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_A DATA FIRST_RESID 1 DATA SEQUENCE MDKVYLTWWQ VDRAIFALAE KLREYKPDVI IGVARGGLIP AVRLSHILGD DATA SEQUENCE IPLKVIDVKF YKGXXERGEK PVITIPIHGD LKDKRVVIVD DVSDTGKTLE DATA SEQUENCE VVIEEVKKLG AKEIKIACLA MKPWTSVVPD YYVFRTEKWI VFPWEEFPVI DATA SEQUENCE EKE 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 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 D N -0.077 120.341 120.400 0.029 0.000 2.336 2 D HA 0.158 4.798 4.640 -0.000 0.000 0.228 2 D C -0.143 176.169 176.300 0.019 0.000 1.120 2 D CA 0.124 54.137 54.000 0.021 0.000 0.839 2 D CB 0.344 41.150 40.800 0.011 0.000 0.932 2 D HN 0.305 nan 8.370 nan 0.000 0.509 3 K N -0.059 120.357 120.400 0.027 0.000 2.208 3 K HA 0.550 4.870 4.320 -0.000 0.000 0.247 3 K C -0.974 175.566 176.600 -0.100 0.000 0.953 3 K CA -1.106 55.133 56.287 -0.080 0.000 0.837 3 K CB 2.795 35.145 32.500 -0.250 0.000 1.131 3 K HN -0.168 nan 8.250 nan 0.000 0.431 4 V N 3.350 123.113 119.914 -0.251 0.000 2.350 4 V HA 0.176 4.296 4.120 -0.000 0.000 0.276 4 V C -1.188 174.674 176.094 -0.387 0.000 1.028 4 V CA -0.562 61.598 62.300 -0.233 0.000 0.860 4 V CB 0.102 31.750 31.823 -0.292 0.000 0.990 4 V HN 0.557 nan 8.190 nan 0.000 0.453 5 Y N 5.127 125.276 120.300 -0.251 0.000 2.595 5 Y HA 0.420 4.970 4.550 0.000 0.000 0.336 5 Y C 0.396 176.142 175.900 -0.256 0.000 0.996 5 Y CA -0.675 57.276 58.100 -0.248 0.000 1.260 5 Y CB 0.698 39.055 38.460 -0.171 0.000 1.108 5 Y HN 0.415 nan 8.280 nan 0.000 0.509 6 L N 4.303 125.359 121.223 -0.280 0.000 2.410 6 L HA 0.141 4.481 4.340 -0.000 0.000 0.273 6 L C 0.898 177.673 176.870 -0.158 0.000 1.144 6 L CA -0.200 54.464 54.840 -0.294 0.000 0.863 6 L CB 0.634 42.422 42.059 -0.452 0.000 1.140 6 L HN 0.640 nan 8.230 nan 0.000 0.463 7 T N -1.384 113.148 114.554 -0.038 0.000 2.788 7 T HA 0.050 4.400 4.350 -0.000 0.000 0.287 7 T C 0.893 175.671 174.700 0.131 0.000 1.007 7 T CA -0.401 61.742 62.100 0.072 0.000 1.005 7 T CB 0.772 69.757 68.868 0.195 0.000 1.012 7 T HN 0.575 nan 8.240 nan 0.000 0.530 8 W N -0.465 120.981 121.300 0.243 0.000 2.402 8 W HA 0.110 4.770 4.660 -0.000 0.000 0.286 8 W C 2.206 178.951 176.519 0.377 0.000 1.221 8 W CA -0.386 57.130 57.345 0.284 0.000 1.257 8 W CB -0.031 29.577 29.460 0.246 0.000 1.120 8 W HN 0.817 nan 8.180 nan 0.000 0.551 9 W N 0.766 122.280 121.300 0.357 0.000 2.425 9 W HA -0.190 4.470 4.660 0.000 0.000 0.277 9 W C 1.719 178.396 176.519 0.263 0.000 1.231 9 W CA 0.964 58.474 57.345 0.275 0.000 1.248 9 W CB 0.007 29.592 29.460 0.209 0.000 1.117 9 W HN -0.013 nan 8.180 nan 0.000 0.568 10 Q N -0.282 119.664 119.800 0.243 0.000 2.137 10 Q HA -0.161 4.179 4.340 -0.000 0.000 0.198 10 Q C 2.080 178.232 176.000 0.254 0.000 0.960 10 Q CA 1.452 57.344 55.803 0.148 0.000 0.847 10 Q CB -0.237 28.588 28.738 0.144 0.000 0.915 10 Q HN 0.150 nan 8.270 nan 0.000 0.448 11 V N 1.102 121.190 119.914 0.290 0.000 2.453 11 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 11 V C 1.585 177.844 176.094 0.274 0.000 1.048 11 V CA 1.665 64.166 62.300 0.336 0.000 1.049 11 V CB -0.343 31.715 31.823 0.393 0.000 0.672 11 V HN 0.291 nan 8.190 nan 0.000 0.457 12 D N 0.137 120.724 120.400 0.312 0.000 2.084 12 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 12 D C 2.477 178.801 176.300 0.039 0.000 0.985 12 D CA 1.215 55.340 54.000 0.208 0.000 0.826 12 D CB -0.140 40.987 40.800 0.545 0.000 0.978 12 D HN 0.314 nan 8.370 nan 0.000 0.456 13 R N 0.383 120.825 120.500 -0.096 0.000 2.096 13 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 13 R C 2.231 178.505 176.300 -0.045 0.000 1.127 13 R CA 1.146 57.144 56.100 -0.171 0.000 0.968 13 R CB -0.223 29.739 30.300 -0.563 0.000 0.861 13 R HN 0.074 nan 8.270 nan 0.000 0.440 14 A N 0.952 123.766 122.820 -0.009 0.000 1.972 14 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 14 A C 2.068 179.645 177.584 -0.012 0.000 1.169 14 A CA 1.099 53.121 52.037 -0.025 0.000 0.635 14 A CB -0.340 18.734 19.000 0.125 0.000 0.810 14 A HN 0.189 nan 8.150 nan 0.000 0.446 15 I N -2.120 118.434 120.570 -0.027 0.000 2.406 15 I HA -0.149 4.021 4.170 -0.000 0.000 0.249 15 I C 2.071 178.115 176.117 -0.121 0.000 1.122 15 I CA 0.932 62.170 61.300 -0.103 0.000 1.431 15 I CB -0.241 37.653 38.000 -0.178 0.000 1.087 15 I HN 0.340 nan 8.210 nan 0.000 0.424 16 F N 0.754 120.711 119.950 0.012 0.000 2.234 16 F HA -0.162 4.365 4.527 0.000 0.000 0.299 16 F C 2.602 178.382 175.800 -0.033 0.000 1.087 16 F CA 0.851 58.852 58.000 0.001 0.000 1.340 16 F CB -0.263 38.746 39.000 0.015 0.000 1.031 16 F HN 0.015 nan 8.300 nan 0.000 0.500 17 A N 0.274 123.160 122.820 0.110 0.000 1.898 17 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 17 A C 2.099 179.670 177.584 -0.021 0.000 1.181 17 A CA 1.235 53.282 52.037 0.016 0.000 0.620 17 A