 T CA -0.455 61.661 62.100 0.028 0.000 0.952 18 T CB -0.118 68.759 68.868 0.015 0.000 1.146 18 T HN 0.590 nan 8.240 nan 0.000 0.591 19 A N 1.969 124.811 122.820 0.037 0.000 2.539 19 A HA 0.870 5.030 4.320 -0.266 0.000 0.296 19 A C -2.950 174.659 177.584 0.042 0.000 1.073 19 A CA -2.128 49.928 52.037 0.032 0.000 0.700 19 A CB 1.489 20.508 19.000 0.033 0.000 1.296 19 A HN 0.276 nan 8.150 nan 0.000 0.405 20 P HA 0.121 nan 4.420 nan 0.000 0.275 20 P C 0.983 178.302 177.300 0.033 0.000 1.228 20 P CA -0.045 63.072 63.100 0.029 0.000 0.786 20 P CB 1.305 33.016 31.700 0.017 0.000 0.927 21 V N 2.779 122.709 119.914 0.026 0.000 2.469 21 V HA -0.281 3.680 4.120 -0.266 0.000 0.251 21 V C 2.346 178.425 176.094 -0.024 0.000 1.064 21 V CA 2.786 65.087 62.300 0.003 0.000 1.066 21 V CB -1.325 30.496 31.823 -0.004 0.000 0.667 21 V HN 0.694 nan 8.190 nan 0.000 0.461 22 A N -0.193 122.620 122.820 -0.011 0.000 1.933 22 A HA -0.214 3.946 4.320 -0.266 0.000 0.218 22 A C 2.318 179.936 177.584 0.057 0.000 1.175 22 A CA 1.872 53.914 52.037 0.008 0.000 0.628 22 A CB -0.530 18.471 19.000 0.002 0.000 0.814 22 A HN 0.595 nan 8.150 nan 0.000 0.444 23 R N -0.798 119.731 120.500 0.049 0.000 2.073 23 R HA -0.033 4.147 4.340 -0.266 0.000 0.229 23 R C 2.055 178.412 176.300 0.096 0.000 1.120 23 R CA 1.280 57.419 56.100 0.067 0.000 0.967 23 R CB -0.515 29.812 30.300 0.044 0.000 0.862 23 R HN 0.392 nan 8.270 nan 0.000 0.436 24 V N 0.752 120.715 119.914 0.083 0.000 2.287 24 V HA -0.266 3.694 4.120 -0.266 0.000 0.248 24 V C 1.961 178.136 176.094 0.134 0.000 1.053 24 V CA 1.788 64.157 62.300 0.115 0.000 1.027 24 V CB -0.544 31.346 31.823 0.111 0.000 0.646 24 V HN 0.183 nan 8.190 nan 0.000 0.447 25 F N 0.829 120.666 119.950 -0.188 0.000 2.146 25 F HA -0.111 4.262 4.527 -0.257 0.000 0.298 25 F C 2.599 178.382 175.800 -0.030 0.000 1.096 25 F CA 1.547 59.408 58.000 -0.231 0.000 1.275 25 F CB -0.251 38.562 39.000 -0.311 0.000 1.008 25 F HN -0.046 nan 8.300 nan 0.000 0.480 26 R N -0.245 120.326 120.500 0.119 0.000 2.159 26 R HA -0.148 4.032 4.340 -0.266 0.000 0.237 26 R C 2.232 178.546 176.300 0.023 0.000 1.131 26 R CA 0.968 57.093 56.100 0.043 0.000 0.982 26 R CB -0.677 29.674 30.300 0.085 0.000 0.868 26 R HN 0.337 nan 8.270 nan 0.000 0.453 27 A N -0.462 122.418 122.820 0.099 0.000 2.066 27 A HA -0.122 4.038 4.320 -0.266 0.000 0.218 27 A C 1.231 178.832 177.584 0.028 0.000 1.157 27 A CA 0.676 52.759 52.037 0.077 0.000 0.670 27 A CB -0.392 18.624 19.000 0.027 0.000 0.804 27 A HN 0.395 nan 8.150 nan 0.000 0.453 28 W N -0.113 121.105 121.300 -0.136 0.000 2.630 28 W HA 0.049 4.544 4.660 -0.276 0.000 0.271 28 W C 2.574 178.636 176.519 -0.762 0.000 1.244 28 W CA 0.978 58.171 57.345 -0.253 0.000 1.353 28 W CB -0.066 29.225 29.460 -0.282 0.000 1.080 28 W HN 0.386 nan 8.180 nan 0.000 0.594 29 S N -1.724 113.506 115.700 -0.784 0.000 2.503 29 S HA 0.107 4.417 4.470 -0.266 0.000 0.217 29 S C 0.709 175.015 174.600 -0.489 0.000 0.999 29 S CA 0.143 57.560 58.200 -1.306 0.000 0.914 29 S CB -0.500 62.094 63.200 -1.011 0.000 0.782 29 S HN -0.134 nan 8.310 nan 0.000 0.520 30 T N 4.328 118.730 114.554 -0.253 0.000 2.733 30 T HA 0.379 4.569 4.350 -0.266 0.000 0.294 30 T C -2.057 172.600 174.700 -0.072 0.000 0.956 30 T CA -1.308 60.732 62.100 -0.099 0.000 0.987 30 T CB 1.533 70.383 68.868 -0.030 0.000 0.920 30 T HN 0.020 nan 8.240 nan 0.000 0.470 31 P HA -0.135 nan 4.420 nan 0.000 0.215 31 P C 1.496 178.783 177.300 -0.022 0.000 1.157 31 P CA 0.822 63.969 63.100 0.079 0.000 0.868 31 P CB 0.308 32.078 31.700 0.116 0.000 0.788 32 E N -0.506 119.677 120.200 -0.028 0.000 2.085 32 E HA -0.165 4.026 4.350 -0.266 0.000 0.194 32 E C 1.786 178.312 176.600 -0.123 0.000 0.994 32 E CA 1.575 57.938 56.400 -0.061 0.000 0.801 32 E CB -0.271 29.430 29.700 0.001 0.000 0.743 32 E HN 0.108 nan 8.360 nan 0.000 0.453 33 S N 0.388 116.024 115.700 -0.106 0.000 2.357 33 S HA -0.133 4.177 4.470 -0.266 0.000 0.221 33 S C 1.846 176.137 174.600 -0.516 0.000 1.031 33 S CA 1.341 59.406 58.200 -0.225 0.000 0.982 33 S CB -0.213 62.946 63.200 -0.070 0.000 0.853 33 S HN 0.132 nan 8.310 nan 0.000 0.458 34 K N 2.013 122.131 120.400 -0.470 0.000 2.057 34 K HA 0.014 4.174 4.320 -0.266 0.000 0.207 34 K C 2.164 178.204 176.600 -0.934 0.000 1.049 34 K CA 1.178 56.985 56.287 -0.800 0.000 0.931 34 K CB -0.261 31.979 