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 1vdm_1_F DATA FIRST_RESID 1 DATA SEQUENCE MDKVYLTWWQ VDRAIFALAE KLREYKPDVI IGVARGGLIP AVRLSHILGD DATA SEQUENCE IPLKVIDVKF YKGIDXXGEK PVITIPIHGD LKDKRVVIVD DVSDTGKTLE DATA SEQUENCE VVIEEVKKLG AKEIKIACLA MKPWTSVVPD YYVFRTEKWI VFPWEEFPVI DATA SEQUENCE EK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 D N 1.073 121.444 120.400 -0.049 0.000 2.218 2 D HA 0.034 4.674 4.640 0.000 0.000 0.204 2 D C -0.213 175.999 176.300 -0.147 0.000 0.976 2 D CA 1.539 55.497 54.000 -0.070 0.000 0.853 2 D CB 0.198 40.947 40.800 -0.085 0.000 0.939 2 D HN 0.234 nan 8.370 nan 0.000 0.481 3 K N -0.605 119.640 120.400 -0.258 0.000 2.443 3 K HA 0.551 4.871 4.320 0.000 0.000 0.251 3 K C -1.155 175.120 176.600 -0.542 0.000 0.972 3 K CA -0.881 55.089 56.287 -0.529 0.000 0.833 3 K CB 3.331 35.176 32.500 -1.091 0.000 1.317 3 K HN -0.343 nan 8.250 nan 0.000 0.441 4 V N 2.614 122.167 119.914 -0.602 0.000 2.347 4 V HA 0.242 4.362 4.120 0.000 0.000 0.280 4 V C -1.310 174.379 176.094 -0.674 0.000 1.021 4 V CA -0.670 61.352 62.300 -0.464 0.000 0.847 4 V CB 0.253 31.854 31.823 -0.369 0.000 0.990 4 V HN 0.574 nan 8.190 nan 0.000 0.444 5 Y N 5.108 125.165 120.300 -0.404 0.000 2.841 5 Y HA 0.487 5.037 4.550 0.000 0.000 0.329 5 Y C 0.384 176.072 175.900 -0.354 0.000 1.062 5 Y CA -0.802 57.022 58.100 -0.462 0.000 1.281 5 Y CB 0.328 38.475 38.460 -0.521 0.000 1.147 5 Y HN 0.450 nan 8.280 nan 0.000 0.521 6 L N 3.048 124.045 121.223 -0.378 0.000 2.490 6 L HA 0.111 4.452 4.340 0.000 0.000 0.274 6 L C 1.022 177.756 176.870 -0.226 0.000 1.201 6 L CA -0.023 54.593 54.840 -0.374 0.000 0.869 6 L CB 0.385 42.067 42.059 -0.628 0.000 1.123 6 L HN 0.580 nan 8.230 nan 0.000 0.484 7 T N -2.109 112.401 114.554 -0.075 0.000 2.881 7 T HA 0.147 4.497 4.350 0.000 0.000 0.278 7 T C 0.828 175.564 174.700 0.060 0.000 0.982 7 T CA -0.538 61.580 62.100 0.029 0.000 0.989 7 T CB 0.793 69.791 68.868 0.218 0.000 1.058 7 T HN 0.553 nan 8.240 nan 0.000 0.529 8 W N -0.692 120.726 121.300 0.196 0.000 2.358 8 W HA 0.042 4.702 4.660 0.000 0.000 0.303 8 W C 2.135 178.796 176.519 0.237 0.000 1.208 8 W CA 0.281 57.755 57.345 0.215 0.000 1.274 8 W CB -0.379 29.204 29.460 0.205 0.000 1.138 8 W HN 0.869 nan 8.180 nan 0.000 0.515 9 W N 1.293 122.799 121.300 0.344 0.000 2.335 9 W HA -0.248 4.412 4.660 0.000 0.000 0.311 9 W C 2.240 178.905 176.519 0.244 0.000 1.213 9 W CA 2.207 59.707 57.345 0.257 0.000 1.274 9 W CB -0.713 28.865 29.460 0.196 0.000 1.148 9 W HN -0.049 nan 8.180 nan 0.000 0.498 10 Q N -0.435 119.455 119.800 0.150 0.000 2.135 10 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 10 Q C 2.102 178.165 176.000 0.104 0.000 0.981 10 Q CA 2.126 57.913 55.803 -0.026 0.000 0.856 10 Q CB -0.578 28.234 28.738 0.124 0.000 0.902 10 Q HN 0.242 nan 8.270 nan 0.000 0.425 11 V N 1.215 121.226 119.914 0.162 0.000 2.379 11 V HA -0.220 3.900 4.120 0.000 0.000 0.245 11 V C 1.606 177.819 176.094 0.199 0.000 1.044 11 V CA 1.752 64.215 62.300 0.272 0.000 1.036 11 V CB -0.401 31.616 31.823 0.324 0.000 0.664 11 V HN 0.324 nan 8.190 nan 0.000 0.453 12 D N -0.105 120.377 120.400 0.136 0.000 2.117 12 D HA -0.127 4.513 4.640 0.000 0.000 0.197 12 D C 2.433 178.704 176.300 -0.048 0.000 0.987 12 D CA 0.938 54.951 54.000 0.022 0.000 0.829 12 D CB -0.224 40.617 40.800 0.068 0.000 0.961 12 D HN 0.213 nan 8.370 nan 0.000 0.460 13 R N 0.813 121.222 120.500 -0.153 0.000 2.096 13 R HA -0.019 4.321 4.340 0.000 0.000 0.235 13 R C 2.163 178.443 176.300 -0.032 0.000 1.127 13 R CA 0.978 57.000 56.100 -0.130 0.000 0.968 13 R CB -0.865 29.100 30.300 -0.558 0.000 0.861 13 R HN 0.142 nan 8.270 nan 0.000 0.440 14 A N 0.831 123.629 122.820 -0.037 0.000 1.930 14 A HA -0.090 4.230 4.320 0.000 0.000 0.217 14 A C 2.318 179.906 177.584 0.007 0.000 1.175 14 A CA 1.040 53.041 52.037 -0.059 0.000 0.627 14 A CB -0.433 18.534 19.000 -0.054 0.000 0.815 14 A HN 0.194 nan 8.150 nan 0.000 0.443 15 I N -1.796 118.792 120.570 0.029 0.000 2.226 15 I HA -0.236 3.934 4.170 0.000 0.000 0.245 15 I C 2.220 178.334 176.117 -0.006 0.000 1.100 15 I CA 1.191 62.483 61.300 -0.013 0.000 1.374 15 I CB -0.325 37.627 38.000 -0.080 0.000 1.057 15 I HN 0.276 nan 8.210 nan 0.000 0.413 16 F N 0.976 120.921 119.950 -0.008 0.000 2.102 16 F HA -0.238 4.289 4.527 0.000 0.000 0.298 16 F C 2.591 178.373 175.800 -0.030 0.000 1.105 16 F CA 1.336 59.328 58.000 -0.014 0.000 1.239 16 F CB -1.089 37.901 39.000 -0.017 0.000 0.991 16 F HN 0.018 nan 8.300 nan 0.000 0.474 17 A N -0.062 122.851 122.820 0.155 0.000 1.908 17 A HA -0.164 4.156 4.320 0.000 0.000 0.218 17 A C 2.309 179.906 177.584 0.021 0.000 1.181 17 A CA 1.625 53.691 52.037 0.049 0.000 0.627 17 A CB -1.121 17.867 19.000 -0.019 0.000 0.818 17 A HN 0.393 nan 8.150 nan 0.000 0.445 18 L N -0.934 120.293 121.223 0.008 0.000 2.056 18 L HA -0.160 4.180 4.340 0.000 0.000 0.207 18 L C 3.109 179.935 176.870 -0.072 0.000 1.078 18 L CA 0.951 55.769 54.840 -0.035 0.000 0.749 18 L CB -0.525 41.519 42.059 -0.025 0.000 0.901 18 L HN 0.435 nan 8.230 nan 0.000 0.433 19 A N -0.031 