CB -0.991 17.980 19.000 -0.049 0.000 0.819 17 A HN 0.375 nan 8.150 nan 0.000 0.442 18 L N -0.735 120.466 121.223 -0.037 0.000 2.201 18 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 18 L C 3.009 179.808 176.870 -0.118 0.000 1.105 18 L CA 0.804 55.593 54.840 -0.086 0.000 0.775 18 L CB -0.436 41.590 42.059 -0.057 0.000 0.913 18 L HN 0.441 nan 8.230 nan 0.000 0.440 19 A N -0.469 122.328 122.820 -0.039 0.000 1.898 19 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 19 A C 2.264 179.831 177.584 -0.028 0.000 1.181 19 A CA 1.318 53.346 52.037 -0.015 0.000 0.620 19 A CB -0.312 18.737 19.000 0.081 0.000 0.819 19 A HN 0.278 nan 8.150 nan 0.000 0.442 20 E N 0.008 120.203 120.200 -0.008 0.000 2.077 20 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 20 E C 1.972 178.538 176.600 -0.057 0.000 0.989 20 E CA 1.344 57.734 56.400 -0.016 0.000 0.800 20 E CB -0.190 29.509 29.700 -0.002 0.000 0.746 20 E HN 0.409 nan 8.360 nan 0.000 0.452 21 K N 0.398 120.730 120.400 -0.114 0.000 2.148 21 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 21 K C 2.150 178.570 176.600 -0.301 0.000 1.050 21 K CA 0.406 56.589 56.287 -0.172 0.000 0.942 21 K CB -0.305 32.072 32.500 -0.205 0.000 0.724 21 K HN 0.083 nan 8.250 nan 0.000 0.446 22 L N -0.238 120.775 121.223 -0.350 0.000 2.217 22 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 22 L C 2.156 178.998 176.870 -0.047 0.000 1.107 22 L CA 0.870 55.555 54.840 -0.259 0.000 0.783 22 L CB -0.152 41.781 42.059 -0.210 0.000 0.919 22 L HN 0.099 nan 8.230 nan 0.000 0.442 23 R N 0.098 120.574 120.500 -0.041 0.000 2.096 23 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 23 R C 2.139 178.445 176.300 0.010 0.000 1.127 23 R CA 1.445 57.540 56.100 -0.008 0.000 0.968 23 R CB -0.167 30.130 30.300 -0.005 0.000 0.861 23 R HN 0.437 nan 8.270 nan 0.000 0.440 24 E N -0.685 119.529 120.200 0.023 0.000 2.077 24 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 24 E C 1.548 178.210 176.600 0.104 0.000 0.989 24 E CA 1.232 57.665 56.400 0.056 0.000 0.800 24 E CB -0.181 29.562 29.700 0.072 0.000 0.746 24 E HN 0.382 nan 8.360 nan 0.000 0.452 25 Y N 1.598 121.897 120.300 -0.001 0.000 2.439 25 Y HA -0.050 4.500 4.550 -0.000 0.000 0.292 25 Y C -0.161 175.746 175.900 0.012 0.000 1.130 25 Y CA 0.792 58.911 58.100 0.031 0.000 1.254 25 Y CB 0.147 38.644 38.460 0.063 0.000 1.000 25 Y HN -0.220 nan 8.280 nan 0.000 0.554 26 K N 0.500 120.843 120.400 -0.095 0.000 4.387 26 K HA -0.172 4.148 4.320 -0.000 0.000 0.290 26 K C -2.748 173.673 176.600 -0.298 0.000 0.936 26 K CA 0.302 56.490 56.287 -0.166 0.000 0.890 26 K CB -1.388 31.016 32.500 -0.159 0.000 1.617 26 K HN 0.280 nan 8.250 nan 0.000 0.437 27 P HA 0.042 nan 4.420 nan 0.000 0.271 27 P C 0.075 177.333 177.300 -0.069 0.000 1.216 27 P CA -0.198 62.861 63.100 -0.068 0.000 0.776 27 P CB 0.650 32.426 31.700 0.127 0.000 0.881 28 D N 0.343 120.709 120.400 -0.057 0.000 2.338 28 D HA 0.105 4.745 4.640 -0.000 0.000 0.208 28 D C 0.128 176.422 176.300 -0.010 0.000 0.997 28 D CA 0.799 54.775 54.000 -0.040 0.000 0.880 28 D CB 0.535 41.308 40.800 -0.044 0.000 0.980 28 D HN 0.106 nan 8.370 nan 0.000 0.509 29 V N 0.592 120.513 119.914 0.012 0.000 3.077 29 V HA 0.358 4.478 4.120 -0.000 0.000 0.299 29 V C -1.762 174.347 176.094 0.025 0.000 1.276 29 V CA -0.807 61.500 62.300 0.011 0.000 0.993 29 V CB 2.427 34.256 31.823 0.010 0.000 1.076 29 V HN -0.156 nan 8.190 nan 0.000 0.434 30 I N 6.263 126.835 120.570 0.004 0.000 2.377 30 I HA 0.500 4.670 4.170 -0.000 0.000 0.293 30 I C -0.455 175.655 176.117 -0.012 0.000 0.987 30 I CA -0.531 60.769 61.300 -0.000 0.000 1.185 30 I CB 1.797 39.782 38.000 -0.025 0.000 1.341 30 I HN 0.441 nan 8.210 nan 0.000 0.455 31 I N 5.723 126.290 120.570 -0.005 0.000 2.337 31 I HA 0.281 4.451 4.170 -0.000 0.000 0.285 31 I C 0.710 176.811 176.117 -0.027 0.000 1.041 31 I CA -0.310 60.980 61.300 -0.016 0.000 1.199 31 I CB 1.219 39.216 38.000 -0.005 0.000 1.370 31 I HN 0.616 nan 8.210 nan 0.000 0.470 32 G N 5.912 114.685 108.800 -0.044 0.000 2.355 32 G HA2 0.427 4.387 3.960 -0.000 0.000 0.276 32 G HA3 0.427 4.387 3.960 -0.000 0.000 0.276 32 G C -0.338 174.532 174.900 -0.050 0.000 1.198 32 G CA -0.224 44.842 45.100 -0.056 0.000 0.876 32 G HN 0.352 nan 8.290 nan 0.000 0.478 33 V N 2.775 122.663 119.914 -0.043 0.000 2.333 33 V HA 0.519 4.639 4.120 -0.000 0.000 0.274 33 V C 0.950 177.024 176.094 -0.032 0.000 1.028 33 V CA -0.811 61.471 62.300 -0.029 0.000 0.851 33 V CB 0.561 32.378 31.823 -0.009 0.000 1.000 33 V HN 1.024 nan 8.190 nan 0.000 0.456 34 A N 6.030 128.833 122.820 -0.029 0.000 2.406 34 A HA 0.415 4.735 4.320 -0.000 0.000 0.243 34 A C 1.245 178.840 177.584 0.018 0.000 1.082 34 A CA -0.017 52.007 52.037 -0.021 0.000 0.786 34 A CB 0.376 19.364 19.000 -0.020 0.000 1.029 34 A HN 