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 1ht2_1_D DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG HVVIAGDGQA TLGNTVMKGN VKKVRRLYND KVIAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LVKAAVELAK DWRTDRMLRK LEALLAVADE DATA SEQUENCE TASLIITGNG DVVQPENDLI AIGSGGPYAQ AAARALLENT ELSAREIAEK DATA SEQUENCE ALDIAGDICI YTNHFHTIEE LSYK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.724 174.700 0.040 0.000 1.109 1 T CA 0.000 62.119 62.100 0.031 0.000 1.349 1 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 2 T N 2.673 117.247 114.554 0.034 0.000 3.170 2 T HA 0.530 4.880 4.350 0.000 0.000 0.315 2 T C -1.082 173.638 174.700 0.033 0.000 0.967 2 T CA -0.673 61.451 62.100 0.039 0.000 1.024 2 T CB 0.662 69.569 68.868 0.066 0.000 1.018 2 T HN 0.692 nan 8.240 nan 0.000 0.449 3 I N 3.889 124.471 120.570 0.021 0.000 2.362 3 I HA 0.532 4.702 4.170 0.000 0.000 0.289 3 I C -0.179 175.953 176.117 0.025 0.000 0.994 3 I CA -1.040 60.276 61.300 0.027 0.000 1.158 3 I CB 1.464 39.483 38.000 0.032 0.000 1.315 3 I HN 0.342 nan 8.210 nan 0.000 0.451 4 V N 4.448 124.376 119.914 0.024 0.000 2.487 4 V HA 0.547 4.667 4.120 0.000 0.000 0.298 4 V C 0.062 176.166 176.094 0.017 0.000 1.028 4 V CA -0.605 61.705 62.300 0.016 0.000 0.860 4 V CB 1.809 33.636 31.823 0.006 0.000 0.991 4 V HN 0.801 nan 8.190 nan 0.000 0.427 5 S N 3.475 119.188 115.700 0.021 0.000 2.502 5 S HA 0.868 5.338 4.470 0.000 0.000 0.304 5 S C -0.963 173.653 174.600 0.027 0.000 1.097 5 S CA -0.381 57.835 58.200 0.028 0.000 1.045 5 S CB 1.551 64.774 63.200 0.038 0.000 1.019 5 S HN 0.560 nan 8.310 nan 0.000 0.481 6 V N 4.849 124.781 119.914 0.031 0.000 2.876 6 V HA 0.667 4.787 4.120 0.000 0.000 0.312 6 V C -0.334 175.795 176.094 0.058 0.000 1.085 6 V CA -0.926 61.395 62.300 0.035 0.000 0.945 6 V CB 2.170 34.006 31.823 0.021 0.000 1.017 6 V HN 0.867 nan 8.190 nan 0.000 0.428 7 R N 2.945 123.484 120.500 0.065 0.000 2.532 7 R HA 0.763 5.103 4.340 0.000 0.000 0.297 7 R C -1.064 175.282 176.300 0.076 0.000 0.984 7 R CA -0.685 55.472 56.100 0.095 0.000 0.884 7 R CB 1.625 31.990 30.300 0.108 0.000 1.182 7 R HN 0.837 nan 8.270 nan 0.000 0.442 8 R N 3.263 123.810 120.500 0.078 0.000 2.633 8 R HA 0.138 4.478 4.340 0.000 0.000 0.256 8 R C -1.192 175.107 176.300 -0.001 0.000 1.131 8 R CA -0.629 55.494 56.100 0.040 0.000 0.994 8 R CB 1.107 31.429 30.300 0.037 0.000 1.261 8 R HN 0.889 nan 8.270 nan 0.000 0.446 9 N N 1.836 120.500 118.700 -0.060 0.000 2.641 9 N HA -0.180 4.560 4.740 0.000 0.000 0.267 9 N C 0.346 175.611 175.510 -0.408 0.000 1.087 9 N CA 1.531 54.482 53.050 -0.164 0.000 0.731 9 N CB -1.022 37.397 38.487 -0.115 0.000 0.886 9 N HN 1.082 nan 8.380 nan 0.000 0.547 10 G N 0.127 108.641 108.800 -0.476 0.000 2.341 10 G HA2 -0.320 3.640 3.960 0.000 0.000 0.292 10 G HA3 -0.320 3.640 3.960 0.000 0.000 0.292 10 G C -0.339 173.842 174.900 -1.199 0.000 1.021 10 G CA 0.957 45.406 45.100 -1.085 0.000 0.905 10 G HN 0.905 nan 8.290 nan 0.000 0.508 11 H N -2.085 116.750 119.070 -0.392 0.000 2.930 11 H HA 0.683 5.239 4.556 0.000 0.000 0.371 11 H C -0.761 174.621 175.328 0.091 0.000 1.169 11 H CA -0.392 55.588 56.048 -0.113 0.000 1.157 11 H CB 2.203 31.913 29.762 -0.085 0.000 1.789 11 H HN 0.497 nan 8.280 nan 0.000 0.547 12 V N 3.806 123.893 119.914 0.289 0.000 2.559 12 V HA 0.402 4.522 4.120 0.000 0.000 0.289 12 V C -0.974 175.189 176.094 0.115 0.000 1.036 12 V CA -0.597 61.822 62.300 0.197 0.000 0.887 12 V CB 1.066 33.021 31.823 0.220 0.000 1.022 12 V HN 0.589 nan 8.190 nan 0.000 0.442 13 V N 5.375 125.326 119.914 0.063 0.000 2.732 13 V HA 0.831 4.951 4.120 0.000 0.000 0.310 13 V C -0.702 175.408 176.094 0.026 0.000 1.053 13 V CA -0.620 61.695 62.300 0.025 0.000 0.957 13 V CB 1.932 33.746 31.823 -0.014 0.000 1.018 13 V HN 0.678 nan 8.190 nan 0.000 0.452 14 I N 3.242 123.824 120.570 0.020 0.000 2.466 14 I HA 0.861 5.031 4.170 0.000 0.000 0.289 14 I C 0.246 176.373 176.117 0.017 0.000 1.026 14 I CA -0.303 61.014 61.300 0.028 0.000 1.078 14 I CB 1.481 39.507 38.000 0.043 0.000 1.249 14 I HN 1.132 nan 8.210 nan 0.000 0.429 15 A N 3.988 126.815 122.820 0.012 0.000 2.435 15 A HA 1.004 5.324 4.320 0.000 0.000 0.304 15 A C -0.388 177.220 177.584 0.039 0.000 1.064 15 A CA -0.389 51.651 52.037 0.006 0.000 0.727 15 A CB 1.664 20.631 19.000 -0.054 0.000 1.284 15 A HN 0.816 nan 8.150 nan 0.000 0.415 16 G N 0.551 109.397 108.800 0.077 0.000 2.690 16 G HA2 0.599 4.559 3.960 0.000 0.000 0.291 16 G HA3 0.599 4.559 3.960 0.000 0.000 0.291 16 G C -1.189 173.809 174.900 0.163 0.000 1.403 16 G CA -0.252 44.906 45.100 0.096 0.000 0.864 16 G HN 0.863 nan 8.290 nan 0.000 0.480 17 D N -1.192 119.290 120.400 0.136 0.000 2.511 17 D HA 0.521 5.161 4.640 0.000 0.000 0.276 17 D C 0.672 177.083 176.300 0.186 0.000 1.220 17 D CA -0.161 53.922 54.000 0.138 0.000 1.077 17 D CB 1.566 42.403 40.800 0.061 0.000 1.126 17 D HN 0.747 nan 8.370 nan 0.000 0.583 18 G N -0.819 108.107 108.800 0.210 0.000 4.543 18 G HA2 0.124 4.084 3.960 0.000 0.000 0.286 18 G HA3 0.124 4.084 3.960 0.000 0.000 0.286 18 G C -0.180 174.704 174.900 -0.026 0.000 1.112 18 G CA -0.354 44.821 45.100 0.124 0.000 0.870 18 G HN 0.448 nan 8.290 nan 0.000 0.540 19 Q N 0.636 120.441 119.800 0.008 0.000 2.274 19 Q HA 0.734 5.074 4.340 0.000 0.000 0.260 19 Q C -0.955 175.049 176.000 0.007 0.000 0.974 19 Q CA -0.680 55.124 55.803 0.002 0.000 0.876 19 Q CB 1.917 30.675 28.738 0.033 0.000 1.297 19 Q HN 0.207 nan 8.270 nan 0.000 0.446 20 A N 2.796 125.619 122.820 0.005 0.000 2.343 20 A HA 0.702 5.022 4.320 0.000 0.000 0.308 20 A C -0.902 176.704 177.584 0.037 0.000 1.092 20 A CA -0.496 51.547 52.037 0.010 0.000 0.751 20 A CB 1.828 20.825 19.000 -0.006 0.000 1.203 20 A HN 0.721 nan 8.150 nan 0.000 0.452 21 T N 1.327 115.918 114.554 0.062 0.000 2.942 21 T HA 0.735 5.085 4.350 0.000 0.000 0.289 21 T C -0.784 173.953 174.700 0.062 0.000 1.044 21 T CA -0.489 61.668 62.100 0.095 0.000 1.023 21 T CB 1.489 70.496 68.868 0.232 0.000 1.123 21 T HN 0.713 nan 8.240 nan 0.000 0.512 22 L N 1.332 122.595 121.223 0.067 0.000 2.620 22 L HA 0.522 4.862 