122.786 122.820 -0.005 0.000 1.883 19 A HA -0.276 4.045 4.320 0.000 0.000 0.217 19 A C 2.192 179.782 177.584 0.011 0.000 1.186 19 A CA 1.992 54.034 52.037 0.009 0.000 0.624 19 A CB -0.529 18.525 19.000 0.090 0.000 0.822 19 A HN 0.382 nan 8.150 nan 0.000 0.444 20 E N 0.288 120.513 120.200 0.042 0.000 2.085 20 E HA -0.184 4.166 4.350 0.000 0.000 0.194 20 E C 1.789 178.394 176.600 0.008 0.000 0.994 20 E CA 1.630 58.048 56.400 0.030 0.000 0.801 20 E CB -0.116 29.602 29.700 0.031 0.000 0.743 20 E HN 0.405 nan 8.360 nan 0.000 0.453 21 K N -0.199 120.193 120.400 -0.012 0.000 2.296 21 K HA 0.035 4.355 4.320 0.000 0.000 0.200 21 K C 2.081 178.632 176.600 -0.083 0.000 1.048 21 K CA 0.451 56.743 56.287 0.009 0.000 0.966 21 K CB -0.098 32.456 32.500 0.091 0.000 0.754 21 K HN 0.286 nan 8.250 nan 0.000 0.466 22 L N 0.216 121.315 121.223 -0.207 0.000 2.341 22 L HA 0.013 4.353 4.340 0.000 0.000 0.214 22 L C 2.357 179.226 176.870 -0.002 0.000 1.115 22 L CA 0.415 55.120 54.840 -0.225 0.000 0.820 22 L CB -0.120 41.793 42.059 -0.244 0.000 0.944 22 L HN 0.091 nan 8.230 nan 0.000 0.452 23 R N -0.013 120.491 120.500 0.007 0.000 2.103 23 R HA -0.219 4.121 4.340 0.000 0.000 0.242 23 R C 2.161 178.492 176.300 0.052 0.000 1.142 23 R CA 1.485 57.603 56.100 0.029 0.000 0.960 23 R CB -0.308 30.007 30.300 0.025 0.000 0.858 23 R HN 0.321 nan 8.270 nan 0.000 0.439 24 E N 0.381 120.627 120.200 0.077 0.000 2.153 24 E HA -0.222 4.128 4.350 0.000 0.000 0.194 24 E C 1.666 178.354 176.600 0.147 0.000 0.988 24 E CA 1.140 57.598 56.400 0.097 0.000 0.811 24 E CB -0.148 29.617 29.700 0.109 0.000 0.746 24 E HN 0.344 nan 8.360 nan 0.000 0.466 25 Y N 1.468 121.787 120.300 0.032 0.000 2.242 25 Y HA -0.081 4.469 4.550 0.000 0.000 0.291 25 Y C 0.415 176.327 175.900 0.020 0.000 1.137 25 Y CA 1.864 59.991 58.100 0.045 0.000 1.181 25 Y CB 0.107 38.599 38.460 0.053 0.000 0.989 25 Y HN -0.075 nan 8.280 nan 0.000 0.527 26 K N 0.108 120.476 120.400 -0.052 0.000 3.851 26 K HA -0.145 4.175 4.320 0.000 0.000 0.284 26 K C -2.737 173.680 176.600 -0.306 0.000 1.048 26 K CA 0.317 56.514 56.287 -0.150 0.000 0.862 26 K CB -1.517 30.904 32.500 -0.132 0.000 1.439 26 K HN 0.273 nan 8.250 nan 0.000 0.446 27 P HA -0.005 nan 4.420 nan 0.000 0.268 27 P C 0.186 177.416 177.300 -0.117 0.000 1.205 27 P CA -0.085 62.913 63.100 -0.170 0.000 0.771 27 P CB 0.609 32.344 31.700 0.058 0.000 0.858 28 D N 0.475 120.813 120.400 -0.103 0.000 2.323 28 D HA 0.059 4.699 4.640 0.000 0.000 0.218 28 D C 0.240 176.523 176.300 -0.027 0.000 0.973 28 D CA 1.150 55.111 54.000 -0.064 0.000 0.890 28 D CB 0.360 41.122 40.800 -0.063 0.000 1.011 28 D HN 0.089 nan 8.370 nan 0.000 0.499 29 V N 1.184 121.095 119.914 -0.004 0.000 2.841 29 V HA 0.399 4.519 4.120 0.000 0.000 0.310 29 V C -0.428 175.686 176.094 0.032 0.000 1.090 29 V CA -0.795 61.512 62.300 0.012 0.000 0.930 29 V CB 3.040 34.872 31.823 0.016 0.000 1.014 29 V HN -0.117 nan 8.190 nan 0.000 0.425 30 I N 4.285 124.870 120.570 0.025 0.000 2.355 30 I HA 0.444 4.614 4.170 0.000 0.000 0.288 30 I C -0.547 175.583 176.117 0.022 0.000 0.999 30 I CA -0.322 60.996 61.300 0.029 0.000 1.163 30 I CB 1.537 39.547 38.000 0.017 0.000 1.316 30 I HN 0.485 nan 8.210 nan 0.000 0.454 31 I N 6.579 127.166 120.570 0.029 0.000 2.276 31 I HA 0.203 4.374 4.170 0.000 0.000 0.290 31 I C 1.060 177.183 176.117 0.010 0.000 1.109 31 I CA -0.211 61.102 61.300 0.021 0.000 1.229 31 I CB 0.562 38.580 38.000 0.030 0.000 1.452 31 I HN 0.588 nan 8.210 nan 0.000 0.497 32 G N 5.189 113.986 108.800 -0.004 0.000 2.441 32 G HA2 0.334 4.294 3.960 0.000 0.000 0.243 32 G HA3 0.334 4.294 3.960 0.000 0.000 0.243 32 G C -0.293 174.594 174.900 -0.021 0.000 1.281 32 G CA -0.183 44.903 45.100 -0.024 0.000 0.854 32 G HN 0.320 nan 8.290 nan 0.000 0.560 33 V N 2.144 122.041 119.914 -0.029 0.000 2.370 33 V HA 0.570 4.690 4.120 0.000 0.000 0.283 33 V C 0.759 176.833 176.094 -0.035 0.000 1.023 33 V CA -0.725 61.565 62.300 -0.017 0.000 0.857 33 V CB 1.008 32.832 31.823 0.002 0.000 0.985 33 V HN 1.066 nan 8.190 nan 0.000 0.443 34 A N 4.799 127.605 122.820 -0.023 0.000 2.340 34 A HA 0.550 4.870 4.320 0.000 0.000 0.268 34 A C 0.901 178.484 177.584 -0.001 0.000 1.100 34 A CA -0.225 51.795 52.037 -0.029 0.000 0.803 34 A CB 0.358 19.349 19.000 -0.016 0.000 1.043 34 A HN 0.885 nan 8.150 nan 0.000 0.488 35 R N 1.451 121.952 120.500 0.002 0.000 2.308 35 R HA 0.092 4.432 4.340 0.000 0.000 0.202 35 R C 2.032 178.254 176.300 -0.130 0.000 0.898 35 R CA 0.829 56.905 56.100 -0.040 0.000 1.046 35 R CB 0.243 30.549 30.300 0.010 0.000 1.026 35 R HN 0.861 nan 8.270 nan 0.000 0.512 36 G N -0.345 108.417 108.800 -0.063 0.000 2.408 36 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 36 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 36 G C 1.206 175.917 174.900 -0.314 0.000 1.150 36 G CA 0.835 45.894 45.100 -0.067 0.000 0.776 36 G HN 0.417 nan 8.290 nan 0.000 0.542 37 G N -0.074 108.602 108.800 -0.206 0.000 3.042 37 G HA2 0.216 4.176 3.960 0.000 0.000 0.212 37 G HA3 0.216 4.176 3.960 0.000 0.000 0.212 37 G C 1.577 176.342 174.900 -0.224 0.000 1.166 37 G CA -0.173 44.814 45.100 -0.189 0.000 0.767 37 G HN 0.372 nan 8.290 nan 0.000 0.546 38 L N 0.185 121.250 121.223 -0.264 0.000 1.971 38 L HA -0.131 4.209 4.340 0.000 0.000 0.215 38 L C 2.790 179.505 176.870 -0.257 0.000 1.072 38 L CA 1.308 56.017 54.840 -0.219 0.000 0.758 38 L CB -0.368 41.569 42.059 -0.204 0.000 0.889 38 L HN 0.202 nan 8.230 nan 0.000 0.433 39 I N -0.476 119.839 120.570 -0.425 0.000 2.163 39 I HA -0.233 3.937 4.170 0.000 0.000 0.243 39 I C -0.309 175.673 176.117 -0.224 0.000 1.085 39 I CA 1.553 62.647 61.300 -0.344 0.000 1.347 39 I CB -1.423 36.282 38.000 -0.492 0.000 1.044 39 I HN 0.213 nan 8.210 nan 0.000 0.408 40 P HA -0.147 nan 4.420 nan 0.000 0.217 40 P C 1.462 178.718 177.300 -0.074 0.000 1.150 40 P CA 1.724 64.771 63.100 -0.089 0.000 0.832 40 P CB -0.004 31.675 31.700 -0.035 0.000 0.787 41 A N -0.706 122.061 122.820 -0.089 0.000 1.930 41 A HA -0.137 4.184 4.320 0.000 0.000 0.217 41 A C 2.303 179.860 177.584 -0.045 0.000 1.175 41 A CA 1.536 53.540 52.037 -0.055 0.000 0.627 41 A CB -1.680 17.288 19.000 -0.054 0.000 0.815 41 A HN 0.003 nan 8.150 nan 0.000 0.443 42 V N 0.228 120.103 119.914 -0.064 0.000 2.287 42 V HA -0.301 3.819 4.120 0.000 0.000 0.248 42 V C 2.693 178.771 176.094 -0.026 0.000 1.053 42 V CA 2.368 64.641 62.300 -0.044 0.000 1.027 42 V CB -0.797 30.987 31.823 -0.064 0.000 0.646 42 V HN 0.540 nan 8.190 nan 0.000 0.447 43 R N -0.511 119.957 120.500 -0.053 0.000 2.066 43 R HA -0.058 4.282 4.340 0.000 0.000 0.232 43 R C 2.335 178.617 176.300 -0.029 0.000 1.131 43 R CA 1.313 57.373 56.100 -0.066 0.000 0.955 43 R CB -0.490 29.733 30.300 -0.128 0.000 0.851 43 R HN 0.406 nan 8.270 nan 0.000 0.432 44 L N 0.391 121.596 121.223 -0.030 0.000 2.079 44 L HA -0.217 4.123 4.340 0.000 0.000 0.210 44 L C 2.736 179.618 176.870 0.020 0.000 1.081 44 L CA 1.263 56.097 54.840 -0.009 0.000 0.752 44 L CB -0.492 41.557 42.059 -0.016 0.000 0.896 44 L HN 0.245 nan 8.230 nan 0.000 0.433 45 S N -0.963 114.750 115.700 0.022 0.000 2.359 45 S HA -0.311 4.159 4.470 0.000 0.000 0.224 45 S C 1.989 176.618 174.600 0.050 0.000 1.035 45 S CA 1.887 60.103 58.200 0.027 0.000 1.018 45 S CB -0.245 62.968 63.200 0.020 0.000 0.876 45 S HN 0.610 nan 8.310 nan 0.000 0.448 46 H N 0.215 119.274 119.070 -0.017 0.000 2.307 46 H HA 0.146 4.703 4.556 0.000 0.000 0.303 46 H C 2.048 177.382 175.328 0.010 0.000 1.073 46 H CA 1.930 57.975 56.048 -0.006 0.000 1.338 46 H CB -0.286 29.471 29.762 -0.009 0.000 1.389 46 H HN 0.409 nan 8.280 nan 0.000 0.503 47 I N 0.563 121.269 120.570 0.227 0.000 2.194 47 I HA -0.266 3.904 4.170 0.000 0.000 0.246 47 I C 1.300 177.471 176.117 0.091 0.000 1.093 47 I CA 1.113 62.523 61.300 0.183 0.000 1.355 47 I CB -0.117 37.973 38.000 0.151 0.000 1.046 47 I HN 0.296 nan 8.210 nan 0.000 0.413 48 L N 1.025 122.277 121.223 0.048 0.000 2.718 48 L HA 0.207 4.547 4.340 0.000 0.000 0.242 48 L C 0.910 177.772 176.870 -0.013 0.000 1.203 48 L CA 0.124 54.975 54.840 0.018 0.000 1.011 48 L CB -0.645 41.421 42.059 0.012 0.000 1.250 48 L HN 0.480 nan 8.230 nan 0.000 0.437 49 G N -0.140 108.637 108.800 -0.038 0.000 2.325 49 G HA2 -0.222 3.738 3.960 0.000 0.000 0.248 49 G HA3 -0.222 3.738 3.960 0.000 0.000 0.248 49 G C 0.038 174.875 174.900 -0.105 0.000 1.108 49 G CA -0.299 44.755 45.100 -0.076 0.000 0.881 49 G HN 0.545 nan 8.290 nan 0.000 0.494 50 D N -0.704 119.600 120.400 -0.159 0.000 2.704 50 D HA -0.223 4.418 4.640 0.000 0.000 0.232 50 D C 1.180 177.439 176.300 -0.068 0.000 1.183 50 D CA 1.650 55.568 54.000 -0.136 0.000 0.647 50 D CB -0.936 39.766 40.800 -0.163 0.000 1.013 50 D HN 1.208 nan 8.370 nan 0.000 0.415 51 I N -2.528 118.015 120.570 -0.044 0.000 2.581 51 I HA 0.429 4.599 4.170 0.000 0.000 0.288 51 I C -1.919 174.186 176.117 -0.019 0.000 1.047 51 I CA -1.724 59.558 61.300 -0.030 0.000 1.374 51 I CB 0.719 38.704 38.000 -0.024 0.000 1.423 51 I HN -0.247 nan 8.210 nan 0.000 0.549 52 P HA -0.011 nan 4.420 nan 0.000 0.265 52 P C -0.908 176.391 177.300 -0.002 0.000 1.187 52 P CA -0.056 63.039 63.100 -0.009 0.000 0.766 52 P CB 0.951 32.647 31.700 -0.008 0.000 0.820 53 L N 3.644 124.867 121.223 -0.001 0.000 2.313 53 L HA 0.481 4.821 4.340 0.000 0.000 0.283 53 L C -0.294 176.579 176.870 0.005 0.000 1.013 53 L CA -0.249 54.591 54.840 0.001 0.000 0.816 53 L CB 1.112 43.169 42.059 -0.003 0.000 1.236 53 L HN 0.161 nan 8.230 nan 0.000 0.419 54 K N 3.747 124.153 120.400 0.010 0.000 2.281 54 K HA 0.740 5.060 4.320 0.000 0.000 0.242 54 K C -1.381 175.227 176.600 0.013 0.000 0.971 54 K CA -0.717 55.581 56.287 0.019 0.000 0.834 54 K CB 2.505 35.020 32.500 0.027 0.000 1.181 54 K HN 0.442 nan 8.250 nan 0.000 0.435 55 V N 2.514 122.440 119.914 0.020 0.000 2.789 55 V HA 0.548 4.668 4.120 0.000 0.000 0.311 55 V C -0.537 175.567 176.094 0.016 0.000 1.073 55 V CA -0.973 61.333 62.300 0.011 0.000 0.921 55 V CB 2.301 34.127 31.823 0.005 0.000 1.009 55 V HN 0.712 nan 8.190 nan 0.000 0.426 56 I N 2.694 123.268 120.570 0.008 0.000 2.619 56 I HA 0.627 4.797 4.170 0.000 0.000 0.292 56 I C -1.934 174.185 176.117 0.003 