0.823 nan 8.150 nan 0.000 0.495 35 R N 1.443 121.971 120.500 0.047 0.000 2.087 35 R HA 0.012 4.352 4.340 -0.000 0.000 0.213 35 R C 2.200 178.480 176.300 -0.033 0.000 1.137 35 R CA 1.085 57.199 56.100 0.023 0.000 1.022 35 R CB -0.624 29.724 30.300 0.080 0.000 0.920 35 R HN 0.850 nan 8.270 nan 0.000 0.451 36 G N 0.543 109.391 108.800 0.079 0.000 2.498 36 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 36 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 36 G C 1.369 176.113 174.900 -0.260 0.000 1.119 36 G CA 0.852 45.970 45.100 0.029 0.000 0.766 36 G HN 0.440 nan 8.290 nan 0.000 0.552 37 G N 0.579 109.297 108.800 -0.136 0.000 2.509 37 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.218 37 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.218 37 G C 1.636 176.417 174.900 -0.197 0.000 1.124 37 G CA 0.315 45.327 45.100 -0.146 0.000 0.776 37 G HN 0.457 nan 8.290 nan 0.000 0.547 38 L N -0.428 120.651 121.223 -0.240 0.000 2.109 38 L HA 0.029 4.369 4.340 -0.000 0.000 0.207 38 L C 2.663 179.364 176.870 -0.281 0.000 1.086 38 L CA 0.182 54.889 54.840 -0.222 0.000 0.760 38 L CB -0.302 41.643 42.059 -0.190 0.000 0.910 38 L HN 0.114 nan 8.230 nan 0.000 0.437 39 I N 0.325 120.609 120.570 -0.477 0.000 2.118 39 I HA -0.217 3.953 4.170 -0.000 0.000 0.241 39 I C -0.374 175.597 176.117 -0.243 0.000 1.070 39 I CA 2.113 63.144 61.300 -0.449 0.000 1.327 39 I CB -1.454 35.987 38.000 -0.931 0.000 1.034 39 I HN 0.184 nan 8.210 nan 0.000 0.405 40 P HA -0.073 nan 4.420 nan 0.000 0.216 40 P C 1.513 178.748 177.300 -0.108 0.000 1.153 40 P CA 1.803 64.833 63.100 -0.117 0.000 0.844 40 P CB -0.119 31.533 31.700 -0.081 0.000 0.787 41 A N -0.305 122.440 122.820 -0.125 0.000 1.902 41 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 41 A C 2.401 179.909 177.584 -0.125 0.000 1.181 41 A CA 1.794 53.767 52.037 -0.106 0.000 0.623 41 A CB -1.725 17.213 19.000 -0.103 0.000 0.818 41 A HN 0.034 nan 8.150 nan 0.000 0.443 42 V N 0.113 119.940 119.914 -0.144 0.000 2.261 42 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 42 V C 2.711 178.706 176.094 -0.164 0.000 1.047 42 V CA 2.115 64.310 62.300 -0.175 0.000 1.015 42 V CB -0.739 31.001 31.823 -0.137 0.000 0.642 42 V HN 0.500 nan 8.190 nan 0.000 0.446 43 R N -0.433 120.017 120.500 -0.083 0.000 2.091 43 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 43 R C 2.238 178.510 176.300 -0.047 0.000 1.136 43 R CA 1.517 57.597 56.100 -0.033 0.000 0.959 43 R CB -0.628 29.631 30.300 -0.068 0.000 0.856 43 R HN 0.441 nan 8.270 nan 0.000 0.437 44 L N 0.049 121.227 121.223 -0.075 0.000 2.141 44 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 44 L C 2.665 179.502 176.870 -0.054 0.000 1.094 44 L CA 0.861 55.667 54.840 -0.056 0.000 0.763 44 L CB -0.397 41.628 42.059 -0.055 0.000 0.908 44 L HN 0.192 nan 8.230 nan 0.000 0.437 45 S N -1.043 114.588 115.700 -0.115 0.000 2.370 45 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 45 S C 2.038 176.567 174.600 -0.118 0.000 1.033 45 S CA 1.138 59.248 58.200 -0.150 0.000 1.011 45 S CB -0.189 62.856 63.200 -0.257 0.000 0.852 45 S HN 0.450 nan 8.310 nan 0.000 0.457 46 H N 0.983 120.041 119.070 -0.019 0.000 2.284 46 H HA 0.102 4.658 4.556 0.000 0.000 0.304 46 H C 2.281 177.617 175.328 0.015 0.000 1.069 46 H CA 1.600 57.645 56.048 -0.005 0.000 1.327 46 H CB -0.780 28.977 29.762 -0.009 0.000 1.387 46 H HN 0.414 nan 8.280 nan 0.000 0.498 47 I N 0.942 121.604 120.570 0.152 0.000 2.264 47 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 47 I C 1.203 177.374 176.117 0.090 0.000 1.111 47 I CA 1.012 62.390 61.300 0.130 0.000 1.382 47 I CB -0.171 37.898 38.000 0.117 0.000 1.060 47 I HN 0.051 nan 8.210 nan 0.000 0.418 48 L N 1.363 122.618 121.223 0.053 0.000 2.968 48 L HA 0.261 4.601 4.340 -0.000 0.000 0.235 48 L C 0.956 177.842 176.870 0.028 0.000 1.323 48 L CA -0.171 54.688 54.840 0.032 0.000 1.159 48 L CB -0.628 41.437 42.059 0.011 0.000 1.523 48 L HN 0.412 nan 8.230 nan 0.000 0.468 49 G N 0.222 109.049 108.800 0.045 0.000 2.314 49 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.292 49 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.292 49 G C 0.123 175.043 174.900 0.034 0.000 1.059 49 G CA 0.079 45.203 45.100 0.039 0.000 0.982 49 G HN 0.650 nan 8.290 nan 0.000 0.505 50 D N -1.484 118.945 120.400 0.048 0.000 2.697 50 D HA -0.224 4.416 4.640 -0.000 0.000 0.235 50 D C 1.229 177.525 176.300 -0.007 0.000 1.167 50 D CA 1.602 55.618 54.000 0.027 0.000 0.656 50 D CB -1.525 39.307 40.800 0.053 0.000 1.025 50 D HN 1.438 nan 8.370 nan 0.000 0.419 51 I N -2.500 118.059 120.570 -0.019 0.000 2.575 51 I HA 0.354 4.524 4.170 -0.000 0.000 0.285 51 I C -1.706 174.390 176.117 -0.035 0.000 1.085 51 I CA -1.711 59.576 61.300 -0.021 0.000 1.403 51 I CB 0.526 38.516 38.000 -0.017 0.000 