4.340 0.000 0.000 0.261 22 L C 0.576 177.480 176.870 0.057 0.000 0.978 22 L CA 0.294 55.161 54.840 0.045 0.000 0.897 22 L CB 0.022 42.097 42.059 0.028 0.000 1.207 22 L HN 1.004 nan 8.230 nan 0.000 0.425 23 G N 3.703 112.543 108.800 0.067 0.000 2.609 23 G HA2 -0.329 3.631 3.960 0.000 0.000 0.288 23 G HA3 -0.329 3.631 3.960 0.000 0.000 0.288 23 G C 0.365 175.330 174.900 0.108 0.000 1.211 23 G CA 0.423 45.567 45.100 0.072 0.000 0.963 23 G HN 0.614 nan 8.290 nan 0.000 0.541 24 N N 2.127 120.870 118.700 0.070 0.000 2.282 24 N HA 0.316 5.056 4.740 0.000 0.000 0.240 24 N C 0.263 175.792 175.510 0.031 0.000 1.182 24 N CA 1.074 54.157 53.050 0.054 0.000 0.874 24 N CB 1.216 39.721 38.487 0.031 0.000 1.126 24 N HN 1.099 nan 8.380 nan 0.000 0.516 25 T N -3.059 111.520 114.554 0.042 0.000 2.883 25 T HA 0.486 4.836 4.350 0.000 0.000 0.301 25 T C -0.421 174.299 174.700 0.034 0.000 1.158 25 T CA -0.630 61.485 62.100 0.025 0.000 1.007 25 T CB 1.942 70.820 68.868 0.016 0.000 1.186 25 T HN -0.224 nan 8.240 nan 0.000 0.499 26 V N 3.733 123.659 119.914 0.019 0.000 2.461 26 V HA 0.300 4.420 4.120 0.000 0.000 0.275 26 V C 1.524 177.622 176.094 0.007 0.000 1.047 26 V CA -0.624 61.687 62.300 0.017 0.000 0.955 26 V CB 0.785 32.611 31.823 0.005 0.000 0.988 26 V HN 1.064 nan 8.190 nan 0.000 0.471 27 M N 3.845 123.449 119.600 0.008 0.000 2.095 27 M HA 0.136 4.616 4.480 0.000 0.000 0.257 27 M C 1.122 177.412 176.300 -0.017 0.000 1.089 27 M CA 1.611 56.910 55.300 -0.001 0.000 1.138 27 M CB 0.260 32.863 32.600 0.004 0.000 1.303 27 M HN 0.571 nan 8.290 nan 0.000 0.422 28 K N -1.108 119.275 120.400 -0.028 0.000 2.238 28 K HA 0.435 4.755 4.320 0.000 0.000 0.239 28 K C -0.101 176.449 176.600 -0.084 0.000 0.987 28 K CA -0.067 56.184 56.287 -0.060 0.000 0.857 28 K CB 1.765 34.227 32.500 -0.064 0.000 1.154 28 K HN 0.327 nan 8.250 nan 0.000 0.439 29 G N 0.636 109.350 108.800 -0.145 0.000 3.829 29 G HA2 0.077 4.037 3.960 0.000 0.000 0.279 29 G HA3 0.077 4.037 3.960 0.000 0.000 0.279 29 G C -0.618 174.039 174.900 -0.404 0.000 1.008 29 G CA -0.379 44.617 45.100 -0.174 0.000 0.840 29 G HN 0.794 nan 8.290 nan 0.000 0.474 30 N N -0.343 118.038 118.700 -0.532 0.000 2.666 30 N HA 0.244 4.984 4.740 0.000 0.000 0.253 30 N C -1.067 174.109 175.510 -0.556 0.000 1.621 30 N CA -0.559 51.803 53.050 -1.146 0.000 0.785 30 N CB 1.432 39.191 38.487 -1.213 0.000 1.332 30 N HN -0.138 nan 8.380 nan 0.000 0.514 31 V N 1.091 120.853 119.914 -0.253 0.000 2.432 31 V HA 0.127 4.247 4.120 0.000 0.000 0.271 31 V C 0.793 176.938 176.094 0.085 0.000 1.046 31 V CA -0.449 61.820 62.300 -0.052 0.000 0.945 31 V CB 1.145 32.947 31.823 -0.036 0.000 0.992 31 V HN 0.467 nan 8.190 nan 0.000 0.471 32 K N 4.855 125.340 120.400 0.141 0.000 2.166 32 K HA 0.124 4.444 4.320 0.000 0.000 0.273 32 K C 0.847 177.559 176.600 0.188 0.000 1.095 32 K CA 0.059 56.472 56.287 0.209 0.000 0.985 32 K CB 0.033 32.649 32.500 0.193 0.000 1.172 32 K HN 0.605 nan 8.250 nan 0.000 0.401 33 K N 1.503 121.973 120.400 0.117 0.000 2.400 33 K HA 0.066 4.386 4.320 0.000 0.000 0.194 33 K C -0.248 176.446 176.600 0.156 0.000 1.033 33 K CA 0.178 56.446 56.287 -0.032 0.000 1.021 33 K CB 0.669 33.092 32.500 -0.130 0.000 0.808 33 K HN 0.228 nan 8.250 nan 0.000 0.505 34 V N 2.885 122.906 119.914 0.177 0.000 2.531 34 V HA 0.334 4.454 4.120 0.000 0.000 0.301 34 V C -0.059 176.081 176.094 0.076 0.000 1.034 34 V CA -0.993 61.394 62.300 0.144 0.000 0.865 34 V CB 1.569 33.443 31.823 0.084 0.000 0.995 34 V HN 0.242 nan 8.190 nan 0.000 0.424 35 R N 4.180 124.667 120.500 -0.023 0.000 3.416 35 R HA 0.800 5.140 4.340 0.000 0.000 0.236 35 R C -0.802 175.408 176.300 -0.151 0.000 1.576 35 R CA -1.073 54.962 56.100 -0.108 0.000 1.011 35 R CB 1.745 31.919 30.300 -0.210 0.000 1.670 35 R HN 0.502 nan 8.270 nan 0.000 0.519 36 R N -0.619 119.772 120.500 -0.182 0.000 2.906 36 R HA 0.736 5.076 4.340 0.000 0.000 0.258 36 R C -1.053 175.158 176.300 -0.148 0.000 1.156 36 R CA -0.898 55.126 56.100 -0.128 0.000 0.996 36 R CB 2.167 32.431 30.300 -0.060 0.000 1.259 36 R HN 0.676 nan 8.270 nan 0.000 0.462 37 L N -3.147 118.048 121.223 -0.047 0.000 3.055 37 L HA 0.373 4.713 4.340 0.000 0.000 0.260 37 L C -1.293 175.657 176.870 0.132 0.000 0.986 37 L CA -1.113 53.733 54.840 0.011 0.000 1.009 37 L CB 0.830 42.888 42.059 -0.000 0.000 1.508 37 L HN 0.689 nan 8.230 nan 0.000 0.407 38 Y N 2.054 122.327 120.300 -0.045 0.000 3.004 38 Y HA -0.236 4.314 4.550 0.000 0.000 0.160 38 Y C 0.728 176.604 175.900 -0.041 0.000 1.739 38 Y CA 1.381 59.449 58.100 -0.054 0.000 0.959 38 Y CB -1.422 36.986 38.460 -0.086 0.000 1.460 38 Y HN 1.026 nan 8.280 nan 0.000 0.385 39 N N 1.456 120.063 118.700 -0.155 0.000 2.747 39 N HA -0.222 4.518 4.740 0.000 0.000 0.249 39 N C -0.105 175.360 175.510 -0.076 0.000 1.107 39 N CA 1.789 54.741 53.050 -0.163 0.000 0.707 39 N CB -0.836 37.478 38.487 -0.287 0.000 1.054 39 N HN 0.731 nan 8.380 nan 0.000 0.555 40 D N -2.411 117.972 120.400 -0.027 0.000 2.955 40 D HA -0.242 4.398 4.640 0.000 0.000 0.226 40 D C 0.877 177.186 176.300 0.015 0.000 1.178 40 D CA 1.579 55.575 54.000 -0.005 0.000 0.808 40 D CB -0.661 40.130 40.800 -0.014 0.000 1.099 40 D HN 0.675 nan 8.370 nan 0.000 0.421 41 K N -0.749 119.671 120.400 0.033 0.000 2.211 41 K HA 0.119 4.439 4.320 0.000 0.000 0.201 41 K C 0.584 177.233 176.600 0.081 0.000 1.052 41 K CA 0.567 56.887 56.287 0.055 0.000 0.973 41 K CB 0.801 33.342 32.500 0.067 0.000 0.766 41 K HN 0.034 nan 8.250 nan 0.000 0.466 42 V N 4.828 124.810 119.914 0.114 0.000 2.350 42 V HA 0.184 4.304 4.120 0.000 0.000 0.276 42 V C 0.005 176.140 176.094 0.069 0.000 1.028 42 V CA -0.932 61.437 62.300 0.114 0.000 0.860 42 V CB 0.979 32.905 31.823 0.172 0.000 0.990 42 V HN 0.142 nan 8.190 nan 0.000 0.453 43 I N 2.503 123.104 120.570 0.050 0.000 2.577 43 I HA 1.010 5.180 4.170 0.000 0.000 0.305 43 I C -0.105 176.013 176.117 0.001 0.000 0.986 43 I CA -0.692 60.613 61.300 0.008 0.000 1.189 43 I CB 1.461 39.473 38.000 0.020 0.000 1.355 43 I HN 0.659 nan 8.210 nan 0.000 0.476 44 A N 2.825 125.607 122.820 -0.063 0.000 2.612 44 A HA 0.900 