32.500 -0.433 0.000 0.714 34 K HN 0.200 nan 8.250 nan 0.000 0.440 35 R N 0.357 120.343 120.500 -0.856 0.000 2.091 35 R HA -0.201 3.979 4.340 -0.266 0.000 0.238 35 R C 2.360 178.266 176.300 -0.657 0.000 1.136 35 R CA 1.995 57.441 56.100 -1.092 0.000 0.959 35 R CB -0.246 29.454 30.300 -1.000 0.000 0.856 35 R HN 0.442 nan 8.270 nan 0.000 0.437 36 Q N 0.035 119.554 119.800 -0.468 0.000 2.002 36 Q HA -0.187 3.993 4.340 -0.266 0.000 0.204 36 Q C 1.973 177.854 176.000 -0.198 0.000 0.988 36 Q CA 2.130 57.785 55.803 -0.247 0.000 0.843 36 Q CB -0.325 28.381 28.738 -0.054 0.000 0.908 36 Q HN 0.686 nan 8.270 nan 0.000 0.420 37 W N -0.711 120.362 121.300 -0.378 0.000 2.640 37 W HA -0.012 4.504 4.660 -0.241 0.000 0.268 37 W C 1.419 177.825 176.519 -0.188 0.000 1.263 37 W CA -0.052 57.128 57.345 -0.276 0.000 1.344 37 W CB -0.599 28.621 29.460 -0.400 0.000 1.093 37 W HN 0.177 nan 8.180 nan 0.000 0.603 38 F N 2.581 121.926 119.950 -1.009 0.000 2.274 38 F HA 0.372 4.721 4.527 -0.297 0.000 0.288 38 F C 2.353 177.875 175.800 -0.464 0.000 1.069 38 F CA 2.264 59.690 58.000 -0.956 0.000 1.343 38 F CB -0.792 37.333 39.000 -1.459 0.000 1.089 38 F HN -0.153 nan 8.300 nan 0.000 0.517 39 A N -1.046 121.320 122.820 -0.756 0.000 2.063 39 A HA 0.190 4.350 4.320 -0.266 0.000 0.211 39 A C 0.639 178.019 177.584 -0.340 0.000 1.177 39 A CA 0.496 52.106 52.037 -0.711 0.000 0.759 39 A CB -1.054 17.541 19.000 -0.676 0.000 0.857 39 A HN 0.295 nan 8.150 nan 0.000 0.468 40 C N 2.455 121.609 119.300 -0.244 0.000 2.203 40 C HA 0.710 5.010 4.460 -0.266 0.000 0.325 40 C C -0.147 174.831 174.990 -0.020 0.000 1.156 40 C CA -0.524 58.398 59.018 -0.160 0.000 1.597 40 C CB -1.455 26.195 27.740 -0.149 0.000 2.148 40 C HN 0.702 nan 8.230 nan 0.000 0.472 46 P HA 0.388 nan 4.420 nan 0.000 0.274 46 P C 0.813 178.110 177.300 -0.005 0.000 1.231 46 P CA -0.314 62.755 63.100 -0.051 0.000 0.790 46 P CB 1.327 33.008 31.700 -0.031 0.000 0.951 47 L N -0.429 120.817 121.223 0.039 0.000 2.179 47 L HA 0.046 4.226 4.340 -0.266 0.000 0.208 47 L C 1.126 178.033 176.870 0.061 0.000 1.096 47 L CA 1.217 56.090 54.840 0.056 0.000 0.779 47 L CB -0.275 41.839 42.059 0.091 0.000 0.922 47 L HN 0.491 nan 8.230 nan 0.000 0.443 48 E N -0.803 119.435 120.200 0.064 0.000 2.304 48 E HA 0.327 4.517 4.350 -0.266 0.000 0.277 48 E C -1.655 174.912 176.600 -0.055 0.000 0.898 48 E CA -0.601 55.786 56.400 -0.021 0.000 0.764 48 E CB 1.443 31.095 29.700 -0.080 0.000 1.216 48 E HN 0.032 nan 8.360 nan 0.000 0.419 49 Y N 2.915 123.124 120.300 -0.151 0.000 2.433 49 Y HA 0.782 5.315 4.550 -0.029 0.000 0.337 49 Y C -1.695 174.138 175.900 -0.113 0.000 1.026 49 Y CA -0.324 57.689 58.100 -0.145 0.000 1.037 49 Y CB 1.825 40.210 38.460 -0.125 0.000 1.245 49 Y HN 0.782 nan 8.280 nan 0.000 0.443 50 A N 5.154 127.444 122.820 -0.882 0.000 2.549 50 A HA 0.780 4.940 4.320 -0.266 0.000 0.297 50 A C -2.671 174.537 177.584 -0.628 0.000 1.061 50 A CA -0.633 51.091 52.037 -0.522 0.000 0.690 50 A CB 1.790 20.631 19.000 -0.266 0.000 1.287 50 A HN 0.807 nan 8.150 nan 0.000 0.402 51 L N 1.389 122.466 121.223 -0.244 0.000 2.439 51 L HA 0.721 4.901 4.340 -0.266 0.000 0.270 51 L C -1.624 175.270 176.870 0.040 0.000 0.972 51 L CA -0.105 54.701 54.840 -0.056 0.000 0.836 51 L CB 2.029 44.142 42.059 0.091 0.000 1.255 51 L HN 0.671 nan 8.230 nan 0.000 0.404 52 D N 4.148 124.597 120.400 0.082 0.000 2.446 52 D HA 0.188 4.669 4.640 -0.266 0.000 0.251 52 D C -1.287 175.055 176.300 0.070 0.000 1.137 52 D CA -0.132 53.914 54.000 0.077 0.000 0.890 52 D CB 0.386 41.217 40.800 0.052 0.000 1.071 52 D HN 0.341 nan 8.370 nan 0.000 0.528 53 F N 4.963 124.828 119.950 -0.143 0.000 2.605 53 F HA 0.395 4.748 4.527 -0.289 0.000 0.352 53 F C -0.215 175.446 175.800 -0.232 0.000 1.236 53 F CA -0.165 57.622 58.000 -0.355 0.000 1.267 53 F CB -0.221 38.605 39.000 -0.289 0.000 1.632 53 F HN 0.167 nan 8.300 nan 0.000 0.639 54 R N 3.501 123.773 120.500 -0.379 0.000 2.680 54 R HA 0.345 4.525 4.340 -0.266 0.000 0.269 54 R C -2.874 173.330 176.300 -0.160 0.000 1.026 54 R CA -2.185 53.781 56.100 -0.223 0.000 0.889 54 R CB 1.479 31.741 30.300 -0.063 0.000 1.241 54 R HN 0.137 nan 8.270 nan 0.000 0.463 55 P HA -0.009 nan 4.420 nan 0.000 0.265 55 P C 0.659 177.972 177.300 0.022 0.000 1.193 55 P CA 1.098 64.193 63.100 -0.009 0.000 0.765 55 P CB 0.575 32.267 31.700 -0.012 0.000 0.823 56 G N 1.782 110.617 108.800 0.058 0.000 2.234 56 G HA2 -0.190 3.610 3.960 -0.266 0.000 0.260 56 G HA3 -0.190 3.610 3.960 -0.266 0.000 0.260 56 G C 0.660 175.600 174.900 0.066 0.000 0.987 56 G CA -0.043 45.086 45.100 0.049 0.000 0.625 56 G HN 0.897 nan 8.290 nan 0.000 0.532 57 G N -0.121 108.737 108.800 0.097 0.000 2.572 57 G HA2 0.646 4.446 3.960 -0.266 0.000 0.261 57 G HA3 0.646 4.446 3.960 -0.266 0.000 0.261 57 G C 0.328 175.345 174.900 0.194 0.000 1.197 57 G CA 1.018 46.189 45.100 0.118 0.000 0.870 57 G HN 1.382 nan 8.290 nan 0.000 0.548 58 T N -2.143 112.494 114.554 0.139 0.000 2.924 58 T HA 0.686 4.877 4.350 -0.266 0.000 0.291 58 T C -0.705 174.052 174.700 0.096 0.000 1.045 58 T CA -0.851 61.302 62.100 0.088 0.000 1.015 58 T CB 2.559 71.440 68.868 0.022 0.000 1.103 58 T HN 0.573 nan 8.240 nan 0.000 0.496 59 E N 0.465 120.682 120.200 0.029 0.000 2.272 59 E HA 0.513 4.703 4.350 -0.266 0.000 0.269 59 E C -1.132 175.436 176.600 -0.052 0.000 0.877 59 E CA -0.946 55.443 56.400 -0.018 0.000 0.755 59 E CB 1.564 31.319 29.700 0.092 0.000 1.192 59 E HN 0.599 nan 8.360 nan 0.000 0.422 60 R N 2.714 123.078 120.500 -0.225 0.000 2.621 60 R HA 0.393 4.573 4.340 -0.266 0.000 0.292 60 R C -0.838 175.318 176.300 -0.241 0.000 0.969 60 R CA -0.747 55.215 56.100 -0.230 0.000 0.887 60 R CB 1.849 31.820 30.300 -0.547 0.000 1.180 60 R HN 0.515 nan 8.270 nan 0.000 0.450 61 N N 2.808 121.568 118.700 0.101 0.000 2.577 61 N HA 0.194 4.775 4.740 -0.266 0.000 0.275 61 N C -1.588 174.119 175.510 0.328 0.000 1.091 61 N CA -0.343 52.802 53.050 0.158 0.000 0.843 61 N CB 0.925 39.495 38.487 0.138 0.000 1.295 61 N HN 0.386 nan 8.380 nan 0.000 0.530 62 Y N 1.514 121.872 120.300 0.096 0.000 2.328 62 Y HA 0.441 4.900 4.550 -0.152 0.000 0.337 62 Y C 0.145 176.068 175.900 0.038 0.000 0.966 62 Y CA -0.867 57.281 58.100 0.080 0.000 1.136 62 Y CB 1.792 40.291 38.460 0.065 0.000 1.170 62 Y HN 0.226 nan 8.280 nan 0.000 0.470 63 T N 2.200 116.868 114.554 0.190 0.000 2.952 63 T HA 0.743 4.933 4.350 -0.266 0.000 0.305 63 T C -0.612 174.121 174.700 0.055 0.000 1.064 63 T CA -0.777 61.355 62.100 0.054 0.000 1.008 63 T CB 1.775 70.605 68.868 -0.064 0.000 1.078 63 T HN 0.662 nan 8.240 nan 0.000 0.459 64 A N 2.688 125.521 122.820 0.020 0.000 2.301 64 A HA 0.672 4.833 4.320 -0.266 0.000 0.312 64 A C 0.166 177.729 177.584 -0.035 0.000 1.182 64 A CA -0.784 51.277 52.037 0.039 0.000 0.826 64 A CB 0.178 19.198 19.000 0.033 0.000 1.134 64 A HN 0.882 nan 8.150 nan 0.000 0.501 65 D N 0.743 121.135 120.400 -0.013 0.000 2.433 65 D HA 0.137 4.617 4.640 -0.266 0.000 0.255 65 D C 1.055 177.342 176.300 -0.022 0.000 1.226 65 D CA 0.305 54.259 54.000 -0.077 0.000 1.015 65 D CB 0.016 40.790 40.800 -0.043 0.000 1.091 65 D HN 0.293 nan 8.370 nan 0.000 0.527 66 T N -1.610 112.926 114.554 -0.030 0.000 2.897 66 T HA -0.145 4.045 4.350 -0.266 0.000 0.271 66 T C 0.492 175.193 174.700 0.001 0.000 1.084 66 T CA 1.226 63.314 62.100 -0.020 0.000 1.123 66 T CB -0.426 68.429 68.868 -0.022 0.000 0.865 66 T HN 0.363 nan 8.240 nan 0.000 0.496 67 D N -0.560 119.851 120.400 0.019 0.000 2.402 67 D HA 0.286 4.766 4.640 -0.266 0.000 0.216 67 D C 1.363 177.681 176.300 0.030 0.000 1.128 67 D CA 0.621 54.635 54.000 0.024 0.000 0.833 67 D CB 0.501 41.318 40.800 0.029 0.000 0.971 67 D HN 0.536 nan 8.370 nan 0.000 0.503 68 G N 1.496 110.316 108.800 0.034 0.000 2.176 68 G HA2 -0.259 3.541 3.960 -0.266 0.000 0.232 68 G HA3 -0.259 3.541 3.960 -0.266 0.000 0.232 68 G C 0.157 175.088 174.900 0.051 0.000 0.986 68 G CA -0.081 45.039 45.100 0.034 0.000 0.643 68 G HN 0.307 nan 8.290 nan 0.000 0.522 69 L N 1.380 122.653 121.223 0.084 0.000 2.319 69 L HA 0.759 4.939 4.340 -0.266 0.000 0.280 69 L C 0.422 177.388 176.870 0.160 0.000 1.099 69 L CA -0.909 53.986 54.840 0.091 0.000 0.828 69 L CB 0.973 43.090 42.059 0.095 0.000 1.150 69 L HN 0.244 nan 8.230 nan 0.000 0.442 70 L N 5.688 126.958 121.223 0.078 0.000 2.313 70 L HA 0.319 4.500 4.340 -0.266 0.000 0.282 70 L C -0.807 176.120 176.870 0.095 0.000 1.092 70 L CA 0.276 55.174 54.840 0.097 0.000 0.831 70 L CB 0.242 42.298 42.059 -0.005 0.000 1.159 70 L HN 0.594 nan 8.230 nan 0.000 0.442 71 H N 4.646 123.724 119.070 0.014 0.000 2.597 71 H HA 0.667 5.061 4.556 -0.271 0.000 0.303 71 H C -0.297 175.079 175.328 0.081 0.000 1.057 71 H CA -0.158 