1.409 51 I HN -0.193 nan 8.210 nan 0.000 0.557 52 P HA -0.033 nan 4.420 nan 0.000 0.263 52 P C -0.871 176.406 177.300 -0.038 0.000 1.175 52 P CA -0.038 63.044 63.100 -0.030 0.000 0.761 52 P CB 0.973 32.663 31.700 -0.017 0.000 0.794 53 L N 3.894 125.086 121.223 -0.051 0.000 2.307 53 L HA 0.464 4.804 4.340 -0.000 0.000 0.284 53 L C -0.131 176.712 176.870 -0.044 0.000 1.023 53 L CA -0.291 54.514 54.840 -0.057 0.000 0.810 53 L CB 1.185 43.191 42.059 -0.089 0.000 1.231 53 L HN 0.264 nan 8.230 nan 0.000 0.423 54 K N 3.683 124.060 120.400 -0.039 0.000 2.259 54 K HA 0.751 5.071 4.320 -0.000 0.000 0.249 54 K C -1.484 175.089 176.600 -0.045 0.000 0.942 54 K CA -0.941 55.324 56.287 -0.036 0.000 0.816 54 K CB 2.545 35.029 32.500 -0.027 0.000 1.155 54 K HN 0.400 nan 8.250 nan 0.000 0.428 55 V N 3.384 123.267 119.914 -0.050 0.000 2.555 55 V HA 0.521 4.641 4.120 -0.000 0.000 0.302 55 V C -0.555 175.501 176.094 -0.063 0.000 1.038 55 V CA -0.877 61.391 62.300 -0.055 0.000 0.887 55 V CB 1.736 33.528 31.823 -0.052 0.000 0.991 55 V HN 0.685 nan 8.190 nan 0.000 0.434 56 I N 2.851 123.386 120.570 -0.057 0.000 2.582 56 I HA 0.587 4.757 4.170 -0.000 0.000 0.292 56 I C -1.767 174.318 176.117 -0.053 0.000 1.066 56 I CA -0.292 60.970 61.300 -0.063 0.000 1.053 56 I CB 2.217 40.183 38.000 -0.055 0.000 1.241 56 I HN 0.631 nan 8.210 nan 0.000 0.421 57 D N 6.285 126.648 120.400 -0.061 0.000 2.593 57 D HA 0.457 5.097 4.640 -0.000 0.000 0.251 57 D C -1.415 174.833 176.300 -0.087 0.000 1.140 57 D CA -0.103 53.864 54.000 -0.056 0.000 0.855 57 D CB 2.222 42.994 40.800 -0.047 0.000 1.267 57 D HN 0.159 nan 8.370 nan 0.000 0.532 58 V N 3.909 123.769 119.914 -0.091 0.000 2.459 58 V HA 0.497 4.617 4.120 -0.000 0.000 0.295 58 V C -0.066 175.882 176.094 -0.244 0.000 1.029 58 V CA -0.755 61.434 62.300 -0.184 0.000 0.874 58 V CB 1.887 33.634 31.823 -0.126 0.000 0.985 58 V HN 0.421 nan 8.190 nan 0.000 0.438 59 K N 3.644 123.765 120.400 -0.464 0.000 2.507 59 K HA 0.565 4.885 4.320 -0.000 0.000 0.252 59 K C -1.631 174.494 176.600 -0.791 0.000 0.943 59 K CA -0.427 55.541 56.287 -0.531 0.000 0.808 59 K CB 1.166 33.296 32.500 -0.617 0.000 1.142 59 K HN 0.475 nan 8.250 nan 0.000 0.426 60 F N 4.564 124.340 119.950 -0.291 0.000 2.335 60 F HA 0.314 4.841 4.527 -0.000 0.000 0.365 60 F C -0.113 175.590 175.800 -0.160 0.000 1.122 60 F CA -0.391 57.498 58.000 -0.185 0.000 1.151 60 F CB 0.353 39.316 39.000 -0.063 0.000 1.282 60 F HN 0.430 nan 8.300 nan 0.000 0.513 61 Y N 2.877 123.242 120.300 0.109 0.000 2.295 61 Y HA 0.310 4.860 4.550 -0.000 0.000 0.331 61 Y C 1.053 177.009 175.900 0.093 0.000 1.311 61 Y CA -0.516 57.634 58.100 0.082 0.000 1.430 61 Y CB 1.034 39.516 38.460 0.036 0.000 1.339 61 Y HN 0.445 nan 8.280 nan 0.000 0.552 62 K N -0.016 120.545 120.400 0.269 0.000 2.673 62 K HA 0.400 4.720 4.320 -0.000 0.000 0.299 62 K C 0.238 176.896 176.600 0.098 0.000 0.969 62 K CA -0.129 56.250 56.287 0.153 0.000 1.151 62 K CB 0.277 32.844 32.500 0.113 0.000 3.456 62 K HN 0.812 nan 8.250 nan 0.000 1.144 67 R N -0.083 120.353 120.500 -0.107 0.000 3.977 67 R HA -0.184 4.156 4.340 -0.000 0.000 0.428 67 R C -0.946 175.268 176.300 -0.143 0.000 1.079 67 R CA 1.649 57.650 56.100 -0.165 0.000 1.269 67 R CB -1.792 28.329 30.300 -0.299 0.000 1.856 67 R HN 0.559 nan 8.270 nan 0.000 0.551 68 G N -0.142 108.628 108.800 -0.050 0.000 2.542 68 G HA2 0.526 4.486 3.960 -0.000 0.000 0.311 68 G HA3 0.526 4.486 3.960 -0.000 0.000 0.311 68 G C -0.034 174.915 174.900 0.080 0.000 1.298 68 G CA -0.046 45.097 45.100 0.073 0.000 0.973 68 G HN 0.395 nan 8.290 nan 0.000 0.487 69 E N 0.647 120.912 120.200 0.108 0.000 3.590 69 E HA 0.343 4.693 4.350 -0.000 0.000 0.223 69 E C 0.418 177.071 176.600 0.089 0.000 1.195 69 E CA -0.203 56.244 56.400 0.078 0.000 1.670 69 E CB 0.828 30.561 29.700 0.055 0.000 1.578 69 E HN 0.324 nan 8.360 nan 0.000 0.763 70 K N 0.235 120.684 120.400 0.082 0.000 2.152 70 K HA 0.378 4.698 4.320 -0.000 0.000 0.257 70 K C -2.788 173.805 176.600 -0.012 0.000 0.961 70 K CA -2.237 54.100 56.287 0.083 0.000 0.816 70 K CB 1.611 34.156 32.500 0.075 0.000 1.501 70 K HN -0.055 nan 8.250 nan 0.000 0.417 71 P HA 0.008 nan 4.420 nan 0.000 0.260 71 P C -0.835 176.275 177.300 -0.316 0.000 1.185 71 P CA 0.152 62.946 63.100 -0.511 0.000 0.763 71 P CB 0.267 31.655 31.700 -0.520 0.000 0.776 72 V N 5.544 125.240 119.914 -0.364 0.000 2.547 72 V HA 0.322 4.442 4.120 -0.000 0.000 0.299 72 V C 0.810 176.777 176.094 -0.211 0.000 1.040 72 V CA -0.689 61.497 62.300 -0.190 0.000 0.913 72 V CB 1.752 33.534 31.823 -0.067 0.000 0.992 72 V HN 0.369 nan 8.190 nan 0.000 0.449 73 I N 3.962 124.458 120.570 -0.123 0.000 2.313 73 I HA 0.143 4.313 4.170 -0.000 0.000 0.286 73 I C 1.485 177.559 176.117 -0.072 0.000 1.091 73 I CA -0.017 61.217 61.300 -0.111 