5.220 4.320 0.000 0.000 0.293 44 A C -0.543 177.060 177.584 0.032 0.000 1.075 44 A CA -0.079 51.934 52.037 -0.040 0.000 0.680 44 A CB 1.360 20.265 19.000 -0.158 0.000 1.279 44 A HN 1.315 nan 8.150 nan 0.000 0.411 45 G N -0.897 108.031 108.800 0.213 0.000 2.733 45 G HA2 0.994 4.954 3.960 0.000 0.000 0.288 45 G HA3 0.994 4.954 3.960 0.000 0.000 0.288 45 G C -0.977 174.283 174.900 0.599 0.000 1.373 45 G CA -0.055 45.253 45.100 0.347 0.000 0.895 45 G HN 1.995 nan 8.290 nan 0.000 0.479 46 F N -2.623 117.440 119.950 0.188 0.000 3.122 46 F HA 0.862 5.389 4.527 0.000 0.000 0.325 46 F C -1.033 174.822 175.800 0.091 0.000 1.162 46 F CA -1.591 56.494 58.000 0.141 0.000 0.876 46 F CB 1.210 40.295 39.000 0.142 0.000 1.429 46 F HN 1.271 nan 8.300 nan 0.000 0.484 47 A N 0.678 123.455 122.820 -0.073 0.000 2.466 47 A HA 0.868 5.188 4.320 0.000 0.000 0.284 47 A C -0.360 177.241 177.584 0.027 0.000 1.049 47 A CA 0.130 52.062 52.037 -0.175 0.000 0.760 47 A CB 0.712 19.667 19.000 -0.075 0.000 1.274 47 A HN 2.560 nan 8.150 nan 0.000 0.412 48 G N 0.602 109.412 108.800 0.016 0.000 2.513 48 G HA2 0.586 4.546 3.960 0.000 0.000 0.182 48 G HA3 0.586 4.546 3.960 0.000 0.000 0.182 48 G C 0.409 175.397 174.900 0.147 0.000 1.190 48 G CA 0.426 45.600 45.100 0.123 0.000 0.987 48 G HN 1.595 nan 8.290 nan 0.000 0.479 49 G N -1.418 107.491 108.800 0.181 0.000 2.468 49 G HA2 0.431 4.391 3.960 0.000 0.000 0.264 49 G HA3 0.431 4.391 3.960 0.000 0.000 0.264 49 G C 0.763 175.838 174.900 0.292 0.000 1.460 49 G CA 1.397 46.600 45.100 0.171 0.000 1.060 49 G HN 1.085 nan 8.290 nan 0.000 0.543 50 T N -0.589 114.121 114.554 0.260 0.000 2.975 50 T HA 0.386 4.736 4.350 0.000 0.000 0.261 50 T C 1.904 176.848 174.700 0.407 0.000 0.984 50 T CA 0.679 62.995 62.100 0.360 0.000 0.911 50 T CB 0.669 69.704 68.868 0.279 0.000 1.127 50 T HN 0.550 nan 8.240 nan 0.000 0.514 51 A N 1.384 124.357 122.820 0.256 0.000 1.993 51 A HA 0.158 4.478 4.320 0.000 0.000 0.207 51 A C 1.756 179.436 177.584 0.159 0.000 1.224 51 A CA 0.464 52.629 52.037 0.213 0.000 0.749 51 A CB -0.163 18.860 19.000 0.038 0.000 0.884 51 A HN 0.194 nan 8.150 nan 0.000 0.467 52 D N 1.022 121.471 120.400 0.082 0.000 2.190 52 D HA -0.110 4.530 4.640 0.000 0.000 0.200 52 D C 2.060 178.262 176.300 -0.163 0.000 0.992 52 D CA 1.428 55.410 54.000 -0.030 0.000 0.854 52 D CB -0.274 40.531 40.800 0.009 0.000 0.936 52 D HN 0.436 nan 8.370 nan 0.000 0.462 53 A N 0.070 122.815 122.820 -0.125 0.000 1.873 53 A HA -0.143 4.177 4.320 0.000 0.000 0.215 53 A C 2.039 179.463 177.584 -0.266 0.000 1.186 53 A CA 0.917 52.663 52.037 -0.485 0.000 0.616 53 A CB -0.897 17.777 19.000 -0.542 0.000 0.823 53 A HN 0.124 nan 8.150 nan 0.000 0.442 54 F N 0.749 120.631 119.950 -0.114 0.000 2.051 54 F HA -0.153 4.374 4.527 0.000 0.000 0.296 54 F C 2.850 178.600 175.800 -0.083 0.000 1.122 54 F CA 2.099 60.073 58.000 -0.042 0.000 1.201 54 F CB -1.056 37.933 39.000 -0.019 0.000 0.978 54 F HN 0.141 nan 8.300 nan 0.000 0.472 55 T N 0.564 115.165 114.554 0.077 0.000 2.759 55 T HA -0.162 4.188 4.350 0.000 0.000 0.269 55 T C 2.171 176.766 174.700 -0.175 0.000 1.042 55 T CA 1.240 63.316 62.100 -0.042 0.000 1.140 55 T CB -0.465 68.359 68.868 -0.074 0.000 0.864 55 T HN 0.153 nan 8.240 nan 0.000 0.455 56 L N -0.824 120.196 121.223 -0.338 0.000 2.095 56 L HA 0.107 4.447 4.340 0.000 0.000 0.204 56 L C 2.134 178.754 176.870 -0.416 0.000 1.080 56 L CA 0.982 55.488 54.840 -0.557 0.000 0.759 56 L CB -0.313 41.210 42.059 -0.893 0.000 0.914 56 L HN 0.188 nan 8.230 nan 0.000 0.439 57 F N 0.125 119.924 119.950 -0.252 0.000 2.367 57 F HA -0.085 4.442 4.527 0.000 0.000 0.298 57 F C 2.484 178.271 175.800 -0.022 0.000 1.094 57 F CA 0.722 58.629 58.000 -0.156 0.000 1.409 57 F CB -0.346 38.490 39.000 -0.273 0.000 1.064 57 F HN 0.058 nan 8.300 nan 0.000 0.528 58 E N -0.059 120.212 120.200 0.118 0.000 2.106 58 E HA -0.186 4.164 4.350 0.000 0.000 0.192 58 E C 2.097 178.747 176.600 0.083 0.000 0.984 58 E CA 0.663 57.122 56.400 0.097 0.000 0.806 58 E CB -0.208 29.545 29.700 0.088 0.000 0.750 58 E HN 0.210 nan 8.360 nan 0.000 0.458 59 L N 0.031 121.285 121.223 0.052 0.000 2.291 59 L HA -0.052 4.288 4.340 0.000 0.000 0.214 59 L C 1.681 178.608 176.870 0.096 0.000 1.120 59 L CA 1.381 56.246 54.840 0.042 0.000 0.799 59 L CB -0.376 41.676 42.059 -0.013 0.000 0.925 59 L HN 0.114 nan 8.230 nan 0.000 0.446 60 F N -0.020 119.908 119.950 -0.036 0.000 2.293 60 F HA -0.023 4.504 4.527 0.000 0.000 0.297 60 F C 2.308 178.094 175.800 -0.023 0.000 1.089 60 F CA 1.024 59.010 58.000 -0.025 0.000 1.377 60 F CB -0.038 38.981 39.000 0.033 0.000 1.051 60 F HN 0.129 nan 8.300 nan 0.000 0.511 61 E N 0.312 120.557 120.200 0.075 0.000 2.038 61 E HA -0.240 4.110 4.350 0.000 0.000 0.195 61 E C 2.412 179.004 176.600 -0.014 0.000 1.000 61 E CA 1.355 57.773 56.400 0.031 0.000 0.803 61 E CB -0.388 29.368 29.700 0.093 0.000 0.750 61 E HN 0.407 nan 8.360 nan 0.000 0.448 62 R N 0.638 121.142 120.500 0.008 0.000 2.070 62 R HA -0.100 4.240 4.340 0.000 0.000 0.232 62 R C 2.421 178.705 176.300 -0.027 0.000 1.138 62 R CA 1.162 57.272 56.100 0.016 0.000 0.936 62 R CB -0.079 30.239 30.300 0.031 0.000 0.839 62 R HN -0.032 nan 8.270 nan 0.000 0.429 63 K N 0.833 121.195 120.400 -0.063 0.000 2.077 63 K HA -0.228 4.092 4.320 0.000 0.000 0.213 63 K C 2.119 178.632 176.600 -0.145 0.000 1.051 63 K CA 1.525 57.774 56.287 -0.064 0.000 0.929 63 K CB -0.666 31.762 32.500 -0.121 0.000 0.715 63 K HN 0.239 nan 8.250 nan 0.000 0.451 64 L N 1.135 122.080 121.223 -0.464 0.000 1.990 64 L HA -0.235 4.105 4.340 0.000 0.000 0.213 64 L C 2.494 179.161 176.870 -0.338 0.000 1.072 64 L CA 1.943 56.342 54.840 -0.734 0.000 0.755 64 L CB -0.599 40.407 42.059 -1.754 0.000 0.889 64 L HN 0.389 nan 8.230 nan 0.000 0.432 65 E N -0.366 119.818 120.200 -0.026 0.000 2.482 65 E HA -0.227 4.123 4.350 0.000 0.000 0.196 65 E C 2.004 178.653 176.600 0.082 0.000 1.047 65 E CA 0.626 57.170 56.400 0.240 0.000 0.869 65 E CB -0.153 29.747 29.700 0.333 0.000 0.836 65 E HN 0.543 nan 8.360 nan 0.000 0.520 66 M N 0.468 120.097 119.600 0.049 0.000 2.495 