55.918 56.048 0.047 0.000 1.261 71 H CB 1.205 31.010 29.762 0.071 0.000 1.397 71 H HN 0.715 nan 8.280 nan 0.000 0.461 72 A N 4.164 127.057 122.820 0.121 0.000 2.291 72 A HA 0.365 4.525 4.320 -0.266 0.000 0.311 72 A C -1.393 176.373 177.584 0.303 0.000 1.224 72 A CA -0.703 51.397 52.037 0.104 0.000 0.821 72 A CB 0.069 18.858 19.000 -0.352 0.000 1.172 72 A HN 0.701 nan 8.150 nan 0.000 0.494 73 Y N 2.518 123.031 120.300 0.355 0.000 2.335 73 Y HA 0.501 4.868 4.550 -0.305 0.000 0.339 73 Y C -0.876 175.226 175.900 0.336 0.000 0.987 73 Y CA -0.519 57.781 58.100 0.333 0.000 1.140 73 Y CB 1.105 39.754 38.460 0.314 0.000 1.173 73 Y HN 0.625 nan 8.280 nan 0.000 0.486 74 D N 5.442 125.793 120.400 -0.083 0.000 2.757 74 D HA 0.584 5.064 4.640 -0.266 0.000 0.249 74 D C -1.319 174.827 176.300 -0.256 0.000 1.168 74 D CA -0.302 53.661 54.000 -0.063 0.000 0.870 74 D CB 1.982 42.827 40.800 0.074 0.000 1.411 74 D HN 0.701 nan 8.370 nan 0.000 0.525 75 A N 2.586 125.264 122.820 -0.237 0.000 2.423 75 A HA 0.797 4.958 4.320 -0.266 0.000 0.304 75 A C -0.627 176.860 177.584 -0.162 0.000 1.104 75 A CA -0.766 51.146 52.037 -0.209 0.000 0.757 75 A CB 2.051 20.848 19.000 -0.338 0.000 1.313 75 A HN 0.506 nan 8.150 nan 0.000 0.423 76 R N 0.920 121.334 120.500 -0.144 0.000 2.532 76 R HA 0.515 4.695 4.340 -0.266 0.000 0.297 76 R C -1.893 174.326 176.300 -0.134 0.000 0.984 76 R CA -0.456 55.586 56.100 -0.098 0.000 0.884 76 R CB 1.011 31.297 30.300 -0.024 0.000 1.182 76 R HN 0.733 nan 8.270 nan 0.000 0.442 77 Y N 4.061 124.384 120.300 0.037 0.000 2.359 77 Y HA 0.136 4.504 4.550 -0.303 0.000 0.330 77 Y C 1.196 177.101 175.900 0.008 0.000 1.143 77 Y CA 0.144 58.263 58.100 0.031 0.000 1.318 77 Y CB 0.968 39.370 38.460 -0.097 0.000 1.234 77 Y HN 0.553 nan 8.280 nan 0.000 0.522 78 I N 0.368 121.025 120.570 0.145 0.000 3.300 78 I HA 0.084 4.094 4.170 -0.266 0.000 0.279 78 I C -0.297 175.852 176.117 0.053 0.000 1.172 78 I CA 0.508 61.846 61.300 0.065 0.000 1.431 78 I CB 0.627 38.639 38.000 0.021 0.000 1.240 78 I HN 0.555 nan 8.210 nan 0.000 0.453 79 D N 0.539 120.982 120.400 0.071 0.000 2.970 79 D HA 0.494 4.974 4.640 -0.266 0.000 0.230 79 D C -1.152 175.180 176.300 0.054 0.000 1.276 79 D CA -0.256 53.769 54.000 0.041 0.000 0.910 79 D CB 1.672 42.487 40.800 0.025 0.000 1.590 79 D HN -0.043 nan 8.370 nan 0.000 0.551 80 I N 3.888 124.468 120.570 0.016 0.000 2.468 80 I HA 0.341 4.351 4.170 -0.266 0.000 0.285 80 I C -0.830 175.337 176.117 0.084 0.000 1.039 80 I CA -1.074 60.249 61.300 0.039 0.000 1.074 80 I CB 2.079 39.975 38.000 -0.174 0.000 1.228 80 I HN 0.178 nan 8.210 nan 0.000 0.436 81 V N 7.896 127.891 119.914 0.136 0.000 2.334 81 V HA 0.296 4.257 4.120 -0.266 0.000 0.281 81 V C -2.231 173.822 176.094 -0.069 0.000 1.016 81 V CA -2.021 60.305 62.300 0.044 0.000 0.832 81 V CB 1.278 33.116 31.823 0.026 0.000 0.999 81 V HN 0.536 nan 8.190 nan 0.000 0.439 82 P HA 0.017 nan 4.420 nan 0.000 0.257 82 P C 0.092 176.905 177.300 -0.811 0.000 1.162 82 P CA 0.774 63.580 63.100 -0.490 0.000 0.762 82 P CB 0.112 31.694 31.700 -0.197 0.000 0.753 83 D N 1.224 120.534 120.400 -1.817 0.000 2.983 83 D HA -0.145 4.335 4.640 -0.266 0.000 0.225 83 D C 0.593 176.630 176.300 -0.438 0.000 1.174 83 D CA 1.823 55.178 54.000 -1.074 0.000 0.831 83 D CB -1.774 38.734 40.800 -0.487 0.000 1.104 83 D HN 0.368 nan 8.370 nan 0.000 0.421 84 T N -1.963 112.436 114.554 -0.258 0.000 3.340 84 T HA 0.159 4.350 4.350 -0.266 0.000 0.272 84 T C 0.638 175.538 174.700 0.333 0.000 0.965 84 T CA 0.240 62.398 62.100 0.095 0.000 1.040 84 T CB 1.566 70.432 68.868 -0.004 0.000 1.183 84 T HN 0.206 nan 8.240 nan 0.000 0.478 85 R N 0.256 120.980 120.500 0.372 0.000 2.634 85 R HA 0.639 4.819 4.340 -0.266 0.000 0.263 85 R C -2.355 174.168 176.300 0.372 0.000 1.060 85 R CA -0.515 55.766 56.100 0.301 0.000 0.898 85 R CB 1.349 31.715 30.300 0.110 0.000 1.253 85 R HN 0.165 nan 8.270 nan 0.000 0.461 86 I N 5.003 125.719 120.570 0.243 0.000 2.534 86 I HA 0.435 4.445 4.170 -0.266 0.000 0.288 86 I C -0.699 175.497 176.117 0.131 0.000 1.077 86 I CA -0.705 60.745 61.300 0.251 0.000 1.051 86 I CB 2.228 40.421 38.000 0.322 0.000 1.234 86 I HN 0.434 nan 8.210 nan 0.000 0.425 87 I N 6.902 127.562 120.570 0.149 0.000 2.436 87 I HA 0.452 4.462 4.170 -0.266 0.000 0.289 87 I C -1.138 175.060 176.117 0.135 0.000 1.010 87 