0.000 1.100 56 I CA -0.241 61.062 61.300 0.005 0.000 1.043 56 I CB 2.214 40.216 38.000 0.004 0.000 1.239 56 I HN 0.659 nan 8.210 nan 0.000 0.420 57 D N 6.221 126.622 120.400 0.002 0.000 2.629 57 D HA 0.473 5.113 4.640 0.000 0.000 0.250 57 D C -1.540 174.757 176.300 -0.005 0.000 1.126 57 D CA -0.125 53.878 54.000 0.006 0.000 0.852 57 D CB 2.482 43.289 40.800 0.012 0.000 1.335 57 D HN 0.202 nan 8.370 nan 0.000 0.518 58 V N 4.395 124.305 119.914 -0.006 0.000 2.448 58 V HA 0.459 4.579 4.120 0.000 0.000 0.295 58 V C 0.172 176.226 176.094 -0.065 0.000 1.025 58 V CA -0.678 61.586 62.300 -0.060 0.000 0.859 58 V CB 1.843 33.626 31.823 -0.066 0.000 0.988 58 V HN 0.380 nan 8.190 nan 0.000 0.431 59 K N 3.179 123.501 120.400 -0.129 0.000 2.328 59 K HA 0.666 4.987 4.320 0.000 0.000 0.246 59 K C -1.661 174.766 176.600 -0.287 0.000 0.955 59 K CA -0.667 55.554 56.287 -0.111 0.000 0.817 59 K CB 2.319 34.771 32.500 -0.080 0.000 1.208 59 K HN 0.448 nan 8.250 nan 0.000 0.432 60 F N 1.916 121.799 119.950 -0.111 0.000 2.426 60 F HA 0.335 4.863 4.527 0.000 0.000 0.348 60 F C -0.522 175.170 175.800 -0.180 0.000 1.124 60 F CA -0.525 57.444 58.000 -0.053 0.000 1.008 60 F CB 0.851 39.825 39.000 -0.043 0.000 1.139 60 F HN 0.344 nan 8.300 nan 0.000 0.452 61 Y N 2.545 122.901 120.300 0.094 0.000 2.331 61 Y HA 0.376 4.926 4.550 0.000 0.000 0.338 61 Y C 0.072 176.016 175.900 0.073 0.000 0.992 61 Y CA -1.034 57.103 58.100 0.063 0.000 1.121 61 Y CB 1.319 39.788 38.460 0.015 0.000 1.184 61 Y HN 0.382 nan 8.280 nan 0.000 0.469 62 K N 2.575 123.074 120.400 0.164 0.000 2.339 62 K HA 0.296 4.616 4.320 0.000 0.000 0.286 62 K C 0.711 177.381 176.600 0.117 0.000 1.050 62 K CA -0.320 56.037 56.287 0.116 0.000 0.956 62 K CB 0.787 33.327 32.500 0.066 0.000 0.990 62 K HN 0.884 nan 8.250 nan 0.000 0.475 63 G N 2.617 111.471 108.800 0.090 0.000 2.529 63 G HA2 0.094 4.054 3.960 0.000 0.000 0.277 63 G HA3 0.094 4.054 3.960 0.000 0.000 0.277 63 G C 0.090 175.020 174.900 0.049 0.000 1.383 63 G CA -0.773 44.365 45.100 0.064 0.000 1.050 63 G HN 0.578 nan 8.290 nan 0.000 0.526 64 I N 1.507 122.097 120.570 0.034 0.000 2.347 64 I HA 0.082 4.252 4.170 0.000 0.000 0.294 64 I C -0.173 175.957 176.117 0.021 0.000 1.090 64 I CA -0.361 60.955 61.300 0.027 0.000 1.314 64 I CB 0.415 38.427 38.000 0.020 0.000 1.423 64 I HN 0.273 nan 8.210 nan 0.000 0.503 69 E N 0.287 120.540 120.200 0.089 0.000 2.278 69 E HA 0.408 4.758 4.350 0.000 0.000 0.272 69 E C -1.259 175.482 176.600 0.235 0.000 0.890 69 E CA -0.585 55.915 56.400 0.166 0.000 0.770 69 E CB 2.652 32.449 29.700 0.161 0.000 1.212 69 E HN 0.341 nan 8.360 nan 0.000 0.415 70 K N 3.119 123.653 120.400 0.223 0.000 2.270 70 K HA 0.452 4.772 4.320 0.000 0.000 0.255 70 K C -2.548 174.063 176.600 0.018 0.000 0.936 70 K CA -1.979 54.393 56.287 0.141 0.000 0.809 70 K CB 2.200 34.745 32.500 0.075 0.000 1.131 70 K HN 0.225 nan 8.250 nan 0.000 0.427 71 P HA 0.224 nan 4.420 nan 0.000 0.285 71 P C -0.848 176.288 177.300 -0.273 0.000 1.259 71 P CA -0.454 62.269 63.100 -0.628 0.000 0.794 71 P CB 1.393 32.680 31.700 -0.689 0.000 0.940 72 V N 4.917 124.698 119.914 -0.221 0.000 2.841 72 V HA 0.323 4.443 4.120 0.000 0.000 0.310 72 V C 0.150 176.198 176.094 -0.077 0.000 1.090 72 V CA -0.944 61.300 62.300 -0.094 0.000 0.930 72 V CB 2.333 34.138 31.823 -0.031 0.000 1.014 72 V HN 0.389 nan 8.190 nan 0.000 0.425 73 I N 4.549 125.080 120.570 -0.067 0.000 2.308 73 I HA 0.150 4.320 4.170 0.000 0.000 0.293 73 I C 1.409 177.513 176.117 -0.022 0.000 1.078 73 I CA 0.115 61.385 61.300 -0.049 0.000 1.292 73 I CB 1.182 39.148 38.000 -0.056 0.000 1.423 73 I HN 0.691 nan 8.210 nan 0.000 0.493 74 T N 6.082 120.638 114.554 0.004 0.000 2.942 74 T HA 0.164 4.514 4.350 0.000 0.000 0.265 74 T C 0.809 175.519 174.700 0.016 0.000 1.062 74 T CA 1.075 63.191 62.100 0.027 0.000 1.139 74 T CB 0.062 68.960 68.868 0.050 0.000 0.883 74 T HN 0.361 nan 8.240 nan 0.000 0.468 75 I N 2.983 123.557 120.570 0.007 0.000 2.476 75 I HA 0.304 4.474 4.170 0.000 0.000 0.281 75 I C -2.530 173.583 176.117 -0.006 0.000 1.040 75 I CA -2.436 58.872 61.300 0.014 0.000 1.094 75 I CB 2.853 40.867 38.000 0.023 0.000 1.219 75 I HN -0.039 nan 8.210 nan 0.000 0.450 76 P HA 0.374 nan 4.420 nan 0.000 0.279 76 P C -0.669 176.588 177.300 -0.071 0.000 1.276 76 P CA -0.383 62.661 63.100 -0.093 0.000 0.801 76 P CB 1.706 33.289 31.700 -0.195 0.000 1.127 77 I N 1.069 121.588 120.570 -0.085 0.000 2.330 77 I HA 0.251 4.421 4.170 0.000 0.000 0.289 77 I C 1.111 177.194 176.117 -0.057 0.000 1.001 77 I CA -0.726 60.566 61.300 -0.012 0.000 1.193 77 I CB 0.510 38.512 38.000 0.003 0.000 1.345 77 I HN 0.272 nan 8.210 nan 0.000 0.461 78 H N 4.308 123.377 119.070 -0.003 0.000 2.547 78 H HA 0.365 4.921 4.556 0.000 0.000 0.362 78 H C 0.837 176.164 175.328 -0.002 0.000 1.181 78 H CA 0.703 56.749 56.048 -0.003 0.000 1.376 78 H CB 1.299 31.059 29.762 -0.004 0.000 1.488 78 H HN 0.853 nan 8.280 nan 0.000 0.583 79 G N 1.478 110.349 108.800 0.119 0.000 2.569 79 G HA2 -0.231 3.729 3.960 0.000 0.000 0.259 79 G HA3 -0.231 3.729 3.960 0.000 