66 M HA 0.064 4.544 4.480 0.000 0.000 0.237 66 M C -0.392 175.814 176.300 -0.155 0.000 1.131 66 M CA 0.625 55.929 55.300 0.007 0.000 1.032 66 M CB 0.388 33.046 32.600 0.097 0.000 1.513 66 M HN 0.072 nan 8.290 nan 0.000 0.488 67 H N 0.159 119.201 119.070 -0.047 0.000 2.946 67 H HA 0.224 4.780 4.556 0.000 0.000 0.217 67 H C -0.854 174.464 175.328 -0.017 0.000 1.393 67 H CA -0.462 55.563 56.048 -0.039 0.000 1.306 67 H CB 0.058 29.784 29.762 -0.059 0.000 2.062 67 H HN 0.236 nan 8.280 nan 0.000 0.520 68 Q N 0.878 120.723 119.800 0.074 0.000 2.335 68 Q HA -0.256 4.084 4.340 0.000 0.000 0.354 68 Q C 1.407 177.485 176.000 0.130 0.000 1.217 68 Q CA 0.927 56.795 55.803 0.108 0.000 1.142 68 Q CB -0.858 27.927 28.738 0.078 0.000 1.283 68 Q HN 1.005 nan 8.270 nan 0.000 0.297 69 G N 1.111 109.988 108.800 0.128 0.000 2.296 69 G HA2 -0.401 3.559 3.960 0.000 0.000 0.284 69 G HA3 -0.401 3.559 3.960 0.000 0.000 0.284 69 G C 0.170 175.052 174.900 -0.030 0.000 1.014 69 G CA 0.869 45.990 45.100 0.035 0.000 0.686 69 G HN 0.835 nan 8.290 nan 0.000 0.540 70 H N 1.132 120.171 119.070 -0.052 0.000 3.289 70 H HA 0.136 4.692 4.556 0.000 0.000 0.248 70 H C 1.665 176.943 175.328 -0.084 0.000 1.175 70 H CA 0.027 56.052 56.048 -0.038 0.000 1.496 70 H CB 0.150 29.910 29.762 -0.004 0.000 1.571 70 H HN 0.134 nan 8.280 nan 0.000 0.495 71 L N 5.869 127.010 121.223 -0.137 0.000 1.997 71 L HA -0.238 4.102 4.340 0.000 0.000 0.216 71 L C 2.024 178.944 176.870 0.084 0.000 1.074 71 L CA 1.663 56.472 54.840 -0.052 0.000 0.763 71 L CB -0.795 41.243 42.059 -0.034 0.000 0.890 71 L HN 0.460 nan 8.230 nan 0.000 0.434 72 V N -0.140 119.838 119.914 0.107 0.000 2.332 72 V HA -0.263 3.857 4.120 0.000 0.000 0.248 72 V C 2.717 178.935 176.094 0.208 0.000 1.055 72 V CA 1.809 64.233 62.300 0.205 0.000 1.038 72 V CB -0.827 31.160 31.823 0.273 0.000 0.651 72 V HN 0.352 nan 8.190 nan 0.000 0.450 73 K N 0.440 121.008 120.400 0.280 0.000 2.044 73 K HA 0.089 4.409 4.320 0.000 0.000 0.204 73 K C 2.316 178.849 176.600 -0.111 0.000 1.049 73 K CA 1.537 57.825 56.287 0.002 0.000 0.945 73 K CB -0.763 31.680 32.500 -0.095 0.000 0.724 73 K HN 0.431 nan 8.250 nan 0.000 0.440 74 A N 1.053 123.818 122.820 -0.093 0.000 1.940 74 A HA -0.136 4.184 4.320 0.000 0.000 0.219 74 A C 2.325 179.918 177.584 0.015 0.000 1.176 74 A CA 2.241 54.157 52.037 -0.203 0.000 0.631 74 A CB -0.584 18.172 19.000 -0.407 0.000 0.814 74 A HN 0.334 nan 8.150 nan 0.000 0.446 75 A N -0.824 122.124 122.820 0.213 0.000 1.841 75 A HA -0.000 4.320 4.320 0.000 0.000 0.214 75 A C 2.267 179.949 177.584 0.162 0.000 1.195 75 A CA 1.602 53.859 52.037 0.366 0.000 0.611 75 A CB -1.288 17.890 19.000 0.296 0.000 0.835 75 A HN 0.842 nan 8.150 nan 0.000 0.443 76 V N 0.075 120.040 119.914 0.085 0.000 2.546 76 V HA -0.234 3.886 4.120 0.000 0.000 0.254 76 V C 2.432 178.534 176.094 0.014 0.000 1.076 76 V CA 2.794 65.118 62.300 0.040 0.000 1.087 76 V CB -0.515 31.316 31.823 0.012 0.000 0.674 76 V HN 0.602 nan 8.190 nan 0.000 0.470 77 E N -0.323 119.858 120.200 -0.033 0.000 2.051 77 E HA -0.133 4.217 4.350 0.000 0.000 0.189 77 E C 2.073 178.688 176.600 0.025 0.000 0.979 77 E CA 1.450 57.809 56.400 -0.068 0.000 0.803 77 E CB -0.477 29.073 29.700 -0.249 0.000 0.761 77 E HN 0.549 nan 8.360 nan 0.000 0.451 78 L N 1.355 122.630 121.223 0.087 0.000 1.971 78 L HA -0.184 4.156 4.340 0.000 0.000 0.215 78 L C 2.249 179.225 176.870 0.178 0.000 1.072 78 L CA 2.766 57.690 54.840 0.140 0.000 0.758 78 L CB -1.206 40.997 42.059 0.239 0.000 0.889 78 L HN 0.088 nan 8.230 nan 0.000 0.433 79 A N -0.907 122.039 122.820 0.209 0.000 2.084 79 A HA -0.245 4.075 4.320 0.000 0.000 0.221 79 A C 2.349 180.038 177.584 0.175 0.000 1.161 79 A CA 1.871 54.062 52.037 0.257 0.000 0.653 79 A CB -0.688 18.396 19.000 0.140 0.000 0.802 79 A HN 0.496 nan 8.150 nan 0.000 0.457 80 K N 0.273 120.741 120.400 0.113 0.000 2.001 80 K HA -0.145 4.175 4.320 0.000 0.000 0.208 80 K C 1.323 177.982 176.600 0.098 0.000 1.048 80 K CA 1.794 58.125 56.287 0.075 0.000 0.932 80 K CB -0.517 32.007 32.500 0.041 0.000 0.715 80 K HN 0.439 nan 8.250 nan 0.000 0.437 81 D N -0.284 120.180 120.400 0.107 0.000 2.144 81 D HA -0.196 4.444 4.640 0.000 0.000 0.199 81 D C 1.686 178.091 176.300 0.174 0.000 0.984 81 D CA 0.581 54.642 54.000 0.103 0.000 0.834 81 D CB -0.350 40.491 40.800 0.069 0.000 0.955 81 D HN 0.298 nan 8.370 nan 0.000 0.465 82 W N 2.256 123.548 121.300 -0.014 0.000 2.318 82 W HA -0.144 4.516 4.660 0.000 0.000 0.313 82 W C 2.032 178.539 176.519 -0.021 0.000 1.221 82 W CA 1.129 58.460 57.345 -0.023 0.000 1.266 82 W CB -0.432 29.006 29.460 -0.037 0.000 1.150 82 W HN -0.071 nan 8.180 nan 0.000 0.496 83 R N -0.758 119.846 120.500 0.174 0.000 2.334 83 R HA 0.032 4.372 4.340 0.000 0.000 0.216 83 R C 1.151 177.477 176.300 0.043 0.000 0.905 83 R CA 1.164 57.278 56.100 0.023 0.000 1.064 83 R CB 0.137 30.395 30.300 -0.071 0.000 1.046 83 R HN -0.021 nan 8.270 nan 0.000 0.508 84 T N -0.962 113.637 114.554 0.075 0.000 2.955 84 T HA 0.060 4.410 4.350 0.000 0.000 0.251 84 T C -0.153 174.579 174.700 0.054 0.000 1.002 84 T CA -0.074 62.057 62.100 0.051 0.000 0.970 84 T CB 0.498 69.392 68.868 0.044 0.000 1.091 84 T HN 0.100 nan 8.240 nan 0.000 0.495 85 D N 1.551 121.996 120.400 0.075 0.000 2.373 85 D HA 0.202 4.842 4.640 0.000 0.000 0.227 85 D C 0.942 177.278 176.300 0.060 0.000 1.091 85 D CA -0.282 53.754 54.000 0.059 0.000 0.840 85 D CB 0.997 41.830 40.800 0.054 0.000 1.060 85 D HN 0.114 nan 8.370 nan 0.000 0.502 86 R N 2.567 123.092 120.500 0.043 0.000 2.191 86 R HA -0.256 4.084 4.340 0.000 0.000 0.248 86 R C 2.157 178.482 176.300 0.041 0.000 1.127 86 R CA 1.835 57.957 56.100 0.037 0.000 0.943 86 R CB -0.235 30.080 30.300 0.025 0.000 0.891 86 R HN 0.541 nan 8.270 nan 0.000 0.439 87 M N 0.658 120.277 119.600 0.033 0.000 2.200 87 M HA -0.180 4.300 4.480 0.000 0.000 0.261 87 M C 2.558 178.879 176.300 0.036 0.000 1.074 87 M CA 1.810 57.126 55.300 0.026 0.000 1.098 87 M CB -1.200 31.409 32.600 0.014 0.000 1.268 87 M HN 0.169 nan 8.290 nan 0.000 0.432 88 L N -0.569 120.674 121.223 0.034 0.000 2.137 