I CA -0.751 60.559 61.300 0.017 0.000 1.098 87 I CB 1.668 39.648 38.000 -0.034 0.000 1.266 87 I HN 0.493 nan 8.210 nan 0.000 0.434 88 Y N 4.331 124.591 120.300 -0.066 0.000 2.615 88 Y HA 0.913 5.318 4.550 -0.241 0.000 0.341 88 Y C -0.960 174.878 175.900 -0.102 0.000 1.089 88 Y CA -1.384 56.623 58.100 -0.155 0.000 1.049 88 Y CB 1.248 39.446 38.460 -0.436 0.000 1.296 88 Y HN 0.516 nan 8.280 nan 0.000 0.470 89 A N 1.993 124.844 122.820 0.051 0.000 2.337 89 A HA 0.823 4.983 4.320 -0.266 0.000 0.329 89 A C -1.724 175.936 177.584 0.127 0.000 1.146 89 A CA -0.707 51.326 52.037 -0.006 0.000 0.800 89 A CB 0.654 19.614 19.000 -0.066 0.000 1.220 89 A HN 1.175 nan 8.150 nan 0.000 0.472 90 Y N -0.278 119.982 120.300 -0.068 0.000 2.625 90 Y HA 0.757 5.147 4.550 -0.266 0.000 0.338 90 Y C -0.530 175.280 175.900 -0.149 0.000 1.123 90 Y CA -0.818 57.189 58.100 -0.155 0.000 1.046 90 Y CB 1.109 39.427 38.460 -0.237 0.000 1.299 90 Y HN 0.868 nan 8.280 nan 0.000 0.464 94 L N 2.336 123.468 121.223 -0.150 0.000 2.298 94 L HA 0.464 4.644 4.340 -0.266 0.000 0.284 94 L C 1.013 177.802 176.870 -0.135 0.000 1.013 94 L CA -0.054 54.659 54.840 -0.211 0.000 0.824 94 L CB 1.082 42.992 42.059 -0.249 0.000 1.221 94 L HN 1.059 nan 8.230 nan 0.000 0.418 95 G N 2.952 111.682 108.800 -0.117 0.000 2.591 95 G HA2 -0.308 3.492 3.960 -0.266 0.000 0.298 95 G HA3 -0.308 3.492 3.960 -0.266 0.000 0.298 95 G C 0.497 175.346 174.900 -0.086 0.000 1.195 95 G CA 0.006 45.057 45.100 -0.081 0.000 0.989 95 G HN 0.563 nan 8.290 nan 0.000 0.551 96 Q N 1.129 120.890 119.800 -0.065 0.000 2.246 96 Q HA 0.243 4.423 4.340 -0.266 0.000 0.202 96 Q C 0.565 176.531 176.000 -0.056 0.000 0.883 96 Q CA 0.674 56.441 55.803 -0.061 0.000 0.952 96 Q CB 0.471 29.183 28.738 -0.044 0.000 1.078 96 Q HN 0.483 nan 8.270 nan 0.000 0.493 97 T N 1.434 115.951 114.554 -0.061 0.000 2.753 97 T HA 0.296 4.486 4.350 -0.266 0.000 0.297 97 T C 0.057 174.716 174.700 -0.069 0.000 0.981 97 T CA -0.445 61.623 62.100 -0.052 0.000 0.956 97 T CB 1.237 70.082 68.868 -0.038 0.000 0.936 97 T HN 0.089 nan 8.240 nan 0.000 0.463 98 R N 3.538 124.002 120.500 -0.061 0.000 2.401 98 R HA 0.234 4.414 4.340 -0.266 0.000 0.299 98 R C 1.202 177.450 176.300 -0.087 0.000 1.064 98 R CA -0.010 56.046 56.100 -0.073 0.000 1.000 98 R CB 0.128 30.390 30.300 -0.063 0.000 0.973 98 R HN 0.802 nan 8.270 nan 0.000 0.438 99 I N -0.176 120.310 120.570 -0.140 0.000 3.939 99 I HA 0.260 4.270 4.170 -0.266 0.000 0.313 99 I C -0.213 175.828 176.117 -0.127 0.000 1.274 99 I CA -0.337 60.836 61.300 -0.211 0.000 1.301 99 I CB 0.585 38.223 38.000 -0.603 0.000 1.105 99 I HN 0.486 nan 8.210 nan 0.000 0.427 100 S N 0.658 116.280 115.700 -0.131 0.000 2.567 100 S HA 0.855 5.165 4.470 -0.266 0.000 0.270 100 S C -0.926 173.524 174.600 -0.251 0.000 1.152 100 S CA -0.233 57.860 58.200 -0.178 0.000 0.835 100 S CB 1.862 64.963 63.200 -0.165 0.000 1.115 100 S HN 0.524 nan 8.310 nan 0.000 0.459 101 A N 0.953 123.569 122.820 -0.339 0.000 2.475 101 A HA 0.959 5.119 4.320 -0.266 0.000 0.301 101 A C -0.516 176.774 177.584 -0.489 0.000 1.059 101 A CA -0.737 51.068 52.037 -0.386 0.000 0.710 101 A CB 1.805 20.655 19.000 -0.251 0.000 1.288 101 A HN 1.215 nan 8.150 nan 0.000 0.408 102 S N -0.120 115.218 115.700 -0.603 0.000 2.564 102 S HA 0.665 4.975 4.470 -0.266 0.000 0.274 102 S C -1.500 172.879 174.600 -0.369 0.000 1.124 102 S CA -0.483 57.400 58.200 -0.527 0.000 0.869 102 S CB 1.627 64.418 63.200 -0.682 0.000 1.105 102 S HN 1.077 nan 8.310 nan 0.000 0.472 103 L N 2.545 123.591 121.223 -0.296 0.000 2.313 103 L HA 0.780 4.961 4.340 -0.266 0.000 0.283 103 L C -1.393 175.254 176.870 -0.371 0.000 1.013 103 L CA -0.365 54.307 54.840 -0.280 0.000 0.816 103 L CB 1.281 43.209 42.059 -0.217 0.000 1.236 103 L HN 0.493 nan 8.230 nan 0.000 0.419 104 V N 3.894 123.484 119.914 -0.540 0.000 2.495 104 V HA 0.605 4.565 4.120 -0.266 0.000 0.298 104 V C -0.188 175.485 176.094 -0.701 0.000 1.031 104 V CA -0.426 61.417 62.300 -0.762 0.000 0.871 104 V CB 2.065 33.214 31.823 -1.123 0.000 0.988 104 V HN 0.842 nan 8.190 nan 0.000 0.432 105 T N 4.263 118.450 114.554 -0.612 0.000 2.786 105 T HA 0.589 4.779 4.350 -0.266 0.000 0.283 105 T C -0.548 173.851 174.700 -0.502 0.000 0.992 105 T CA -0.395 61.446 62.100 -0.433 0.000 0.954 105 T CB 1.497 70.186 68.868 -0.297 0.000 0.934 105 T HN 