0.000 1.216 73 I CB 0.933 38.879 38.000 -0.090 0.000 1.434 73 I HN 0.714 nan 8.210 nan 0.000 0.487 74 T N 5.764 120.274 114.554 -0.073 0.000 2.607 74 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 74 T C 0.889 175.570 174.700 -0.032 0.000 1.049 74 T CA 1.393 63.474 62.100 -0.032 0.000 1.162 74 T CB -0.056 68.795 68.868 -0.028 0.000 0.863 74 T HN 0.360 nan 8.240 nan 0.000 0.424 75 I N 3.291 123.830 120.570 -0.051 0.000 2.382 75 I HA 0.322 4.492 4.170 -0.000 0.000 0.285 75 I C -2.440 173.617 176.117 -0.099 0.000 1.007 75 I CA -2.547 58.718 61.300 -0.059 0.000 1.142 75 I CB 2.124 40.094 38.000 -0.050 0.000 1.289 75 I HN 0.046 nan 8.210 nan 0.000 0.453 76 P HA 0.393 nan 4.420 nan 0.000 0.280 76 P C -0.821 176.273 177.300 -0.343 0.000 1.272 76 P CA -0.475 62.478 63.100 -0.246 0.000 0.819 76 P CB 1.703 33.225 31.700 -0.297 0.000 1.122 77 I N -1.884 118.472 120.570 -0.356 0.000 2.404 77 I HA 0.570 4.740 4.170 -0.000 0.000 0.293 77 I C -0.416 175.492 176.117 -0.349 0.000 0.992 77 I CA -0.811 60.327 61.300 -0.269 0.000 1.149 77 I CB 1.366 39.294 38.000 -0.120 0.000 1.315 77 I HN 0.357 nan 8.210 nan 0.000 0.446 78 H N 2.738 121.805 119.070 -0.005 0.000 2.896 78 H HA 0.798 5.354 4.556 -0.000 0.000 0.318 78 H C -0.065 175.261 175.328 -0.003 0.000 1.409 78 H CA -0.399 55.647 56.048 -0.004 0.000 1.328 78 H CB 2.044 31.803 29.762 -0.004 0.000 1.940 78 H HN 1.127 nan 8.280 nan 0.000 0.665 79 G N 1.800 110.699 108.800 0.166 0.000 2.981 79 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 79 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 79 G C -0.779 174.157 174.900 0.060 0.000 1.068 79 G CA -0.209 44.936 45.100 0.076 0.000 0.806 79 G HN 0.825 nan 8.290 nan 0.000 0.568 80 D N 1.303 121.727 120.400 0.040 0.000 2.339 80 D HA 0.311 4.951 4.640 -0.000 0.000 0.245 80 D C 1.378 177.694 176.300 0.026 0.000 1.115 80 D CA -0.828 53.192 54.000 0.033 0.000 0.917 80 D CB 0.936 41.750 40.800 0.024 0.000 1.192 80 D HN 0.421 nan 8.370 nan 0.000 0.428 81 L N -0.387 120.851 121.223 0.025 0.000 2.700 81 L HA 0.127 4.467 4.340 -0.000 0.000 0.234 81 L C 0.800 177.682 176.870 0.020 0.000 1.156 81 L CA -0.642 54.211 54.840 0.022 0.000 0.946 81 L CB -0.388 41.687 42.059 0.026 0.000 1.216 81 L HN 0.231 nan 8.230 nan 0.000 0.493 82 K N 1.702 122.113 120.400 0.018 0.000 2.473 82 K HA -0.103 4.217 4.320 -0.000 0.000 0.277 82 K C -0.176 176.430 176.600 0.010 0.000 1.052 82 K CA 0.688 56.984 56.287 0.014 0.000 1.114 82 K CB -0.236 32.271 32.500 0.012 0.000 0.869 82 K HN 0.115 nan 8.250 nan 0.000 0.481 83 D N 2.632 123.038 120.400 0.010 0.000 2.737 83 D HA -0.169 4.471 4.640 -0.000 0.000 0.243 83 D C -1.126 175.172 176.300 -0.002 0.000 1.109 83 D CA 1.011 55.013 54.000 0.003 0.000 0.702 83 D CB -0.799 40.001 40.800 -0.000 0.000 1.068 83 D HN 0.646 nan 8.370 nan 0.000 0.432 84 K N 0.047 120.449 120.400 0.003 0.000 2.525 84 K HA 0.464 4.784 4.320 -0.000 0.000 0.254 84 K C -0.222 176.383 176.600 0.008 0.000 0.934 84 K CA -0.797 55.488 56.287 -0.003 0.000 0.802 84 K CB 2.215 34.718 32.500 0.006 0.000 1.295 84 K HN -0.137 nan 8.250 nan 0.000 0.433 85 R N 1.800 122.281 120.500 -0.031 0.000 2.210 85 R HA 0.258 4.598 4.340 -0.000 0.000 0.338 85 R C -0.486 175.872 176.300 0.097 0.000 1.062 85 R CA -0.354 55.731 56.100 -0.026 0.000 0.902 85 R CB 0.712 30.793 30.300 -0.365 0.000 1.050 85 R HN 0.234 nan 8.270 nan 0.000 0.461 86 V N 4.111 124.150 119.914 0.208 0.000 2.532 86 V HA 0.390 4.510 4.120 -0.000 0.000 0.295 86 V C -0.335 175.908 176.094 0.248 0.000 1.041 86 V CA -0.692 61.717 62.300 0.182 0.000 0.926 86 V CB 1.884 33.769 31.823 0.103 0.000 0.992 86 V HN 0.413 nan 8.190 nan 0.000 0.457 87 V N 6.219 126.237 119.914 0.174 0.000 2.588 87 V HA 0.596 4.716 4.120 -0.000 0.000 0.304 87 V C -0.699 175.429 176.094 0.057 0.000 1.042 87 V CA -0.414 61.956 62.300 0.117 0.000 0.877 87 V CB 1.775 33.682 31.823 0.140 0.000 0.996 87 V HN 0.751 nan 8.190 nan 0.000 0.425 88 I N 6.968 127.559 120.570 0.035 0.000 2.339 88 I HA 0.500 4.670 4.170 -0.000 0.000 0.290 88 I C -0.552 175.575 176.117 0.017 0.000 0.994 88 I CA -0.678 60.633 61.300 0.019 0.000 1.191 88 I CB 1.827 39.836 38.000 0.014 0.000 1.343 88 I HN 0.323 nan 8.210 nan 0.000 0.458 89 V N 5.094 125.010 119.914 0.002 0.000 2.459 89 V HA 0.533 4.653 4.120 -0.000 0.000 0.295 89 V C -0.636 175.446 176.094 -0.021 0.000 1.029 89 V CA -0.397 61.900 62.300 -0.005 0.000 0.874 89 V CB 1.884 33.693 31.823 -0.023 0.000 0.985 89 V HN 0.699 nan 8.190 nan 0.000 0.438 90 D N 1.284 121.675 120.400 -0.014 0.000 2.583 90 D HA 0.340 4.980 4.640 -0.000 0.000 0.248 90 D C 0.323 176.605 176.300 -0.030 0.000 1.209 90 D CA -0.364 53.620 54.000 -0.026 0.000 0.848 90 D CB 2.225 43.022 40.800 -0.005 0.000 1.431 90 D HN 0.538 nan 8.370 nan 0.000 0.436 91 D N 0.468 