88 L HA -0.236 4.104 4.340 0.000 0.000 0.213 88 L C 2.630 179.589 176.870 0.147 0.000 1.085 88 L CA 1.320 56.181 54.840 0.034 0.000 0.760 88 L CB -0.844 41.227 42.059 0.021 0.000 0.893 88 L HN 0.402 nan 8.230 nan 0.000 0.434 89 R N 0.400 120.998 120.500 0.164 0.000 2.293 89 R HA -0.128 4.212 4.340 0.000 0.000 0.219 89 R C 1.841 178.230 176.300 0.149 0.000 1.091 89 R CA 0.735 56.948 56.100 0.188 0.000 1.004 89 R CB 0.148 30.510 30.300 0.103 0.000 0.865 89 R HN 0.276 nan 8.270 nan 0.000 0.469 90 K N 0.444 120.913 120.400 0.115 0.000 2.262 90 K HA 0.012 4.332 4.320 0.000 0.000 0.200 90 K C 0.519 177.183 176.600 0.107 0.000 1.049 90 K CA 0.317 56.656 56.287 0.085 0.000 0.979 90 K CB -0.067 32.464 32.500 0.052 0.000 0.773 90 K HN 0.135 nan 8.250 nan 0.000 0.474 91 L N 1.430 122.736 121.223 0.139 0.000 2.305 91 L HA 0.331 4.671 4.340 0.000 0.000 0.281 91 L C -0.102 176.948 176.870 0.300 0.000 1.085 91 L CA -0.699 54.225 54.840 0.140 0.000 0.813 91 L CB 0.392 42.469 42.059 0.029 0.000 1.157 91 L HN 0.063 nan 8.230 nan 0.000 0.436 92 E N 2.378 122.715 120.200 0.228 0.000 2.207 92 E HA 0.955 5.305 4.350 0.000 0.000 0.270 92 E C -0.728 176.034 176.600 0.270 0.000 0.927 92 E CA -1.068 55.494 56.400 0.271 0.000 0.799 92 E CB 2.083 31.855 29.700 0.120 0.000 1.172 92 E HN 0.998 nan 8.360 nan 0.000 0.404 93 A N 2.135 125.171 122.820 0.359 0.000 2.456 93 A HA 0.477 4.797 4.320 0.000 0.000 0.294 93 A C -1.874 175.889 177.584 0.298 0.000 1.057 93 A CA -0.940 51.268 52.037 0.285 0.000 0.623 93 A CB 0.877 20.014 19.000 0.229 0.000 1.338 93 A HN 0.518 nan 8.150 nan 0.000 0.464 94 L N 1.018 122.376 121.223 0.224 0.000 2.462 94 L HA 0.365 4.705 4.340 0.000 0.000 0.255 94 L C -1.422 175.557 176.870 0.181 0.000 1.076 94 L CA -0.474 54.468 54.840 0.169 0.000 0.920 94 L CB 1.092 43.201 42.059 0.085 0.000 1.214 94 L HN 0.589 nan 8.230 nan 0.000 0.472 95 L N 2.874 124.187 121.223 0.151 0.000 2.410 95 L HA 0.375 4.715 4.340 0.000 0.000 0.273 95 L C 0.661 177.588 176.870 0.095 0.000 1.144 95 L CA 0.521 55.407 54.840 0.077 0.000 0.863 95 L CB 1.039 43.008 42.059 -0.150 0.000 1.140 95 L HN 0.519 nan 8.230 nan 0.000 0.463 96 A N 4.714 127.629 122.820 0.158 0.000 2.277 96 A HA 0.729 5.049 4.320 0.000 0.000 0.318 96 A C -0.632 177.007 177.584 0.091 0.000 1.339 96 A CA -0.495 51.604 52.037 0.104 0.000 0.875 96 A CB 0.619 19.685 19.000 0.111 0.000 1.158 96 A HN 0.411 nan 8.150 nan 0.000 0.514 97 V N 1.351 121.289 119.914 0.039 0.000 2.715 97 V HA 0.922 5.042 4.120 0.000 0.000 0.310 97 V C 0.410 176.546 176.094 0.070 0.000 1.054 97 V CA 0.149 62.477 62.300 0.048 0.000 0.928 97 V CB 1.544 33.359 31.823 -0.012 0.000 1.007 97 V HN 1.373 nan 8.190 nan 0.000 0.437 98 A N 3.146 126.015 122.820 0.080 0.000 2.581 98 A HA 0.971 5.291 4.320 0.000 0.000 0.290 98 A C -1.362 176.249 177.584 0.047 0.000 1.119 98 A CA 0.029 52.099 52.037 0.057 0.000 0.670 98 A CB 2.198 21.230 19.000 0.053 0.000 1.280 98 A HN 1.181 nan 8.150 nan 0.000 0.425 99 D N -1.868 118.531 120.400 -0.001 0.000 3.037 99 D HA 0.090 4.730 4.640 0.000 0.000 0.347 99 D C 0.478 176.641 176.300 -0.229 0.000 1.437 99 D CA 0.105 54.076 54.000 -0.048 0.000 0.783 99 D CB -0.229 40.555 40.800 -0.027 0.000 1.384 99 D HN 0.524 nan 8.370 nan 0.000 0.478 100 E N -0.660 119.300 120.200 -0.401 0.000 2.070 100 E HA -0.261 4.089 4.350 0.000 0.000 0.197 100 E C 1.723 177.943 176.600 -0.633 0.000 1.004 100 E CA 2.985 58.797 56.400 -0.980 0.000 0.805 100 E CB -0.295 28.996 29.700 -0.682 0.000 0.744 100 E HN 0.541 nan 8.360 nan 0.000 0.451 101 T N -1.530 112.823 114.554 -0.334 0.000 2.643 101 T HA 0.097 4.447 4.350 0.000 0.000 0.264 101 T C 0.661 175.256 174.700 -0.175 0.000 1.045 101 T CA 0.936 62.894 62.100 -0.237 0.000 1.155 101 T CB -0.063 68.661 68.868 -0.239 0.000 0.863 101 T HN 0.351 nan 8.240 nan 0.000 0.420 102 A N 0.144 122.883 122.820 -0.134 0.000 2.567 102 A HA 0.628 4.948 4.320 0.000 0.000 0.291 102 A C -0.596 176.975 177.584 -0.021 0.000 1.048 102 A CA -0.442 51.556 52.037 -0.064 0.000 0.661 102 A CB 0.799 19.770 19.000 -0.048 0.000 1.288 102 A HN 0.953 nan 8.150 nan 0.000 0.424 103 S N -0.395 115.310 115.700 0.007 0.000 2.607 103 S HA 0.951 5.421 4.470 0.000 0.000 0.303 103 S C -0.620 173.999 174.600 0.031 0.000 1.086 103 S CA -0.294 57.922 58.200 0.028 0.000 0.995 103 S CB 1.460 64.682 63.200 0.036 0.000 1.084 103 S HN 2.216 nan 8.310 nan 0.000 0.507 104 L N -1.695 119.550 121.223 0.036 0.000 3.079 104 L HA 0.688 5.028 4.340 0.000 0.000 0.278 104 L C -1.894 174.993 176.870 0.027 0.000 1.026 104 L CA -1.015 53.844 54.840 0.031 0.000 0.963 104 L CB 0.194 42.275 42.059 0.037 0.000 1.526 104 L HN 0.608 nan 8.230 nan 0.000 0.397 105 I N 1.758 122.340 120.570 0.021 0.000 2.509 105 I HA 0.619 4.789 4.170 0.000 0.000 0.293 105 I C -0.398 175.729 176.117 0.016 0.000 1.020 105 I CA -0.461 60.851 61.300 0.019 0.000 1.088 105 I CB 1.729 39.736 38.000 0.011 0.000 1.267 105 I HN 0.571 nan 8.210 nan 0.000 0.430 106 I N 4.474 125.065 120.570 0.035 0.000 2.693 106 I HA 0.588 4.758 4.170 0.000 0.000 0.303 106 I C 0.281 176.421 176.117 0.038 0.000 1.025 106 I CA -0.435 60.904 61.300 0.064 0.000 1.086 106 I CB 2.472 40.553 38.000 0.136 0.000 1.268 106 I HN 0.667 nan 8.210 nan 0.000 0.440 107 T N -0.353 114.099 114.554 -0.170 0.000 2.696 107 T HA 0.409 4.759 4.350 0.000 0.000 0.291 107 T C 0.818 174.730 174.700 -1.313 0.000 1.095 107 T CA -0.168 61.629 62.100 -0.504 0.000 1.026 107 T CB 1.275 69.959 68.868 -0.307 0.000 1.390 107 T HN 0.667 nan 8.240 nan 0.000 0.513 108 G N 0.255 108.271 108.800 -1.307 0.000 2.422 108 G HA2 -0.116 3.844 3.960 0.000 0.000 0.218 108 G HA3 -0.116 3.844 3.960 0.000 0.000 0.218 108 G C 1.086 175.471 174.900 -0.858 0.000 1.140 108 G CA 0.472 44.648 45.100 -1.540 0.000 0.775 108 G HN 0.732 nan 8.290 nan 0.000 0.545 109 N N 0.340 118.731 118.700 -0.514 0.000 2.573 109 N HA 0.182 4.922 4.740 0.000 0.000 0.187 109 N C 1.670 177.038 175.510 -0.237 0.000 1.107 109 N CA 1.140 54.012 53.050 -0.297 0.000 0.918 109 N CB 0.040 38.404 38.487 -0.204 0.000 0.966 109 N HN 0.434 nan 8.380 nan 