0.345 nan 8.240 nan 0.000 0.440 106 V N 2.663 122.328 119.914 -0.415 0.000 2.378 106 V HA 0.801 4.761 4.120 -0.266 0.000 0.288 106 V C 0.009 175.784 176.094 -0.532 0.000 1.016 106 V CA -0.897 61.095 62.300 -0.513 0.000 0.840 106 V CB 1.193 32.637 31.823 -0.630 0.000 0.994 106 V HN 1.069 nan 8.190 nan 0.000 0.431 107 A N 5.041 127.538 122.820 -0.539 0.000 2.350 107 A HA 0.962 5.122 4.320 -0.266 0.000 0.324 107 A C -1.188 176.096 177.584 -0.499 0.000 1.118 107 A CA -0.390 51.428 52.037 -0.365 0.000 0.783 107 A CB 0.980 19.878 19.000 -0.169 0.000 1.236 107 A HN 0.628 nan 8.150 nan 0.000 0.457 108 F N 0.474 120.443 119.950 0.032 0.000 2.520 108 F HA 0.558 4.922 4.527 -0.271 0.000 0.322 108 F C -0.421 175.396 175.800 0.027 0.000 1.103 108 F CA -0.253 57.777 58.000 0.050 0.000 0.926 108 F CB 2.663 41.717 39.000 0.089 0.000 1.154 108 F HN 0.541 nan 8.300 nan 0.000 0.453 109 D N 0.971 121.493 120.400 0.203 0.000 2.964 109 D HA 0.426 4.906 4.640 -0.266 0.000 0.234 109 D C -1.158 175.203 176.300 0.102 0.000 1.223 109 D CA -0.377 53.693 54.000 0.116 0.000 0.889 109 D CB 2.521 43.362 40.800 0.068 0.000 1.609 109 D HN 0.132 nan 8.370 nan 0.000 0.523 110 V N 2.621 122.578 119.914 0.071 0.000 2.585 110 V HA 0.114 4.074 4.120 -0.266 0.000 0.296 110 V C 0.450 176.571 176.094 0.045 0.000 1.035 110 V CA 0.311 62.644 62.300 0.054 0.000 1.084 110 V CB 0.573 32.415 31.823 0.032 0.000 0.953 110 V HN 0.467 nan 8.190 nan 0.000 0.483 111 E N 5.563 125.790 120.200 0.045 0.000 2.249 111 E HA 0.335 4.525 4.350 -0.266 0.000 0.263 111 E C -1.786 174.831 176.600 0.028 0.000 0.950 111 E CA -1.839 54.582 56.400 0.036 0.000 0.827 111 E CB 1.248 30.971 29.700 0.039 0.000 1.220 111 E HN 0.341 nan 8.360 nan 0.000 0.411 112 P HA -0.189 nan 4.420 nan 0.000 0.218 112 P C 0.510 177.821 177.300 0.018 0.000 1.146 112 P CA 1.454 64.564 63.100 0.018 0.000 0.820 112 P CB 0.342 32.051 31.700 0.015 0.000 0.778 113 S N -1.799 113.914 115.700 0.021 0.000 3.049 113 S HA 0.347 4.657 4.470 -0.266 0.000 0.182 113 S C 1.329 175.945 174.600 0.027 0.000 0.725 113 S CA 0.415 58.628 58.200 0.021 0.000 0.811 113 S CB -0.872 62.339 63.200 0.019 0.000 0.801 113 S HN 0.179 nan 8.310 nan 0.000 0.627 114 G N 0.924 109.744 108.800 0.034 0.000 2.783 114 G HA2 0.480 4.281 3.960 -0.266 0.000 0.182 114 G HA3 0.480 4.281 3.960 -0.266 0.000 0.182 114 G C -0.834 174.102 174.900 0.061 0.000 1.516 114 G CA -0.013 45.114 45.100 0.045 0.000 1.079 114 G HN 0.405 nan 8.290 nan 0.000 0.573 115 T N -0.320 114.284 114.554 0.085 0.000 2.848 115 T HA 0.532 4.722 4.350 -0.266 0.000 0.285 115 T C -0.029 174.750 174.700 0.131 0.000 0.995 115 T CA -0.430 61.744 62.100 0.122 0.000 0.970 115 T CB 2.315 71.284 68.868 0.170 0.000 0.976 115 T HN 0.523 nan 8.240 nan 0.000 0.441 119 F N 3.824 123.746 119.950 -0.047 0.000 2.411 119 F HA 0.798 5.161 4.527 -0.273 0.000 0.352 119 F C 0.244 176.035 175.800 -0.015 0.000 1.123 119 F CA 0.153 58.140 58.000 -0.022 0.000 1.044 119 F CB 1.701 40.770 39.000 0.114 0.000 1.135 119 F HN 0.479 nan 8.300 nan 0.000 0.461 120 T N 5.559 119.917 114.554 -0.327 0.000 2.824 120 T HA 0.310 4.500 4.350 -0.266 0.000 0.282 120 T C -1.226 173.156 174.700 -0.530 0.000 0.993 120 T CA -0.650 61.282 62.100 -0.279 0.000 0.967 120 T CB 1.458 70.191 68.868 -0.225 0.000 0.960 120 T HN 0.673 nan 8.240 nan 0.000 0.441 121 E N 2.479 122.328 120.200 -0.585 0.000 2.224 121 E HA 0.342 4.532 4.350 -0.266 0.000 0.265 121 E C -1.134 175.161 176.600 -0.508 0.000 0.878 121 E CA -0.658 55.370 56.400 -0.619 0.000 0.759 121 E CB 1.176 30.460 29.700 -0.693 0.000 1.164 121 E HN 0.492 nan 8.360 nan 0.000 0.414 122 Q N 2.679 122.275 119.800 -0.341 0.000 2.368 122 Q HA 0.466 4.646 4.340 -0.266 0.000 0.263 122 Q C -1.269 174.590 176.000 -0.236 0.000 1.009 122 Q CA -0.610 55.055 55.803 -0.230 0.000 0.818 122 Q CB 2.393 31.023 28.738 -0.180 0.000 1.239 122 Q HN 0.360 nan 8.270 nan 0.000 0.464 123 V N 3.021 122.801 119.914 -0.223 0.000 2.914 123 V HA 0.697 4.658 4.120 -0.266 0.000 0.314 123 V C -1.516 174.337 176.094 -0.400 0.000 1.084 123 V CA -0.764 61.315 62.300 -0.369 0.000 0.963 123 V CB 2.342 33.885 31.823 -0.466 0.000 1.025 123 V HN 0.499 nan 8.190 nan 0.000 0.432 124 V N 6.315 125.912 119.914 -0.528 0.000 2.531 124 V HA 0.638 4.598 4.120 -0.266 0.000 0.301 124 V C -1.235 174.515 176.094 -0.574 0.000 