0.000 0.259 79 G C -0.413 174.507 174.900 0.034 0.000 1.263 79 G CA 0.303 45.441 45.100 0.064 0.000 0.928 79 G HN 0.879 nan 8.290 nan 0.000 0.572 80 D N -1.134 119.282 120.400 0.026 0.000 2.585 80 D HA 0.590 5.230 4.640 0.000 0.000 0.254 80 D C 0.453 176.764 176.300 0.018 0.000 1.067 80 D CA -0.744 53.267 54.000 0.017 0.000 1.090 80 D CB 1.328 42.136 40.800 0.013 0.000 1.408 80 D HN 0.642 nan 8.370 nan 0.000 0.554 81 L N -0.540 120.692 121.223 0.015 0.000 3.358 81 L HA 0.217 4.557 4.340 0.000 0.000 0.301 81 L C 0.235 177.113 176.870 0.014 0.000 1.276 81 L CA -0.455 54.394 54.840 0.016 0.000 1.028 81 L CB 0.296 42.368 42.059 0.022 0.000 1.421 81 L HN 0.071 nan 8.230 nan 0.000 0.604 82 K N 1.029 121.435 120.400 0.010 0.000 2.484 82 K HA -0.060 4.261 4.320 0.000 0.000 0.280 82 K C 0.401 177.003 176.600 0.004 0.000 1.013 82 K CA 0.532 56.824 56.287 0.008 0.000 1.029 82 K CB 0.229 32.733 32.500 0.006 0.000 0.902 82 K HN 0.108 nan 8.250 nan 0.000 0.481 83 D N 1.357 121.759 120.400 0.003 0.000 2.837 83 D HA -0.159 4.481 4.640 0.000 0.000 0.230 83 D C -1.084 175.209 176.300 -0.011 0.000 1.152 83 D CA 1.050 55.048 54.000 -0.003 0.000 0.736 83 D CB -0.137 40.659 40.800 -0.006 0.000 1.084 83 D HN 0.247 nan 8.370 nan 0.000 0.429 84 K N 1.094 121.491 120.400 -0.005 0.000 2.463 84 K HA 0.391 4.711 4.320 0.000 0.000 0.255 84 K C -0.089 176.505 176.600 -0.009 0.000 0.942 84 K CA -0.628 55.651 56.287 -0.014 0.000 0.814 84 K CB 1.472 33.971 32.500 -0.002 0.000 1.122 84 K HN 0.165 nan 8.250 nan 0.000 0.425 85 R N 1.708 122.173 120.500 -0.058 0.000 2.296 85 R HA 0.273 4.613 4.340 0.000 0.000 0.323 85 R C 0.044 176.349 176.300 0.008 0.000 1.067 85 R CA -0.349 55.707 56.100 -0.073 0.000 0.946 85 R CB 0.553 30.635 30.300 -0.363 0.000 0.991 85 R HN 0.218 nan 8.270 nan 0.000 0.448 86 V N 3.514 123.523 119.914 0.160 0.000 2.850 86 V HA 0.453 4.573 4.120 0.000 0.000 0.315 86 V C -0.053 176.212 176.094 0.285 0.000 1.064 86 V CA -0.839 61.565 62.300 0.174 0.000 0.979 86 V CB 2.250 34.138 31.823 0.108 0.000 1.039 86 V HN 0.387 nan 8.190 nan 0.000 0.452 87 V N 4.004 124.036 119.914 0.196 0.000 2.525 87 V HA 0.480 4.600 4.120 0.000 0.000 0.299 87 V C -0.436 175.709 176.094 0.084 0.000 1.034 87 V CA -0.322 62.069 62.300 0.152 0.000 0.863 87 V CB 1.709 33.617 31.823 0.142 0.000 0.999 87 V HN 0.659 nan 8.190 nan 0.000 0.423 88 I N 5.072 125.683 120.570 0.068 0.000 2.315 88 I HA 0.437 4.607 4.170 0.000 0.000 0.291 88 I C -0.426 175.718 176.117 0.045 0.000 1.006 88 I CA -0.561 60.770 61.300 0.050 0.000 1.265 88 I CB 1.674 39.703 38.000 0.048 0.000 1.387 88 I HN 0.280 nan 8.210 nan 0.000 0.475 89 V N 5.570 125.501 119.914 0.029 0.000 2.459 89 V HA 0.490 4.610 4.120 0.000 0.000 0.295 89 V C -0.464 175.635 176.094 0.009 0.000 1.029 89 V CA -0.378 61.935 62.300 0.022 0.000 0.874 89 V CB 1.859 33.684 31.823 0.003 0.000 0.985 89 V HN 0.660 nan 8.190 nan 0.000 0.438 90 D N 1.323 121.736 120.400 0.021 0.000 2.579 90 D HA 0.315 4.955 4.640 0.000 0.000 0.257 90 D C 0.217 176.521 176.300 0.006 0.000 1.176 90 D CA -0.367 53.635 54.000 0.004 0.000 0.914 90 D CB 2.395 43.209 40.800 0.023 0.000 1.431 90 D HN 0.561 nan 8.370 nan 0.000 0.454 91 D N -0.164 120.202 120.400 -0.057 0.000 2.137 91 D HA 0.016 4.656 4.640 0.000 0.000 0.202 91 D C 0.706 177.028 176.300 0.037 0.000 0.970 91 D CA 0.637 54.530 54.000 -0.179 0.000 0.837 91 D CB 0.278 40.642 40.800 -0.727 0.000 0.981 91 D HN 0.068 nan 8.370 nan 0.000 0.475 92 V N -1.011 118.953 119.914 0.084 0.000 3.048 92 V HA 0.452 4.572 4.120 0.000 0.000 0.303 92 V C -1.714 174.430 176.094 0.083 0.000 1.214 92 V CA -0.825 61.581 62.300 0.177 0.000 0.984 92 V CB 2.300 34.313 31.823 0.316 0.000 1.054 92 V HN 0.131 nan 8.190 nan 0.000 0.430 93 S N 3.703 119.422 115.700 0.032 0.000 2.475 93 S HA 0.306 4.776 4.470 0.000 0.000 0.249 93 S C 0.235 174.829 174.600 -0.010 0.000 1.298 93 S CA -0.232 57.969 58.200 0.002 0.000 1.125 93 S CB 0.528 63.705 63.200 -0.039 0.000 1.054 93 S HN 0.930 nan 8.310 nan 0.000 0.484 94 D N 2.890 123.319 120.400 0.048 0.000 2.191 94 D HA -0.069 4.571 4.640 0.000 0.000 0.221 94 D C 2.048 178.479 176.300 0.218 0.000 1.006 94 D CA 2.100 56.171 54.000 0.119 0.000 0.910 94 D CB -0.175 40.703 40.800 0.131 0.000 1.031 94 D HN 0.607 nan 8.370 nan 0.000 0.447 95 T N -3.593 111.045 114.554 0.141 0.000 3.040 95 T HA 0.328 4.678 4.350 0.000 0.000 0.252 95 T C 1.665 176.405 174.700 0.067 0.000 1.064 95 T CA 1.143 63.310 62.100 0.113 0.000 1.110 95 T CB 0.531 69.388 68.868 -0.017 0.000 0.921 95 T HN 0.359 nan 8.240 nan 0.000 0.480 96 G N 1.518 110.345 108.800 0.045 0.000 2.175 96 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 96 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 96 G C 0.914 175.840 174.900 0.045 0.000 0.982 96 G CA 0.479 45.603 45.100 0.040 0.000 0.641 96 G HN 0.543 nan 8.290 nan 0.000 0.527 97 K N -0.090 120.324 120.400 0.022 0.000 2.020 97 K HA -0.102 4.218 4.320 0.000 0.000 0.212 97 K C 2.618 179.327 176.600 0.182 0.000 1.050 97 K CA 2.008 58.326 56.287 0.052 0.000 0.929 97 K CB -0.457 