120.827 120.400 -0.068 0.000 2.123 91 D HA 0.007 4.647 4.640 -0.000 0.000 0.200 91 D C 0.530 176.855 176.300 0.041 0.000 0.976 91 D CA 0.710 54.626 54.000 -0.140 0.000 0.831 91 D CB 0.164 40.651 40.800 -0.522 0.000 0.974 91 D HN 0.085 nan 8.370 nan 0.000 0.469 92 V N -0.819 119.129 119.914 0.057 0.000 2.924 92 V HA 0.390 4.510 4.120 -0.000 0.000 0.300 92 V C -1.626 174.453 176.094 -0.026 0.000 1.227 92 V CA -0.826 61.503 62.300 0.048 0.000 0.954 92 V CB 2.211 34.083 31.823 0.083 0.000 1.055 92 V HN 0.149 nan 8.190 nan 0.000 0.429 93 S N 4.282 119.929 115.700 -0.087 0.000 2.543 93 S HA 0.276 4.746 4.470 -0.000 0.000 0.299 93 S C 0.370 174.884 174.600 -0.143 0.000 1.125 93 S CA -0.239 57.902 58.200 -0.098 0.000 1.098 93 S CB 0.484 63.609 63.200 -0.123 0.000 1.063 93 S HN 0.909 nan 8.310 nan 0.000 0.493 94 D N 2.963 123.317 120.400 -0.076 0.000 2.121 94 D HA -0.072 4.568 4.640 -0.000 0.000 0.209 94 D C 2.080 178.435 176.300 0.090 0.000 0.981 94 D CA 2.101 56.084 54.000 -0.028 0.000 0.875 94 D CB -0.129 40.722 40.800 0.084 0.000 1.016 94 D HN 0.636 nan 8.370 nan 0.000 0.452 95 T N -3.572 111.061 114.554 0.131 0.000 3.039 95 T HA 0.320 4.670 4.350 -0.000 0.000 0.250 95 T C 1.620 176.349 174.700 0.048 0.000 1.052 95 T CA 1.184 63.372 62.100 0.147 0.000 1.125 95 T CB 0.617 69.529 68.868 0.074 0.000 0.908 95 T HN 0.326 nan 8.240 nan 0.000 0.473 96 G N 1.506 110.310 108.800 0.008 0.000 2.175 96 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 96 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 96 G C 0.742 175.639 174.900 -0.005 0.000 0.982 96 G CA 0.664 45.763 45.100 -0.003 0.000 0.641 96 G HN 0.650 nan 8.290 nan 0.000 0.527 97 K N 0.040 120.408 120.400 -0.053 0.000 2.063 97 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 97 K C 2.509 179.138 176.600 0.047 0.000 1.048 97 K CA 2.204 58.422 56.287 -0.115 0.000 0.928 97 K CB -0.279 31.966 32.500 -0.425 0.000 0.713 97 K HN 0.413 nan 8.250 nan 0.000 0.442 98 T N 1.725 116.334 114.554 0.092 0.000 2.732 98 T HA -0.061 4.289 4.350 -0.000 0.000 0.261 98 T C 1.838 176.616 174.700 0.130 0.000 1.040 98 T CA 1.110 63.352 62.100 0.237 0.000 1.145 98 T CB -0.171 68.821 68.868 0.207 0.000 0.866 98 T HN 0.145 nan 8.240 nan 0.000 0.427 99 L N 0.830 122.095 121.223 0.070 0.000 2.081 99 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 99 L C 2.740 179.636 176.870 0.044 0.000 1.080 99 L CA 1.463 56.328 54.840 0.042 0.000 0.754 99 L CB -0.612 41.458 42.059 0.017 0.000 0.893 99 L HN 0.377 nan 8.230 nan 0.000 0.433 100 E N -0.445 119.787 120.200 0.053 0.000 2.051 100 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 100 E C 2.260 178.897 176.600 0.062 0.000 0.991 100 E CA 1.406 57.837 56.400 0.050 0.000 0.799 100 E CB -0.043 29.687 29.700 0.051 0.000 0.748 100 E HN 0.280 nan 8.360 nan 0.000 0.449 101 V N 0.812 120.783 119.914 0.096 0.000 2.343 101 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 101 V C 2.322 178.438 176.094 0.037 0.000 1.051 101 V CA 1.252 63.598 62.300 0.076 0.000 1.036 101 V CB -0.378 31.503 31.823 0.097 0.000 0.654 101 V HN 0.129 nan 8.190 nan 0.000 0.451 102 V N 0.058 119.994 119.914 0.037 0.000 2.261 102 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 102 V C 2.238 178.341 176.094 0.015 0.000 1.047 102 V CA 2.333 64.642 62.300 0.015 0.000 1.015 102 V CB -0.569 31.263 31.823 0.016 0.000 0.642 102 V HN 0.430 nan 8.190 nan 0.000 0.446 103 I N 0.023 120.605 120.570 0.020 0.000 2.236 103 I HA -0.300 3.870 4.170 -0.000 0.000 0.249 103 I C 2.589 178.717 176.117 0.018 0.000 1.102 103 I CA 1.784 63.095 61.300 0.018 0.000 1.365 103 I CB -0.343 37.667 38.000 0.016 0.000 1.051 103 I HN 0.342 nan 8.210 nan 0.000 0.420 104 E N 0.675 120.887 120.200 0.020 0.000 2.152 104 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 104 E C 2.024 178.632 176.600 0.014 0.000 0.983 104 E CA 0.971 57.382 56.400 0.019 0.000 0.818 104 E CB 0.025 29.739 29.700 0.023 0.000 0.758 104 E HN 0.313 nan 8.360 nan 0.000 0.467 105 E N -0.348 119.856 120.200 0.008 0.000 2.152 105 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 105 E C 2.126 178.730 176.600 0.006 0.000 0.983 105 E CA 0.635 57.036 56.400 0.001 0.000 0.818 105 E CB -0.112 29.579 29.700 -0.016 0.000 0.758 105 E HN 0.172 nan 8.360 nan 0.000 0.467 106 V N 1.702 121.622 119.914 0.009 0.000 2.244 106 V HA -0.240 3.880 4.120 -0.000 0.000 0.244 106 V C 2.274 178.381 176.094 0.021 0.000 1.042 106 V CA 1.736 64.046 62.300 0.015 0.000 1.006 106 V CB -0.423 31.412 31.823 0.020 0.000 0.641 106 V HN 0.198 nan 8.190 nan 0.000 0.446 107 K N 0.218 120.630 120.400 0.021 0.000 2.113 107 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 107 K C 2.173 178.786 176.600 0.021 0.000 1.047 107 K CA 1.676 57.976 56.287 0.022 0.000 0.928 107 K CB -0.258 