1.034 124 V CA -0.430 61.533 62.300 -0.561 0.000 0.865 124 V CB 1.564 33.078 31.823 -0.514 0.000 0.995 124 V HN 0.750 nan 8.190 nan 0.000 0.424 125 F N 6.566 126.452 119.950 -0.107 0.000 2.404 125 F HA 0.626 4.993 4.527 -0.267 0.000 0.339 125 F C 0.193 175.983 175.800 -0.016 0.000 1.105 125 F CA -0.675 57.332 58.000 0.012 0.000 1.087 125 F CB 1.471 40.556 39.000 0.141 0.000 1.143 125 F HN 0.244 nan 8.300 nan 0.000 0.491 126 L N 3.155 124.500 121.223 0.202 0.000 2.329 126 L HA 0.398 4.578 4.340 -0.266 0.000 0.279 126 L C -0.446 176.495 176.870 0.118 0.000 1.014 126 L CA -0.892 54.002 54.840 0.089 0.000 0.814 126 L CB 1.358 43.428 42.059 0.017 0.000 1.257 126 L HN 0.590 nan 8.230 nan 0.000 0.424 127 D N 2.833 123.278 120.400 0.076 0.000 2.772 127 D HA -0.185 4.296 4.640 -0.266 0.000 0.233 127 D C 1.038 177.386 176.300 0.079 0.000 1.143 127 D CA 1.438 55.476 54.000 0.063 0.000 0.700 127 D CB -1.013 39.815 40.800 0.047 0.000 1.076 127 D HN 1.121 nan 8.370 nan 0.000 0.430 128 G N -0.560 108.293 108.800 0.088 0.000 2.157 128 G HA2 -0.397 3.403 3.960 -0.266 0.000 0.248 128 G HA3 -0.397 3.403 3.960 -0.266 0.000 0.248 128 G C 0.164 175.106 174.900 0.070 0.000 0.979 128 G CA 0.181 45.318 45.100 0.062 0.000 0.650 128 G HN 0.577 nan 8.290 nan 0.000 0.529 129 Y N 1.634 121.945 120.300 0.018 0.000 2.802 129 Y HA 0.357 4.750 4.550 -0.262 0.000 0.333 129 Y C 1.082 176.939 175.900 -0.071 0.000 1.244 129 Y CA 0.318 58.417 58.100 -0.001 0.000 1.558 129 Y CB 0.519 39.013 38.460 0.057 0.000 1.233 129 Y HN 0.359 nan 8.280 nan 0.000 0.547 130 G N 5.687 114.065 108.800 -0.705 0.000 2.915 130 G HA2 0.045 3.846 3.960 -0.266 0.000 0.298 130 G HA3 0.045 3.846 3.960 -0.266 0.000 0.298 130 G C 0.434 174.832 174.900 -0.837 0.000 0.837 130 G CA 0.001 44.747 45.100 -0.590 0.000 1.752 130 G HN 0.892 nan 8.290 nan 0.000 0.526 131 D N 3.205 123.091 120.400 -0.857 0.000 2.084 131 D HA -0.178 4.303 4.640 -0.266 0.000 0.194 131 D C 1.408 177.466 176.300 -0.403 0.000 0.990 131 D CA 1.200 54.745 54.000 -0.759 0.000 0.826 131 D CB -0.239 39.782 40.800 -1.298 0.000 0.971 131 D HN 0.496 nan 8.370 nan 0.000 0.453 132 N N -1.252 117.263 118.700 -0.309 0.000 2.721 132 N HA -0.225 4.355 4.740 -0.266 0.000 0.249 132 N C 0.701 176.143 175.510 -0.113 0.000 1.072 132 N CA 0.276 53.225 53.050 -0.169 0.000 0.710 132 N CB -1.216 37.180 38.487 -0.151 0.000 0.993 132 N HN 0.479 nan 8.380 nan 0.000 0.547 133 G N -2.042 106.699 108.800 -0.099 0.000 2.175 133 G HA2 -0.269 3.531 3.960 -0.266 0.000 0.244 133 G HA3 -0.269 3.531 3.960 -0.266 0.000 0.244 133 G C 0.990 175.853 174.900 -0.063 0.000 0.982 133 G CA 0.522 45.588 45.100 -0.057 0.000 0.641 133 G HN 0.822 nan 8.290 nan 0.000 0.527 134 A N 0.071 122.857 122.820 -0.057 0.000 1.969 134 A HA 0.251 4.411 4.320 -0.266 0.000 0.218 134 A C 2.142 179.755 177.584 0.049 0.000 1.169 134 A CA 2.318 54.350 52.037 -0.008 0.000 0.635 134 A CB -0.319 18.684 19.000 0.004 0.000 0.810 134 A HN 0.573 nan 8.150 nan 0.000 0.445 135 R N -0.377 120.196 120.500 0.122 0.000 2.075 135 R HA -0.056 4.124 4.340 -0.266 0.000 0.232 135 R C 1.899 178.164 176.300 -0.058 0.000 1.126 135 R CA 1.581 57.829 56.100 0.247 0.000 0.963 135 R CB -0.831 29.840 30.300 0.618 0.000 0.858 135 R HN 0.423 nan 8.270 nan 0.000 0.435 136 L N 0.483 121.456 121.223 -0.417 0.000 1.994 136 L HA -0.156 4.024 4.340 -0.266 0.000 0.208 136 L C 2.001 178.655 176.870 -0.360 0.000 1.071 136 L CA 1.909 56.222 54.840 -0.879 0.000 0.745 136 L CB -0.814 40.785 42.059 -0.767 0.000 0.892 136 L HN 0.229 nan 8.230 nan 0.000 0.431 137 Q N -0.038 119.650 119.800 -0.186 0.000 2.096 137 Q HA -0.139 4.041 4.340 -0.266 0.000 0.204 137 Q C 2.124 178.089 176.000 -0.059 0.000 0.982 137 Q CA 1.750 57.495 55.803 -0.096 0.000 0.850 137 Q CB -0.901 27.803 28.738 -0.056 0.000 0.901 137 Q HN 0.690 nan 8.270 nan 0.000 0.422 138 G N -0.758 108.029 108.800 -0.023 0.000 2.422 138 G HA2 -0.183 3.617 3.960 -0.266 0.000 0.218 138 G HA3 -0.183 3.617 3.960 -0.266 0.000 0.218 138 G C 1.395 176.296 174.900 0.002 0.000 1.140 138 G CA 1.253 46.361 45.100 0.014 0.000 0.775 138 G HN 0.350 nan 8.290 nan 0.000 0.545 139 T N 0.911 115.458 114.554 -0.012 0.000 2.857 139 T HA -0.009 4.182 4.350 -0.266 0.000 0.266 139 T C 2.168 176.814 174.700 -0.091 0.000 1.048 139 T CA 1.023 63.098 62.100 -0.041 0.000 1.139 139 T