0.000 0.448 110 G N -0.310 108.318 108.800 -0.287 0.000 2.157 110 G HA2 -0.255 3.705 3.960 0.000 0.000 0.239 110 G HA3 -0.255 3.705 3.960 0.000 0.000 0.239 110 G C -0.582 174.266 174.900 -0.086 0.000 0.982 110 G CA -0.136 44.885 45.100 -0.132 0.000 0.650 110 G HN 0.313 nan 8.290 nan 0.000 0.527 111 D N -0.497 119.832 120.400 -0.120 0.000 2.399 111 D HA 0.451 5.091 4.640 0.000 0.000 0.241 111 D C 1.171 177.446 176.300 -0.042 0.000 1.133 111 D CA 0.364 54.319 54.000 -0.075 0.000 0.890 111 D CB 1.533 42.280 40.800 -0.088 0.000 1.201 111 D HN 0.211 nan 8.370 nan 0.000 0.432 112 V N 1.423 121.328 119.914 -0.016 0.000 2.988 112 V HA 0.077 4.197 4.120 0.000 0.000 0.356 112 V C 0.204 176.302 176.094 0.007 0.000 1.380 112 V CA -0.482 61.823 62.300 0.008 0.000 1.184 112 V CB 0.140 31.978 31.823 0.026 0.000 1.204 112 V HN 0.349 nan 8.190 nan 0.000 0.530 113 V N 1.977 121.887 119.914 -0.007 0.000 2.964 113 V HA -0.206 3.914 4.120 0.000 0.000 0.286 113 V C 0.563 176.660 176.094 0.006 0.000 1.363 113 V CA 1.111 63.408 62.300 -0.005 0.000 1.411 113 V CB 0.064 31.878 31.823 -0.014 0.000 0.835 113 V HN 0.852 nan 8.190 nan 0.000 0.487 114 Q N 8.160 127.965 119.800 0.008 0.000 2.400 114 Q HA 0.375 4.715 4.340 0.000 0.000 0.255 114 Q C -2.106 173.900 176.000 0.010 0.000 1.008 114 Q CA -1.759 54.052 55.803 0.013 0.000 0.841 114 Q CB 1.422 30.170 28.738 0.017 0.000 1.220 114 Q HN 0.665 nan 8.270 nan 0.000 0.474 115 P HA -0.089 nan 4.420 nan 0.000 0.264 115 P C 0.075 177.380 177.300 0.010 0.000 1.183 115 P CA 0.179 63.284 63.100 0.008 0.000 0.763 115 P CB 1.176 32.883 31.700 0.011 0.000 0.807 116 E N 2.688 122.892 120.200 0.007 0.000 2.103 116 E HA -0.248 4.102 4.350 0.000 0.000 0.229 116 E C 0.792 177.399 176.600 0.012 0.000 1.061 116 E CA 1.975 58.380 56.400 0.008 0.000 0.916 116 E CB -0.200 29.503 29.700 0.006 0.000 0.806 116 E HN 0.516 nan 8.360 nan 0.000 0.489 117 N N 0.882 119.590 118.700 0.014 0.000 2.546 117 N HA 0.063 4.803 4.740 0.000 0.000 0.286 117 N C -0.954 174.570 175.510 0.024 0.000 1.259 117 N CA 0.457 53.519 53.050 0.019 0.000 0.939 117 N CB 0.841 39.339 38.487 0.018 0.000 1.243 117 N HN 0.142 nan 8.380 nan 0.000 0.511 118 D N 0.144 120.558 120.400 0.023 0.000 2.983 118 D HA -0.193 4.447 4.640 0.000 0.000 0.225 118 D C -0.428 175.889 176.300 0.029 0.000 1.174 118 D CA 0.592 54.609 54.000 0.028 0.000 0.831 118 D CB -0.982 39.840 40.800 0.037 0.000 1.104 118 D HN 0.324 nan 8.370 nan 0.000 0.421 119 L N 0.717 121.953 121.223 0.022 0.000 2.265 119 L HA 0.518 4.858 4.340 0.000 0.000 0.288 119 L C -0.415 176.464 176.870 0.015 0.000 1.058 119 L CA -0.287 54.565 54.840 0.019 0.000 0.809 119 L CB 0.699 42.767 42.059 0.015 0.000 1.179 119 L HN 0.065 nan 8.230 nan 0.000 0.429 120 I N 4.945 125.525 120.570 0.017 0.000 2.530 120 I HA 0.749 4.919 4.170 0.000 0.000 0.297 120 I C -0.205 175.917 176.117 0.009 0.000 1.011 120 I CA -0.794 60.514 61.300 0.014 0.000 1.107 120 I CB 2.002 40.016 38.000 0.023 0.000 1.285 120 I HN 0.752 nan 8.210 nan 0.000 0.436 121 A N 7.256 130.075 122.820 -0.001 0.000 2.969 121 A HA 0.516 4.836 4.320 0.000 0.000 0.303 121 A C -0.571 177.000 177.584 -0.023 0.000 1.198 121 A CA -0.426 51.605 52.037 -0.010 0.000 0.819 121 A CB 0.169 19.156 19.000 -0.021 0.000 1.385 121 A HN 0.700 nan 8.150 nan 0.000 0.479 122 I N -0.583 119.981 120.570 -0.009 0.000 2.783 122 I HA 0.938 5.108 4.170 0.000 0.000 0.312 122 I C 0.515 176.619 176.117 -0.021 0.000 0.988 122 I CA 0.002 61.293 61.300 -0.015 0.000 1.182 122 I CB 1.797 39.800 38.000 0.005 0.000 1.368 122 I HN 1.401 nan 8.210 nan 0.000 0.511 123 G N 2.845 111.626 108.800 -0.031 0.000 2.663 123 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 123 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 123 G C 0.335 175.213 174.900 -0.036 0.000 1.246 123 G CA -0.098 44.984 45.100 -0.029 0.000 0.795 123 G HN 1.427 nan 8.290 nan 0.000 0.627 124 S N -0.603 115.089 115.700 -0.014 0.000 2.423 124 S HA -0.015 4.455 4.470 0.000 0.000 0.238 124 S C 2.281 176.906 174.600 0.043 0.000 1.028 124 S CA 2.163 60.377 58.200 0.023 0.000 1.000 124 S CB -0.198 63.057 63.200 0.092 0.000 0.797 124 S HN 2.223 nan 8.310 nan 0.000 0.487 125 G N 0.211 109.053 108.800 0.069 0.000 2.986 125 G HA2 0.427 4.387 3.960 0.000 0.000 0.213 125 G HA3 0.427 4.387 3.960 0.000 0.000 0.213 125 G C 1.191 176.058 174.900 -0.056 0.000 1.156 125 G CA 0.241 45.423 45.100 0.138 0.000 0.763 125 G HN 0.608 nan 8.290 nan 0.000 0.547 126 G N 2.270 111.009 108.800 -0.101 0.000 2.681 126 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 126 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 126 G C 0.021 174.823 174.900 -0.163 0.000 1.210 126 G CA 1.421 46.458 45.100 -0.105 0.000 0.783 126 G HN 0.400 nan 8.290 nan 0.000 0.609 127 P HA -0.071 nan 4.420 nan 0.000 0.221 127 P C 0.955 178.115 177.300 -0.234 0.000 1.145 127 P CA 0.931 63.851 63.100 -0.299 0.000 0.795 127 P CB -0.079 31.393 31.700 -0.380 0.000 0.775 128 Y N -0.595 119.714 120.300 0.015 0.000 2.314 128 Y HA 0.145 4.695 4.550 0.000 0.000 0.294 128 Y C 2.549 178.456 175.900 0.012 0.000 1.119 128 Y CA 0.338 58.447 58.100 0.015 0.000 1.179 128 Y CB -1.658 36.812 38.460 0.017 0.000 1.025 128 Y HN -0.097 nan 8.280 nan 0.000 0.541 129 A N -0.102 122.784 122.820 0.110 0.000 1.929 129 A HA -0.205 4.115 4.320 0.000 0.000 0.216 129 A C 2.228 179.833 177.584 0.036 0.000 1.176 129 A CA 1.536 53.613 52.037 0.066 0.000 0.628 129 A CB -0.667 18.358 19.000 0.042 0.000 0.816 129 A HN 0.481 nan 8.150 nan 0.000 0.444 130 Q N -0.583 119.223 119.800 0.010 0.000 2.084 130 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 130 Q C 2.255 178.266 176.000 0.018 0.000 0.978 130 Q CA 1.474 57.279 55.803 0.003 0.000 0.844 130 Q CB -0.291 28.435 28.738 -0.020 0.000 0.898 130 Q HN 0.628 nan 8.270 nan 0.000 0.426 131 A N 0.408 123.248 122.820 0.033 0.000 1.933 131 A HA -0.087 4.233 4.320 0.000 0.000 0.218 131 A C 2.147 179.758 177.584 0.045 0.000 1.175 131 A CA 1.628 53.691 52.037 0.045 0.000 0.628 131 A CB -0.638 18.405 19.000 0.073 0.000 0.814 131 A HN 0.504 nan 8.150 