32.254 32.500 0.020 0.000 0.716 107 K HN 0.303 nan 8.250 nan 0.000 0.446 108 K N 0.924 121.336 120.400 0.020 0.000 2.515 108 K HA -0.052 4.268 4.320 -0.000 0.000 0.196 108 K C 1.245 177.860 176.600 0.025 0.000 1.038 108 K CA 0.614 56.914 56.287 0.021 0.000 0.967 108 K CB 0.186 32.697 32.500 0.019 0.000 0.780 108 K HN 0.108 nan 8.250 nan 0.000 0.483 109 L N -1.335 119.903 121.223 0.025 0.000 2.766 109 L HA 0.235 4.575 4.340 -0.000 0.000 0.242 109 L C 0.842 177.728 176.870 0.027 0.000 1.136 109 L CA 0.289 55.147 54.840 0.030 0.000 0.933 109 L CB 0.925 43.002 42.059 0.031 0.000 1.241 109 L HN 0.406 nan 8.230 nan 0.000 0.522 110 G N 0.501 109.316 108.800 0.024 0.000 2.141 110 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.231 110 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.231 110 G C 0.508 175.423 174.900 0.026 0.000 0.984 110 G CA -0.054 45.060 45.100 0.023 0.000 0.660 110 G HN 0.456 nan 8.290 nan 0.000 0.525 111 A N 0.386 123.224 122.820 0.030 0.000 2.592 111 A HA 0.354 4.674 4.320 -0.000 0.000 0.250 111 A C 1.556 179.165 177.584 0.041 0.000 1.017 111 A CA 1.874 53.934 52.037 0.038 0.000 0.794 111 A CB 0.086 19.113 19.000 0.045 0.000 0.917 111 A HN 0.867 nan 8.150 nan 0.000 0.515 112 K N 1.706 122.130 120.400 0.039 0.000 2.032 112 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 112 K C 0.673 177.307 176.600 0.057 0.000 1.048 112 K CA 1.935 58.244 56.287 0.037 0.000 0.927 112 K CB 0.049 32.562 32.500 0.023 0.000 0.712 112 K HN 0.852 nan 8.250 nan 0.000 0.441 113 E N -0.560 119.694 120.200 0.090 0.000 2.413 113 E HA 0.412 4.762 4.350 -0.000 0.000 0.277 113 E C -1.532 175.173 176.600 0.176 0.000 0.958 113 E CA -0.732 55.752 56.400 0.140 0.000 0.779 113 E CB 1.677 31.500 29.700 0.204 0.000 1.278 113 E HN 0.144 nan 8.360 nan 0.000 0.456 114 I N 2.142 122.794 120.570 0.136 0.000 2.582 114 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 114 I C -0.817 175.288 176.117 -0.020 0.000 1.066 114 I CA -0.852 60.500 61.300 0.086 0.000 1.053 114 I CB 2.136 40.162 38.000 0.043 0.000 1.241 114 I HN 0.242 nan 8.210 nan 0.000 0.421 115 K N 5.305 125.654 120.400 -0.086 0.000 2.469 115 K HA 0.704 5.024 4.320 -0.000 0.000 0.254 115 K C -1.524 175.031 176.600 -0.074 0.000 0.939 115 K CA -0.360 55.795 56.287 -0.219 0.000 0.812 115 K CB 2.229 34.342 32.500 -0.646 0.000 1.301 115 K HN 0.476 nan 8.250 nan 0.000 0.433 116 I N 2.299 122.838 120.570 -0.051 0.000 2.433 116 I HA 0.654 4.824 4.170 -0.000 0.000 0.292 116 I C -0.775 175.399 176.117 0.096 0.000 1.001 116 I CA -1.030 60.277 61.300 0.011 0.000 1.119 116 I CB 2.032 40.024 38.000 -0.013 0.000 1.289 116 I HN 0.630 nan 8.210 nan 0.000 0.438 117 A N 5.620 128.510 122.820 0.116 0.000 2.393 117 A HA 0.838 5.158 4.320 -0.000 0.000 0.306 117 A C -1.121 176.525 177.584 0.103 0.000 1.050 117 A CA -0.368 51.768 52.037 0.165 0.000 0.724 117 A CB 1.469 20.556 19.000 0.145 0.000 1.248 117 A HN 0.779 nan 8.150 nan 0.000 0.424 118 C N 1.117 120.497 119.300 0.134 0.000 3.171 118 C HA 0.475 4.935 4.460 -0.000 0.000 0.308 118 C C 1.676 176.766 174.990 0.166 0.000 1.334 118 C CA -0.584 58.499 59.018 0.108 0.000 1.473 118 C CB 1.316 29.096 27.740 0.067 0.000 1.866 118 C HN 0.945 nan 8.230 nan 0.000 0.465 119 L N 1.151 122.481 121.223 0.178 0.000 2.109 119 L HA 0.187 4.527 4.340 -0.000 0.000 0.207 119 L C 1.044 178.162 176.870 0.413 0.000 1.086 119 L CA 1.542 56.561 54.840 0.299 0.000 0.760 119 L CB -0.436 41.839 42.059 0.359 0.000 0.910 119 L HN 0.848 nan 8.230 nan 0.000 0.437 120 A N -0.396 122.600 122.820 0.293 0.000 2.567 120 A HA 0.815 5.135 4.320 -0.000 0.000 0.289 120 A C -1.125 176.394 177.584 -0.109 0.000 1.177 120 A CA -0.532 51.622 52.037 0.195 0.000 0.694 120 A CB 1.861 20.986 19.000 0.208 0.000 1.292 120 A HN 0.101 nan 8.150 nan 0.000 0.425 121 M N -1.212 118.199 119.600 -0.316 0.000 2.603 121 M HA 0.678 5.158 4.480 -0.000 0.000 0.275 121 M C -1.632 174.374 176.300 -0.490 0.000 1.226 121 M CA -0.352 54.664 55.300 -0.474 0.000 0.870 121 M CB 1.632 33.771 32.600 -0.768 0.000 1.716 121 M HN 0.370 nan 8.290 nan 0.000 0.482 122 K N 1.285 121.336 120.400 -0.581 0.000 2.164 122 K HA 0.519 4.839 4.320 -0.000 0.000 0.258 122 K C -2.236 173.861 176.600 -0.839 0.000 0.951 122 K CA -1.857 53.909 56.287 -0.869 0.000 0.844 122 K CB 1.521 33.229 32.500 -1.321 0.000 1.099 122 K HN 0.363 nan 8.250 nan 0.000 0.435 123 P HA -0.190 nan 4.420 nan 0.000 0.218 123 P C 0.195 177.405 177.300 -0.150 0.000 1.147 123 P CA 1.359 64.268 63.100 -0.318 0.000 0.827 123 P CB 0.020 31.627 31.700 -0.155 0.000 0.778 124 W N -2.685 118.585 121.300 -0.049 0.000 3.278 124 W HA 0.371 5.031 4.660 0.000 0.000 0.308 124 W C 0.452 176.942 176.519 -0.049 0.000 1.253 124 W CA -0.269 57.051 57.345 -0.041 0.000 1.759 124 W CB -1.687 27.754 