31.975 32.500 -0.113 0.000 0.714 97 K HN 0.393 nan 8.250 nan 0.000 0.443 98 T N 2.193 116.857 114.554 0.185 0.000 2.652 98 T HA -0.132 4.218 4.350 0.000 0.000 0.267 98 T C 1.935 176.720 174.700 0.140 0.000 1.039 98 T CA 1.202 63.450 62.100 0.246 0.000 1.153 98 T CB -0.300 68.686 68.868 0.197 0.000 0.863 98 T HN 0.113 nan 8.240 nan 0.000 0.428 99 L N 0.651 121.931 121.223 0.095 0.000 2.079 99 L HA -0.142 4.198 4.340 0.000 0.000 0.210 99 L C 2.754 179.661 176.870 0.063 0.000 1.081 99 L CA 1.433 56.313 54.840 0.067 0.000 0.752 99 L CB -0.559 41.530 42.059 0.051 0.000 0.896 99 L HN 0.364 nan 8.230 nan 0.000 0.433 100 E N -0.623 119.620 120.200 0.072 0.000 2.153 100 E HA -0.178 4.172 4.350 0.000 0.000 0.194 100 E C 2.231 178.867 176.600 0.059 0.000 0.988 100 E CA 1.127 57.564 56.400 0.061 0.000 0.811 100 E CB 0.072 29.811 29.700 0.064 0.000 0.746 100 E HN 0.311 nan 8.360 nan 0.000 0.466 101 V N 0.460 120.420 119.914 0.076 0.000 2.379 101 V HA -0.183 3.937 4.120 0.000 0.000 0.245 101 V C 2.267 178.377 176.094 0.027 0.000 1.044 101 V CA 1.043 63.370 62.300 0.046 0.000 1.036 101 V CB -0.145 31.697 31.823 0.031 0.000 0.664 101 V HN 0.124 nan 8.190 nan 0.000 0.453 102 V N 0.084 120.020 119.914 0.036 0.000 2.407 102 V HA -0.257 3.863 4.120 0.000 0.000 0.248 102 V C 2.178 178.288 176.094 0.027 0.000 1.055 102 V CA 2.044 64.360 62.300 0.027 0.000 1.049 102 V CB -0.524 31.319 31.823 0.034 0.000 0.662 102 V HN 0.452 nan 8.190 nan 0.000 0.455 103 I N -0.064 120.525 120.570 0.032 0.000 2.252 103 I HA -0.232 3.938 4.170 0.000 0.000 0.245 103 I C 2.605 178.737 176.117 0.025 0.000 1.102 103 I CA 1.811 63.129 61.300 0.031 0.000 1.385 103 I CB -0.332 37.688 38.000 0.032 0.000 1.064 103 I HN 0.415 nan 8.210 nan 0.000 0.414 104 E N 1.048 121.261 120.200 0.022 0.000 2.077 104 E HA -0.296 4.054 4.350 0.000 0.000 0.193 104 E C 2.023 178.628 176.600 0.009 0.000 0.989 104 E CA 1.385 57.794 56.400 0.015 0.000 0.800 104 E CB 0.116 29.824 29.700 0.013 0.000 0.746 104 E HN 0.304 nan 8.360 nan 0.000 0.452 105 E N 0.220 120.423 120.200 0.005 0.000 2.051 105 E HA -0.135 4.215 4.350 0.000 0.000 0.192 105 E C 2.026 178.628 176.600 0.004 0.000 0.991 105 E CA 1.291 57.690 56.400 -0.003 0.000 0.799 105 E CB -0.294 29.400 29.700 -0.009 0.000 0.748 105 E HN 0.149 nan 8.360 nan 0.000 0.449 106 V N 0.940 120.861 119.914 0.013 0.000 2.392 106 V HA -0.257 3.863 4.120 0.000 0.000 0.249 106 V C 2.182 178.289 176.094 0.021 0.000 1.059 106 V CA 2.101 64.413 62.300 0.020 0.000 1.051 106 V CB -0.403 31.438 31.823 0.031 0.000 0.658 106 V HN 0.256 nan 8.190 nan 0.000 0.455 107 K N -0.295 120.117 120.400 0.020 0.000 2.155 107 K HA -0.112 4.208 4.320 0.000 0.000 0.203 107 K C 2.169 178.777 176.600 0.013 0.000 1.052 107 K CA 0.972 57.271 56.287 0.019 0.000 0.948 107 K CB -0.127 32.384 32.500 0.019 0.000 0.728 107 K HN 0.401 nan 8.250 nan 0.000 0.448 108 K N 0.638 121.042 120.400 0.007 0.000 2.288 108 K HA -0.004 4.317 4.320 0.000 0.000 0.201 108 K C 1.502 178.102 176.600 0.001 0.000 1.048 108 K CA 0.683 56.971 56.287 0.002 0.000 0.956 108 K CB 0.135 32.633 32.500 -0.005 0.000 0.746 108 K HN 0.105 nan 8.250 nan 0.000 0.461 109 L N -0.074 121.152 121.223 0.004 0.000 2.591 109 L HA 0.129 4.469 4.340 0.000 0.000 0.228 109 L C 0.812 177.688 176.870 0.010 0.000 1.133 109 L CA 0.114 54.958 54.840 0.005 0.000 0.880 109 L CB -0.009 42.054 42.059 0.006 0.000 1.033 109 L HN 0.331 nan 8.230 nan 0.000 0.450 110 G N 0.724 109.531 108.800 0.012 0.000 2.182 110 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 110 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 110 G C 0.432 175.343 174.900 0.019 0.000 1.042 110 G CA 0.025 45.133 45.100 0.014 0.000 0.775 110 G HN 0.513 nan 8.290 nan 0.000 0.501 111 A N -0.206 122.629 122.820 0.026 0.000 2.567 111 A HA 0.477 4.797 4.320 0.000 0.000 0.240 111 A C 1.495 179.101 177.584 0.037 0.000 1.053 111 A CA 1.515 53.573 52.037 0.035 0.000 0.755 111 A CB 0.289 19.317 19.000 0.047 0.000 0.978 111 A HN 0.720 nan 8.150 nan 0.000 0.507 112 K N 1.117 121.537 120.400 0.034 0.000 2.026 112 K HA -0.102 4.218 4.320 0.000 0.000 0.208 112 K C 0.559 177.191 176.600 0.054 0.000 1.048 112 K CA 1.840 58.146 56.287 0.032 0.000 0.929 112 K CB 0.060 32.570 32.500 0.017 0.000 0.713 112 K HN 0.840 nan 8.250 nan 0.000 0.439 113 E N -0.123 120.126 120.200 0.082 0.000 2.352 113 E HA 0.327 4.677 4.350 0.000 0.000 0.280 113 E C -1.544 175.168 176.600 0.186 0.000 0.930 113 E CA -0.614 55.868 56.400 0.137 0.000 0.765 113 E CB 1.459 31.271 29.700 0.186 0.000 1.219 113 E HN 0.118 nan 8.360 nan 0.000 0.434 114 I N 2.595 123.259 120.570 0.155 0.000 2.603 114 I HA 0.536 4.706 4.170 0.000 0.000 0.300 114 I C -0.666 175.500 176.117 0.082 0.000 1.017 114 I CA -0.993 60.386 61.300 0.131 0.000 1.098 114 I CB 1.984 40.030 38.000 0.077 0.000 1.279 114 I HN 0.283 nan 8.210 nan 0.000 0.437 115 K N 4.446 124.873 120.400 0.045 0.000 2.535 115 K HA 0.625 4.945 4.320 0.000 0.000 0.251 115 K C -1.650 174.966 176.600 0.027 0.000 0.942 115 K CA -0.366 55.883 56.287 -0.062 0.000 0.798 115 K