CB -0.050 68.816 68.868 -0.003 0.000 0.874 139 T HN 0.261 nan 8.240 nan 0.000 0.455 140 E N 1.075 121.223 120.200 -0.087 0.000 2.085 140 E HA -0.080 4.110 4.350 -0.266 0.000 0.194 140 E C 2.224 178.799 176.600 -0.041 0.000 0.994 140 E CA 0.974 57.339 56.400 -0.060 0.000 0.801 140 E CB -0.322 29.345 29.700 -0.055 0.000 0.743 140 E HN 0.515 nan 8.360 nan 0.000 0.453 141 I N 0.760 121.307 120.570 -0.039 0.000 2.252 141 I HA -0.154 3.857 4.170 -0.266 0.000 0.245 141 I C 2.587 178.685 176.117 -0.033 0.000 1.102 141 I CA 1.133 62.413 61.300 -0.034 0.000 1.385 141 I CB -0.550 37.427 38.000 -0.038 0.000 1.064 141 I HN 0.106 nan 8.210 nan 0.000 0.414 142 G N 1.189 109.974 108.800 -0.026 0.000 2.440 142 G HA2 -0.198 3.602 3.960 -0.266 0.000 0.218 142 G HA3 -0.198 3.602 3.960 -0.266 0.000 0.218 142 G C 1.692 176.651 174.900 0.099 0.000 1.154 142 G CA 0.553 45.686 45.100 0.055 0.000 0.767 142 G HN 0.276 nan 8.290 nan 0.000 0.552 143 L N 0.461 121.686 121.223 0.003 0.000 2.141 143 L HA -0.024 4.156 4.340 -0.266 0.000 0.209 143 L C 2.379 179.201 176.870 -0.080 0.000 1.094 143 L CA 0.822 55.623 54.840 -0.065 0.000 0.763 143 L CB -0.374 41.656 42.059 -0.049 0.000 0.908 143 L HN 0.084 nan 8.230 nan 0.000 0.437 144 D N 0.236 120.613 120.400 -0.038 0.000 2.149 144 D HA -0.163 4.317 4.640 -0.266 0.000 0.198 144 D C 1.918 178.202 176.300 -0.026 0.000 0.990 144 D CA 1.043 55.027 54.000 -0.028 0.000 0.839 144 D CB -0.269 40.524 40.800 -0.013 0.000 0.948 144 D HN 0.302 nan 8.370 nan 0.000 0.460 145 N N 0.549 119.248 118.700 -0.001 0.000 2.188 145 N HA -0.104 4.476 4.740 -0.266 0.000 0.184 145 N C 1.929 177.433 175.510 -0.011 0.000 1.018 145 N CA 0.224 53.306 53.050 0.052 0.000 0.858 145 N CB -0.426 38.136 38.487 0.126 0.000 0.989 145 N HN 0.186 nan 8.380 nan 0.000 0.426 146 L N 1.896 122.943 121.223 -0.293 0.000 2.042 146 L HA -0.129 4.051 4.340 -0.266 0.000 0.210 146 L C 1.845 178.520 176.870 -0.324 0.000 1.076 146 L CA 1.757 56.095 54.840 -0.837 0.000 0.749 146 L CB -0.601 40.608 42.059 -1.417 0.000 0.893 146 L HN 0.127 nan 8.230 nan 0.000 0.432 147 E N -0.446 119.648 120.200 -0.177 0.000 2.077 147 E HA -0.226 3.964 4.350 -0.266 0.000 0.193 147 E C 2.286 178.868 176.600 -0.029 0.000 0.989 147 E CA 1.604 57.961 56.400 -0.072 0.000 0.800 147 E CB -0.303 29.373 29.700 -0.040 0.000 0.746 147 E HN 0.539 nan 8.360 nan 0.000 0.452 148 L N 0.160 121.379 121.223 -0.007 0.000 2.083 148 L HA -0.166 4.014 4.340 -0.266 0.000 0.209 148 L C 2.430 179.318 176.870 0.030 0.000 1.083 148 L CA 0.859 55.707 54.840 0.014 0.000 0.752 148 L CB -0.362 41.716 42.059 0.032 0.000 0.899 148 L HN 0.142 nan 8.230 nan 0.000 0.433 149 F N 0.714 120.617 119.950 -0.078 0.000 2.095 149 F HA -0.250 4.124 4.527 -0.256 0.000 0.298 149 F C 2.183 177.940 175.800 -0.072 0.000 1.104 149 F CA 1.599 59.563 58.000 -0.059 0.000 1.232 149 F CB -0.174 38.788 39.000 -0.064 0.000 0.987 149 F HN -0.127 nan 8.300 nan 0.000 0.475 150 L N -0.583 120.621 121.223 -0.031 0.000 2.046 150 L HA -0.229 3.952 4.340 -0.266 0.000 0.208 150 L C 2.427 179.210 176.870 -0.146 0.000 1.077 150 L CA 1.069 55.847 54.840 -0.104 0.000 0.747 150 L CB -0.921 41.135 42.059 -0.005 0.000 0.896 150 L HN 0.036 nan 8.230 nan 0.000 0.432 151 V N -0.055 119.800 119.914 -0.098 0.000 2.332 151 V HA -0.282 3.678 4.120 -0.266 0.000 0.248 151 V C 2.475 178.499 176.094 -0.116 0.000 1.055 151 V CA 1.806 64.057 62.300 -0.083 0.000 1.038 151 V CB -0.583 31.210 31.823 -0.050 0.000 0.651 151 V HN 0.431 nan 8.190 nan 0.000 0.450 152 R N 0.156 120.561 120.500 -0.160 0.000 2.275 152 R HA -0.059 4.121 4.340 -0.266 0.000 0.199 152 R C 1.921 178.087 176.300 -0.224 0.000 0.989 152 R CA 0.978 56.980 56.100 -0.163 0.000 1.016 152 R CB -0.023 30.198 30.300 -0.131 0.000 0.918 152 R HN 0.811 nan 8.270 nan 0.000 0.473 153 E N -0.261 119.748 120.200 -0.318 0.000 2.472 153 E HA 0.094 4.284 4.350 -0.266 0.000 0.196 153 E C 0.126 176.626 176.600 -0.166 0.000 1.033 153 E CA -0.148 56.079 56.400 -0.289 0.000 0.886 153 E CB 0.183 29.615 29.700 -0.448 0.000 0.944 153 E HN -0.169 nan 8.360 nan 0.000 0.492 154 T N 0.000 114.473 114.554 -0.135 0.000 3.816 154 T HA 0.000 4.190 4.350 -0.266 0.000 0.228 154 T CA 0.000 62.051 62.100 -0.082 0.000 1.349 154 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 154 T HN 0.000 nan 8.240 nan 0.000 0.658