nan 0.000 0.444 132 A N -0.564 122.288 122.820 0.053 0.000 1.970 132 A HA 0.372 4.692 4.320 0.000 0.000 0.216 132 A C 2.394 179.995 177.584 0.028 0.000 1.170 132 A CA 1.474 53.536 52.037 0.043 0.000 0.645 132 A CB -0.712 18.318 19.000 0.051 0.000 0.816 132 A HN 0.903 nan 8.150 nan 0.000 0.447 133 A N 0.024 122.859 122.820 0.025 0.000 1.929 133 A HA -0.065 4.255 4.320 0.000 0.000 0.216 133 A C 2.166 179.759 177.584 0.016 0.000 1.176 133 A CA 1.768 53.815 52.037 0.016 0.000 0.628 133 A CB -0.370 18.639 19.000 0.014 0.000 0.816 133 A HN 0.490 nan 8.150 nan 0.000 0.444 134 R N -0.060 120.450 120.500 0.017 0.000 2.057 134 R HA 0.027 4.367 4.340 0.000 0.000 0.229 134 R C 2.260 178.569 176.300 0.015 0.000 1.136 134 R CA 1.730 57.839 56.100 0.015 0.000 0.952 134 R CB -0.704 29.605 30.300 0.014 0.000 0.848 134 R HN 0.344 nan 8.270 nan 0.000 0.430 135 A N 0.546 123.377 122.820 0.018 0.000 1.927 135 A HA -0.189 4.131 4.320 0.000 0.000 0.220 135 A C 1.950 179.543 177.584 0.014 0.000 1.185 135 A CA 1.604 53.651 52.037 0.017 0.000 0.639 135 A CB -0.622 18.390 19.000 0.020 0.000 0.820 135 A HN 0.315 nan 8.150 nan 0.000 0.451 136 L N -1.652 119.579 121.223 0.014 0.000 2.049 136 L HA 0.026 4.366 4.340 0.000 0.000 0.203 136 L C 2.249 179.125 176.870 0.010 0.000 1.074 136 L CA 1.306 56.152 54.840 0.011 0.000 0.749 136 L CB -1.118 40.947 42.059 0.009 0.000 0.907 136 L HN 0.358 nan 8.230 nan 0.000 0.439 137 L N -0.372 120.858 121.223 0.011 0.000 2.351 137 L HA -0.207 4.133 4.340 0.000 0.000 0.220 137 L C 2.022 178.898 176.870 0.011 0.000 1.127 137 L CA 1.702 56.549 54.840 0.012 0.000 0.786 137 L CB -0.479 41.588 42.059 0.014 0.000 0.914 137 L HN 0.400 nan 8.230 nan 0.000 0.443 138 E N -2.219 117.987 120.200 0.010 0.000 2.490 138 E HA 0.141 4.491 4.350 0.000 0.000 0.209 138 E C 0.697 177.302 176.600 0.008 0.000 0.971 138 E CA 0.028 56.434 56.400 0.009 0.000 0.988 138 E CB 0.309 30.015 29.700 0.010 0.000 1.029 138 E HN 0.473 nan 8.360 nan 0.000 0.496 139 N N 0.839 119.544 118.700 0.008 0.000 2.241 139 N HA 0.053 4.793 4.740 0.000 0.000 0.238 139 N C -0.502 175.012 175.510 0.006 0.000 1.244 139 N CA 0.340 53.395 53.050 0.007 0.000 0.880 139 N CB 1.598 40.089 38.487 0.008 0.000 1.179 139 N HN 0.066 nan 8.380 nan 0.000 0.513 140 T N -2.896 111.662 114.554 0.006 0.000 2.769 140 T HA 0.316 4.666 4.350 0.000 0.000 0.306 140 T C -0.085 174.618 174.700 0.005 0.000 1.400 140 T CA -0.564 61.539 62.100 0.005 0.000 1.007 140 T CB 2.192 71.063 68.868 0.005 0.000 1.392 140 T HN -0.287 nan 8.240 nan 0.000 0.500 141 E N 0.431 120.634 120.200 0.004 0.000 2.476 141 E HA 0.291 4.641 4.350 0.000 0.000 0.196 141 E C 0.585 177.188 176.600 0.005 0.000 1.029 141 E CA -0.218 56.184 56.400 0.004 0.000 0.896 141 E CB -0.054 29.647 29.700 0.002 0.000 1.012 141 E HN 0.565 nan 8.360 nan 0.000 0.475 142 L N 2.086 123.311 121.223 0.004 0.000 2.536 142 L HA -0.067 4.273 4.340 0.000 0.000 0.294 142 L C 1.110 177.984 176.870 0.007 0.000 1.257 142 L CA 0.210 55.051 54.840 0.003 0.000 0.850 142 L CB -0.049 42.010 42.059 -0.000 0.000 1.105 142 L HN 0.028 nan 8.230 nan 0.000 0.517 143 S N 1.484 117.188 115.700 0.006 0.000 2.603 143 S HA 0.341 4.811 4.470 0.000 0.000 0.268 143 S C 1.138 175.745 174.600 0.011 0.000 1.317 143 S CA -0.327 57.883 58.200 0.018 0.000 1.012 143 S CB 1.587 64.797 63.200 0.017 0.000 0.926 143 S HN 0.712 nan 8.310 nan 0.000 0.539 144 A N 1.795 124.634 122.820 0.032 0.000 1.940 144 A HA -0.239 4.081 4.320 0.000 0.000 0.221 144 A C 2.281 179.861 177.584 -0.007 0.000 1.190 144 A CA 2.106 54.159 52.037 0.027 0.000 0.647 144 A CB -0.944 18.096 19.000 0.066 0.000 0.821 144 A HN 0.966 nan 8.150 nan 0.000 0.457 145 R N -0.330 120.148 120.500 -0.036 0.000 2.093 145 R HA -0.078 4.262 4.340 0.000 0.000 0.224 145 R C 1.878 178.141 176.300 -0.062 0.000 1.101 145 R CA 1.391 57.453 56.100 -0.063 0.000 0.979 145 R CB -0.280 29.961 30.300 -0.098 0.000 0.877 145 R HN 0.667 nan 8.270 nan 0.000 0.441 146 E N 0.363 120.535 120.200 -0.046 0.000 2.204 146 E HA -0.163 4.187 4.350 0.000 0.000 0.194 146 E C 1.977 178.554 176.600 -0.039 0.000 0.989 146 E CA 1.106 57.481 56.400 -0.042 0.000 0.824 146 E CB -0.002 29.683 29.700 -0.026 0.000 0.756 146 E HN 0.435 nan 8.360 nan 0.000 0.477 147 I N 1.019 121.572 120.570 -0.028 0.000 2.193 147 I HA -0.188 3.982 4.170 0.000 0.000 0.240 147 I C 2.457 178.555 176.117 -0.032 0.000 1.084 147 I CA 0.787 62.075 61.300 -0.020 0.000 1.365 147 I CB -0.175 37.822 38.000 -0.005 0.000 1.064 147 I HN 0.037 nan 8.210 nan 0.000 0.410 148 A N -0.123 122.673 122.820 -0.040 0.000 2.125 148 A HA -0.175 4.145 4.320 0.000 0.000 0.219 148 A C 2.157 179.676 177.584 -0.109 0.000 1.156 148 A CA 1.389 53.394 52.037 -0.053 0.000 0.671 148 A CB -0.365 18.608 19.000 -0.045 0.000 0.794 148 A HN 0.368 nan 8.150 nan 0.000 0.459 149 E N 0.201 120.321 120.200 -0.133 0.000 2.022 149 E HA -0.070 4.280 4.350 0.000 0.000 0.190 149 E C 1.873 178.383 176.600 -0.149 0.000 0.973 149 E CA 1.012 57.277 56.400 -0.225 0.000 0.816 149 E CB -0.326 29.267 29.700 -0.178 0.000 0.781 149 E HN 0.619 nan 8.360 nan 0.000 0.456 150 K N 0.933 121.293 120.400 -0.067 0.000 2.211 150 K HA -0.098 4.222 4.320 0.000 0.000 0.204 150 K C 2.011 178.611 176.600 0.001 0.000 1.047 150 K CA 1.082 57.360 56.287 -0.014 0.000 0.935 150 K CB -0.092 32.406 32.500 -0.004 0.000 0.728 150 K HN 0.048 nan 8.250 nan 0.000 0.452 151 A N 1.230 124.042 122.820 -0.014 0.000 1.897 151 A HA -0.089 4.231 4.320 0.000 0.000 0.215 151 A C 2.069 179.665 177.584 0.020 0.000 1.181 151 A CA 0.968 53.011 52.037 0.009 0.000 0.620 151 A CB -0.446 18.555 19.000 0.002 0.000 0.821 151 A HN 0.225 nan 8.150 nan 0.000 0.443 152 L N -0.856 120.359 121.223 -0.013 0.000 2.156 152 L HA -0.134 4.205 4.340 0.000 0.000 0.208 152 L C 1.949 178.879 176.870 0.100 0.000 1.095 152 L CA 1.387 56.246 54.840 0.032 0.000 0.770 152 L CB -0.312 41.722 42.059 -0.042 0.000 0.914 152 L HN 0.321 nan 8.230 nan 0.000 0.439 153 D N 0.113 120.570 120.400 0.095 0.000 2.097 153 D HA -0.171 4.469 4.640 0.000 0.000 0.195 153 D C 2.224 178.589 176.300 0.107 