CB 1.894 34.149 32.500 -0.409 0.000 1.267 115 K HN 0.362 nan 8.250 nan 0.000 0.434 116 I N 2.267 122.869 120.570 0.054 0.000 2.377 116 I HA 0.656 4.826 4.170 0.000 0.000 0.293 116 I C -0.617 175.597 176.117 0.163 0.000 0.987 116 I CA -0.311 61.040 61.300 0.085 0.000 1.185 116 I CB 1.988 40.023 38.000 0.059 0.000 1.341 116 I HN 0.635 nan 8.210 nan 0.000 0.455 117 A N 5.652 128.558 122.820 0.144 0.000 2.353 117 A HA 0.798 5.118 4.320 0.000 0.000 0.299 117 A C -0.997 176.667 177.584 0.134 0.000 1.089 117 A CA -0.406 51.737 52.037 0.177 0.000 0.736 117 A CB 0.855 19.905 19.000 0.085 0.000 1.195 117 A HN 0.745 nan 8.150 nan 0.000 0.447 118 C N 1.479 120.882 119.300 0.173 0.000 2.971 118 C HA 0.537 4.997 4.460 0.000 0.000 0.310 118 C C 1.751 176.875 174.990 0.225 0.000 1.285 118 C CA -0.570 58.545 59.018 0.163 0.000 1.593 118 C CB 1.276 29.094 27.740 0.130 0.000 2.076 118 C HN 0.945 nan 8.230 nan 0.000 0.472 119 L N 1.146 122.534 121.223 0.274 0.000 2.068 119 L HA 0.168 4.508 4.340 0.000 0.000 0.204 119 L C 1.182 178.334 176.870 0.469 0.000 1.076 119 L CA 1.457 56.531 54.840 0.390 0.000 0.753 119 L CB -0.463 41.941 42.059 0.575 0.000 0.910 119 L HN 0.824 nan 8.230 nan 0.000 0.439 120 A N -0.600 122.478 122.820 0.429 0.000 2.387 120 A HA 0.776 5.096 4.320 0.000 0.000 0.303 120 A C -0.729 176.888 177.584 0.054 0.000 1.145 120 A CA -0.394 51.834 52.037 0.318 0.000 0.801 120 A CB 2.090 21.275 19.000 0.309 0.000 1.342 120 A HN 0.042 nan 8.150 nan 0.000 0.440 121 M N 0.426 119.950 119.600 -0.127 0.000 2.465 121 M HA 0.419 4.899 4.480 0.000 0.000 0.284 121 M C -2.170 173.925 176.300 -0.342 0.000 1.212 121 M CA -0.255 54.827 55.300 -0.363 0.000 0.910 121 M CB 2.043 34.061 32.600 -0.971 0.000 1.725 121 M HN 0.706 nan 8.290 nan 0.000 0.477 122 K N 3.853 124.022 120.400 -0.385 0.000 2.292 122 K HA 0.437 4.757 4.320 0.000 0.000 0.257 122 K C -2.218 173.994 176.600 -0.646 0.000 0.940 122 K CA -1.638 54.279 56.287 -0.618 0.000 0.811 122 K CB 2.103 34.139 32.500 -0.773 0.000 1.120 122 K HN 0.311 nan 8.250 nan 0.000 0.428 123 P HA -0.196 nan 4.420 nan 0.000 0.218 123 P C 0.460 177.638 177.300 -0.203 0.000 1.154 123 P CA 1.493 64.374 63.100 -0.365 0.000 0.872 123 P CB -0.014 31.501 31.700 -0.309 0.000 0.790 124 W N -1.542 119.729 121.300 -0.049 0.000 3.377 124 W HA 0.306 4.966 4.660 0.000 0.000 0.277 124 W C 0.326 176.814 176.519 -0.052 0.000 1.311 124 W CA -0.390 56.927 57.345 -0.046 0.000 1.703 124 W CB -2.021 27.410 29.460 -0.047 0.000 1.095 124 W HN -0.214 nan 8.180 nan 0.000 0.715 125 T N 1.307 115.930 114.554 0.115 0.000 2.918 125 T HA 0.170 4.520 4.350 0.000 0.000 0.302 125 T C 1.433 176.171 174.700 0.063 0.000 1.045 125 T CA 0.628 62.791 62.100 0.106 0.000 1.114 125 T CB 1.000 69.860 68.868 -0.014 0.000 0.965 125 T HN 0.254 nan 8.240 nan 0.000 0.540 126 S N 2.192 117.926 115.700 0.058 0.000 2.558 126 S HA 0.176 4.646 4.470 0.000 0.000 0.217 126 S C 0.304 174.917 174.600 0.021 0.000 0.975 126 S CA -0.290 57.931 58.200 0.037 0.000 0.912 126 S CB 0.207 63.428 63.200 0.034 0.000 0.776 126 S HN 0.461 nan 8.310 nan 0.000 0.526 127 V N 2.550 122.471 119.914 0.013 0.000 2.385 127 V HA 0.361 4.481 4.120 0.000 0.000 0.277 127 V C -0.460 175.622 176.094 -0.020 0.000 1.012 127 V CA -0.789 61.514 62.300 0.005 0.000 0.832 127 V CB 1.383 33.216 31.823 0.016 0.000 1.028 127 V HN 0.229 nan 8.190 nan 0.000 0.436 128 V N 7.379 127.280 119.914 -0.022 0.000 2.470 128 V HA 0.206 4.326 4.120 0.000 0.000 0.276 128 V C -1.789 174.304 176.094 -0.002 0.000 1.040 128 V CA -1.230 61.047 62.300 -0.038 0.000 1.008 128 V CB 1.003 32.821 31.823 -0.008 0.000 0.990 128 V HN 0.675 nan 8.190 nan 0.000 0.477 129 P HA 0.103 nan 4.420 nan 0.000 0.268 129 P C 0.106 177.460 177.300 0.090 0.000 1.208 129 P CA -0.033 63.117 63.100 0.083 0.000 0.777 129 P CB 0.620 32.405 31.700 0.142 0.000 0.875 130 D N -0.287 120.119 120.400 0.009 0.000 2.277 130 D HA -0.034 4.606 4.640 0.000 0.000 0.208 130 D C -0.291 175.726 176.300 -0.472 0.000 0.962 130 D CA 1.372 55.228 54.000 -0.238 0.000 0.865 130 D CB -0.136 40.483 40.800 -0.302 0.000 0.939 130 D HN 0.430 nan 8.370 nan 0.000 0.510 131 Y N -0.771 119.556 120.300 0.045 0.000 2.433 131 Y HA 0.427 4.977 4.550 0.000 0.000 0.337 131 Y C -0.818 175.164 175.900 0.137 0.000 1.026 131 Y CA -1.632 56.477 58.100 0.016 0.000 1.037 131 Y CB 1.215 39.661 38.460 -0.024 0.000 1.245 131 Y HN -0.124 nan 8.280 nan 0.000 0.443 132 Y N -1.229 119.124 120.300 0.089 0.000 2.677 132 Y HA 0.715 5.265 4.550 0.000 0.000 0.334 132 Y C -1.477 174.396 175.900 -0.044 0.000 1.196 132 Y CA -1.192 56.930 58.100 0.036 0.000 1.059 132 Y CB 0.352 38.831 38.460 0.032 0.000 1.315 132 Y HN 0.293 nan 8.280 nan 0.000 0.455 133 V N -0.099 119.864 119.914 0.081 0.000 2.950 133 V HA 0.264 4.384 4.120 0.000 0.000 0.231 133 V C -0.104 175.861 176.094 -0.215 0.000 1.205 133 V CA 0.190 62.328 62.300 -0.270 0.000 1.239 133 V CB 0.033 31.474 31.823 -0.637 0.000 1.050 133 V HN 0.626 nan 8.190 nan 0.000 0.498 134 F N 1.228 121.297 119.950 0.198 0.000 2.375 134 F HA 0.625 5.152 4.527 0.000 0.000 0.333 134 F C 0.449 176.334 175.800 0.142 0.000 1.104 134 F CA -0.228 57.844 58.000 0.121 0.000 1.149 134 F CB 0.633 39.654 39.000 0.035 0.000 1.190 134 F HN -0.039 nan 8.300 nan 0.000 0.533 135 R N 1.564 122.218 120.500 0.256 0.000 2.514 135 R HA 0.604 4.944 4.340 0.000 0.000 0.296 135 R C -1.296 175.008 176.300 0.007 0.000 1.012 135 R CA -0.228 55.932 56.100 0.099 0.000 0.897 135 R CB 1.879 32.272 30.300 0.154 0.000 1.184 135 R HN 0.848 nan 8.270 nan 0.000 0.440 136 T N 1.158 115.653 114.554 -0.097 0.000 2.749 136 T HA 0.230 4.580 4.350 0.000 0.000 0.310 136 T C -0.525 174.023 174.700 -0.253 0.000 1.496 136 T CA -0.486 61.536 62.100 -0.131 0.000 1.006 136 T CB 1.833 70.643 68.868 -0.097 0.000 1.457 136 T HN 0.732 nan 8.240 nan 0.000 0.497 137 E N 0.001 120.067 120.200 -0.223 0.000 2.514 137 E HA 0.244 4.594 4.350 0.000 0.000 0.215 137 E C 0.228 176.816 176.600 -0.020 0.000 0.946 137 E CA -0.215 56.003 56.400 -0.303 0.000 1.038 137 E CB 0.647 30.206 29.700 -0.235 0.000 1.069 137 E HN 0.366 nan 8.360 nan 0.000 0.503 138 K N 0.746 121.132 120.400 -0.023 0.000 2.187 138 K HA -0.014 4.306 4.320 0.000 0.000 0.247 138 K C -0.245 176.398 176.600 0.072 0.000 1.019 138 K CA -0.345 55.962 56.287 0.033 0.000 0.893 138 K CB 0.465 32.946 32.500 -0.031 0.000 1.025 138 K HN -0.006 nan 8.250 nan 0.000 0.500 139 W N 3.727 124.943 121.300 -0.139 0.000 2.419 139 W HA 0.169 4.829 4.660 0.000 0.000 0.312 139 W C -0.805 175.518 176.519 -0.327 0.000 1.323 139 W CA -0.707 56.531 57.345 -0.179 0.000 1.293 139 W CB -0.441 28.913 29.460 -0.176 0.000 1.324 139 W HN 0.340 nan 8.180 nan 0.000 0.512 140 I N 7.131 127.735 120.570 0.056 0.000 2.331 140 I HA 0.115 4.285 4.170 0.000 0.000 0.292 140 I C -0.157 175.765 176.117 -0.324 0.000 0.998 140 I CA -0.857 60.257 61.300 -0.309 0.000 1.267 140 I CB 1.194 38.904 38.000 -0.484 0.000 1.386 140 I HN -0.120 nan 8.210 nan 0.000 0.476 141 V N 7.458 127.011 119.914 -0.603 0.000 2.311 141 V HA 0.302 4.422 4.120 0.000 0.000 0.275 141 V C 0.016 175.747 176.094 -0.604 0.000 1.022 141 V CA -0.420 61.579 62.300 -0.501 0.000 0.830 141 V CB 0.538 31.941 31.823 -0.701 0.000 1.012 141 V HN 0.381 nan 8.190 nan 0.000 0.452 142 F N 6.341 125.970 119.950 -0.535 0.000 2.403 142 F HA 0.287 4.814 4.527 0.000 0.000 0.320 142 F C -0.887 174.370 175.800 -0.905 0.000 1.176 142 F CA -1.601 55.831 58.000 -0.946 0.000 1.206 142 F CB 0.300 38.338 39.000 -1.603 0.000 1.235 142 F HN 0.348 nan 8.300 nan 0.000 0.565 143 P HA -0.176 nan 4.420 nan 0.000 0.218 143 P C 0.876 177.862 177.300 -0.523 0.000 1.148 143 P CA 1.672 64.218 63.100 -0.923 0.000 0.822 143 P CB -0.177 30.376 31.700 -1.912 0.000 0.784 144 W N -0.207 120.961 121.300 -0.220 0.000 2.800 144 W HA 0.199 4.859 4.660 0.000 0.000 0.249 144 W C 0.302 176.906 176.519 0.141 0.000 1.294 144 W CA -0.222 57.185 57.345 0.103 0.000 1.402 144 W CB -1.190 28.376 29.460 0.177 0.000 1.126 144 W HN -0.082 nan 8.180 nan 0.000 0.652 145 E N 1.266 121.539 120.200 0.123 0.000 2.280 145 E HA 0.171 4.521 4.350 0.000 0.000 0.264 145 E C -0.397 176.330 176.600 0.212 0.000 1.064 145 E CA -0.788 55.721 56.400 0.183 0.000 0.900 145 E CB 1.042 30.810 29.700 0.113 0.000 1.123 145 E HN 0.022 nan 8.360 nan 0.000 0.418 146 E N 0.887 121.214 120.200 0.212 0.000 2.338 146 E HA 0.076 4.426 4.350 0.000 0.000 0.272 146 E C -0.850 175.941 176.600 0.320 0.000 1.029 146 E CA -0.278 56.258 56.400 0.227 0.000 0.872 146 E CB 0.498 30.298 29.700 0.167 0.000 1.015 146 E HN 0.207 nan 8.360 nan 0.000 0.417 147 F N 4.152 124.127 119.950 0.042 0.000 2.466 147 F HA 0.172 4.699 4.527 0.000 0.000 0.363 147 F C -1.661 174.153 175.800 0.024 0.000 1.109 147 F CA -2.409 55.621 58.000 0.050 0.000 1.161 147 F CB -0.100 38.908 39.000 0.013 0.000 1.117 147 F HN 0.222 nan 8.300 nan 0.000 0.539 148 P HA 0.098 nan 4.420 nan 0.000 0.265 148 P C -0.790 176.517 177.300 0.012 0.000 1.193 148 P CA 0.016 63.126 63.100 0.017 0.000 0.765 148 P CB 0.634 32.253 31.700 -0.136 0.000 0.823 149 V N 4.661 124.591 119.914 0.027 0.000 2.581 149 V HA 0.351 4.471 4.120 0.000 0.000 0.303 149 V C 0.210 176.306 176.094 0.003 0.000 1.041 149 V CA -0.552 61.757 62.300 0.016 0.000 0.907 149 V CB 1.687 33.528 31.823 0.031 0.000 0.994 149 V HN 0.321 nan 8.190 nan 0.000 0.442 150 I N 3.919 124.484 120.570 -0.009 0.000 2.339 150 I HA 0.445 4.615 4.170 0.000 0.000 0.290 150 I C 0.208 176.327 176.117 0.003 0.000 0.994 150 I CA 0.159 61.456 61.300 -0.005 0.000 1.191 150 I CB 1.298 39.286 38.000 -0.020 0.000 1.343 150 I HN 0.653 nan 8.210 nan 0.000 0.458 151 E N 4.999 125.206 120.200 0.011 0.000 2.320 151 E HA 0.520 4.870 4.350 0.000 0.000 0.264 151 E C -0.706 175.900 176.600 0.011 0.000 0.923 151 E CA -1.145 55.262 56.400 0.011 0.000 0.796 151 E CB 2.013 31.722 29.700 0.015 0.000 1.262 151 E HN 0.374 nan 8.360 nan 0.000 0.428 152 K N 0.000 120.405 120.400 0.009 0.000 2.780 152 K HA 0.000 4.320 4.320 0.000 0.000 0.191 152 K CA 0.000 56.292 56.287 0.009 0.000 0.838 152 K CB 0.000 32.504 32.500 0.006 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543