0.000 0.989 153 D CA 1.237 55.341 54.000 0.173 0.000 0.827 153 D CB 0.012 40.923 40.800 0.184 0.000 0.966 153 D HN 0.281 nan 8.370 nan 0.000 0.456 154 I N 0.657 121.274 120.570 0.079 0.000 2.286 154 I HA -0.253 3.917 4.170 0.000 0.000 0.248 154 I C 2.353 178.501 176.117 0.053 0.000 1.115 154 I CA 0.857 62.197 61.300 0.067 0.000 1.392 154 I CB -0.164 37.871 38.000 0.059 0.000 1.065 154 I HN -0.054 nan 8.210 nan 0.000 0.418 155 A N 0.988 123.849 122.820 0.068 0.000 1.845 155 A HA -0.145 4.175 4.320 0.000 0.000 0.215 155 A C 2.437 180.033 177.584 0.019 0.000 1.195 155 A CA 1.891 53.992 52.037 0.107 0.000 0.616 155 A CB -1.519 17.560 19.000 0.132 0.000 0.832 155 A HN 0.437 nan 8.150 nan 0.000 0.443 156 G N -0.445 108.300 108.800 -0.091 0.000 2.479 156 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 156 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 156 G C 0.952 175.773 174.900 -0.131 0.000 1.115 156 G CA 1.285 46.236 45.100 -0.248 0.000 0.757 156 G HN 0.495 nan 8.290 nan 0.000 0.560 157 D N 0.269 120.663 120.400 -0.009 0.000 2.194 157 D HA 0.013 4.653 4.640 0.000 0.000 0.204 157 D C 2.425 178.712 176.300 -0.021 0.000 0.964 157 D CA 0.461 54.514 54.000 0.089 0.000 0.846 157 D CB 0.080 40.943 40.800 0.105 0.000 0.962 157 D HN 0.426 nan 8.370 nan 0.000 0.490 158 I N -0.209 120.298 120.570 -0.104 0.000 2.927 158 I HA 0.003 4.173 4.170 0.000 0.000 0.268 158 I C 1.005 176.962 176.117 -0.267 0.000 1.153 158 I CA -0.044 61.109 61.300 -0.244 0.000 1.459 158 I CB 0.509 38.236 38.000 -0.456 0.000 1.149 158 I HN -0.061 nan 8.210 nan 0.000 0.443 159 C N 2.507 121.711 119.300 -0.159 0.000 2.585 159 C HA 0.185 4.645 4.460 0.000 0.000 0.406 159 C C 1.930 176.884 174.990 -0.060 0.000 1.312 159 C CA -0.565 58.441 59.018 -0.020 0.000 1.924 159 C CB -0.004 27.842 27.740 0.177 0.000 2.578 159 C HN 0.310 nan 8.230 nan 0.000 0.580 160 I N 4.633 125.113 120.570 -0.148 0.000 2.928 160 I HA -0.004 4.166 4.170 0.000 0.000 0.266 160 I C 0.922 176.780 176.117 -0.431 0.000 1.234 160 I CA 1.436 62.536 61.300 -0.332 0.000 1.483 160 I CB -0.792 36.908 38.000 -0.501 0.000 1.097 160 I HN 0.752 nan 8.210 nan 0.000 0.455 161 Y N -0.053 120.265 120.300 0.029 0.000 2.507 161 Y HA 0.225 4.775 4.550 0.000 0.000 0.254 161 Y C 0.687 176.595 175.900 0.013 0.000 1.171 161 Y CA -0.213 57.900 58.100 0.021 0.000 1.238 161 Y CB 0.166 38.642 38.460 0.026 0.000 1.148 161 Y HN -0.138 nan 8.280 nan 0.000 0.525 162 T N 1.405 116.018 114.554 0.098 0.000 2.861 162 T HA 0.350 4.700 4.350 0.000 0.000 0.287 162 T C -0.340 174.341 174.700 -0.031 0.000 1.003 162 T CA -0.910 61.217 62.100 0.045 0.000 0.977 162 T CB 1.426 70.327 68.868 0.055 0.000 0.996 162 T HN 0.258 nan 8.240 nan 0.000 0.448 163 N N 0.582 119.255 118.700 -0.046 0.000 2.879 163 N HA 0.368 5.108 4.740 0.000 0.000 0.329 163 N C -0.224 175.135 175.510 -0.252 0.000 1.337 163 N CA -0.706 52.311 53.050 -0.054 0.000 0.844 163 N CB 0.199 38.715 38.487 0.049 0.000 1.236 163 N HN 0.509 nan 8.380 nan 0.000 0.601 164 H N -2.416 116.612 119.070 -0.070 0.000 2.505 164 H HA 0.336 4.892 4.556 0.000 0.000 0.286 164 H C -1.135 173.919 175.328 -0.456 0.000 1.072 164 H CA -0.655 55.244 56.048 -0.247 0.000 1.141 164 H CB -0.363 29.332 29.762 -0.111 0.000 1.550 164 H HN 0.389 nan 8.280 nan 0.000 0.547 165 F N 2.619 122.384 119.950 -0.309 0.000 2.410 165 F HA 0.269 4.796 4.527 0.000 0.000 0.348 165 F C -0.026 175.581 175.800 -0.322 0.000 1.106 165 F CA -0.445 57.413 58.000 -0.236 0.000 1.163 165 F CB 0.351 39.298 39.000 -0.090 0.000 1.129 165 F HN 0.166 nan 8.300 nan 0.000 0.516 166 H N 2.722 121.521 119.070 -0.450 0.000 2.771 166 H HA 0.564 5.120 4.556 0.000 0.000 0.344 166 H C -0.762 174.349 175.328 -0.362 0.000 1.260 166 H CA -1.197 54.691 56.048 -0.265 0.000 1.276 166 H CB 1.911 31.573 29.762 -0.166 0.000 1.881 166 H HN 0.465 nan 8.280 nan 0.000 0.615 167 T N 1.824 116.384 114.554 0.009 0.000 3.634 167 T HA 0.282 4.632 4.350 0.000 0.000 0.319 167 T C 0.077 174.781 174.700 0.007 0.000 0.773 167 T CA -0.461 61.632 62.100 -0.012 0.000 1.085 167 T CB 0.035 68.943 68.868 0.066 0.000 1.025 167 T HN 0.288 nan 8.240 nan 0.000 0.483 168 I N 1.681 122.237 120.570 -0.023 0.000 2.797 168 I HA 0.554 4.724 4.170 0.000 0.000 0.310 168 I C 0.221 176.327 176.117 -0.020 0.000 0.990 168 I CA -0.756 60.526 61.300 -0.030 0.000 1.228 168 I CB 0.987 38.951 38.000 -0.060 0.000 1.406 168 I HN 0.347 nan 8.210 nan 0.000 0.534 169 E N 3.606 123.797 120.200 -0.016 0.000 2.874 169 E HA 0.180 4.530 4.350 0.000 0.000 0.320 169 E C -0.847 175.751 176.600 -0.003 0.000 1.141 169 E CA -0.244 56.151 56.400 -0.009 0.000 0.774 169 E CB 1.217 30.917 29.700 0.000 0.000 1.542 169 E HN 0.583 nan 8.360 nan 0.000 0.380 170 E N 1.526 121.712 120.200 -0.024 0.000 2.435 170 E HA 0.418 4.768 4.350 0.000 0.000 0.254 170 E C -0.863 175.753 176.600 0.026 0.000 1.289 170 E CA -0.414 55.968 56.400 -0.029 0.000 0.983 170 E CB 0.689 30.319 29.700 -0.118 0.000 1.010 170 E HN 0.129 nan 8.360 nan 0.000 0.509 171 L N 0.590 121.862 121.223 0.081 0.000 2.643 171 L HA 0.285 4.625 4.340 0.000 0.000 0.257 171 L C -1.558 175.508 176.870 0.327 0.000 0.922 171 L CA -0.058 54.890 54.840 0.180 0.000 0.909 171 L CB 2.150 44.329 42.059 0.200 0.000 1.424 171 L HN 0.424 nan 8.230 nan 0.000 0.422 172 S N 2.870 118.743 115.700 0.289 0.000 2.537 172 S HA 0.952 5.422 4.470 0.000 0.000 0.301 172 S C -1.470 173.265 174.600 0.224 0.000 1.092 172 S CA -0.390 57.943 58.200 0.222 0.000 1.048 172 S CB 1.552 64.867 63.200 0.191 0.000 1.053 172 S HN 0.583 nan 8.310 nan 0.000 0.501 173 Y N -0.936 119.364 120.300 0.000 0.000 2.779 173 Y HA 0.547 5.097 4.550 0.000 0.000 0.340 173 Y C -0.519 175.353 175.900 -0.047 0.000 1.252 173 Y CA -1.630 56.461 58.100 -0.015 0.000 1.072 173 Y CB 0.025 38.484 38.460 -0.002 0.000 1.343 173 Y HN 0.223 nan 8.280 nan 0.000 0.450 174 K N 0.000 120.499 120.400 0.165 0.000 2.780 174 K HA 0.000 4.320 4.320 0.000 0.000 0.191 174 K CA 0.000 56.325 56.287 0.064 0.000 0.838 174 K CB 0.000 32.557 32.500 0.095 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543