29.460 -0.033 0.000 1.093 124 W HN -0.292 nan 8.180 nan 0.000 0.648 125 T N 1.650 116.161 114.554 -0.070 0.000 2.906 125 T HA 0.082 4.432 4.350 -0.000 0.000 0.320 125 T C 1.425 176.132 174.700 0.012 0.000 1.088 125 T CA 1.093 63.185 62.100 -0.014 0.000 1.120 125 T CB 0.855 69.641 68.868 -0.137 0.000 1.000 125 T HN 0.290 nan 8.240 nan 0.000 0.550 126 S N 2.014 117.727 115.700 0.021 0.000 2.556 126 S HA 0.226 4.696 4.470 -0.000 0.000 0.216 126 S C 0.177 174.773 174.600 -0.008 0.000 0.970 126 S CA -0.409 57.798 58.200 0.013 0.000 0.912 126 S CB 0.294 63.505 63.200 0.019 0.000 0.790 126 S HN 0.441 nan 8.310 nan 0.000 0.504 127 V N 2.668 122.567 119.914 -0.025 0.000 2.327 127 V HA 0.379 4.499 4.120 -0.000 0.000 0.272 127 V C -0.422 175.635 176.094 -0.061 0.000 1.019 127 V CA -0.763 61.518 62.300 -0.033 0.000 0.814 127 V CB 1.227 33.036 31.823 -0.023 0.000 1.040 127 V HN 0.272 nan 8.190 nan 0.000 0.440 128 V N 6.894 126.774 119.914 -0.058 0.000 2.508 128 V HA 0.235 4.355 4.120 -0.000 0.000 0.281 128 V C -1.883 174.188 176.094 -0.039 0.000 1.041 128 V CA -1.339 60.920 62.300 -0.068 0.000 1.016 128 V CB 1.056 32.858 31.823 -0.035 0.000 0.984 128 V HN 0.654 nan 8.190 nan 0.000 0.478 129 P HA 0.190 nan 4.420 nan 0.000 0.271 129 P C -0.002 177.303 177.300 0.009 0.000 1.216 129 P CA -0.216 62.904 63.100 0.032 0.000 0.776 129 P CB 0.661 32.428 31.700 0.112 0.000 0.881 130 D N 0.289 120.594 120.400 -0.158 0.000 2.178 130 D HA -0.081 4.559 4.640 -0.000 0.000 0.202 130 D C -0.216 175.690 176.300 -0.657 0.000 0.974 130 D CA 1.554 55.271 54.000 -0.471 0.000 0.841 130 D CB -0.255 40.119 40.800 -0.711 0.000 0.953 130 D HN 0.469 nan 8.370 nan 0.000 0.478 131 Y N -0.809 119.494 120.300 0.004 0.000 2.421 131 Y HA 0.462 5.012 4.550 0.000 0.000 0.339 131 Y C -0.709 175.235 175.900 0.072 0.000 0.996 131 Y CA -1.651 56.430 58.100 -0.032 0.000 1.046 131 Y CB 1.272 39.701 38.460 -0.052 0.000 1.226 131 Y HN -0.106 nan 8.280 nan 0.000 0.445 132 Y N -1.234 119.106 120.300 0.066 0.000 2.713 132 Y HA 0.676 5.226 4.550 -0.000 0.000 0.335 132 Y C -1.435 174.428 175.900 -0.063 0.000 1.222 132 Y CA -1.281 56.825 58.100 0.010 0.000 1.061 132 Y CB 0.337 38.795 38.460 -0.003 0.000 1.314 132 Y HN 0.275 nan 8.280 nan 0.000 0.453 133 V N -0.206 119.753 119.914 0.075 0.000 3.090 133 V HA 0.299 4.419 4.120 -0.000 0.000 0.237 133 V C -0.397 175.522 176.094 -0.293 0.000 1.209 133 V CA 0.297 62.416 62.300 -0.301 0.000 1.209 133 V CB 0.178 31.627 31.823 -0.622 0.000 0.971 133 V HN 0.586 nan 8.190 nan 0.000 0.477 134 F N 0.591 120.673 119.950 0.219 0.000 2.458 134 F HA 0.716 5.243 4.527 -0.000 0.000 0.330 134 F C 0.262 176.127 175.800 0.109 0.000 1.082 134 F CA -0.626 57.446 58.000 0.119 0.000 0.995 134 F CB 1.237 40.252 39.000 0.025 0.000 1.170 134 F HN -0.151 nan 8.300 nan 0.000 0.478 135 R N 1.102 121.743 120.500 0.235 0.000 2.561 135 R HA 0.712 5.052 4.340 -0.000 0.000 0.297 135 R C -1.262 175.026 176.300 -0.020 0.000 0.969 135 R CA -0.275 55.856 56.100 0.052 0.000 0.879 135 R CB 2.012 32.372 30.300 0.101 0.000 1.178 135 R HN 0.841 nan 8.270 nan 0.000 0.445 136 T N 1.655 116.124 114.554 -0.140 0.000 2.775 136 T HA 0.176 4.526 4.350 -0.000 0.000 0.320 136 T C -0.800 173.752 174.700 -0.248 0.000 1.597 136 T CA -0.538 61.476 62.100 -0.144 0.000 1.022 136 T CB 1.359 70.149 68.868 -0.130 0.000 1.485 136 T HN 0.691 nan 8.240 nan 0.000 0.494 137 E N 0.660 120.780 120.200 -0.134 0.000 2.447 137 E HA 0.347 4.697 4.350 -0.000 0.000 0.204 137 E C 0.266 176.957 176.600 0.151 0.000 0.977 137 E CA 0.035 56.407 56.400 -0.047 0.000 0.950 137 E CB 0.178 30.001 29.700 0.205 0.000 0.975 137 E HN 0.428 nan 8.360 nan 0.000 0.496 138 K N 0.679 121.105 120.400 0.043 0.000 2.180 138 K HA 0.087 4.407 4.320 -0.000 0.000 0.251 138 K C -0.322 176.303 176.600 0.042 0.000 1.014 138 K CA -0.640 55.685 56.287 0.063 0.000 0.913 138 K CB 0.691 33.188 32.500 -0.004 0.000 1.008 138 K HN 0.134 nan 8.250 nan 0.000 0.490 139 W N 3.556 124.791 121.300 -0.108 0.000 2.266 139 W HA 0.209 4.869 4.660 -0.000 0.000 0.317 139 W C -0.895 175.433 176.519 -0.319 0.000 1.310 139 W CA -0.478 56.769 57.345 -0.164 0.000 1.207 139 W CB 0.255 29.630 29.460 -0.142 0.000 1.199 139 W HN 0.408 nan 8.180 nan 0.000 0.544 140 I N 6.576 126.564 120.570 -0.971 0.000 2.342 140 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 140 I C -0.142 175.278 176.117 -1.162 0.000 1.010 140 I CA -0.793 59.883 61.300 -1.039 0.000 1.308 140 I CB 1.332 38.591 38.000 -1.235 0.000 1.400 140 I HN -0.045 nan 8.210 nan 0.000 0.488 141 V N 7.448 126.807 119.914 -0.926 0.000 2.294 141 V HA 0.285 4.405 4.120 -0.000 0.000 0.272 141 V C 0.084 175.720 176.094 -0.762 0.000 1.027 141 V CA -0.434 61.447 62.300 -0.699 0.000 0.823 141 V CB 0.134 31.579 31.823 -0.631 0.000 1.030 141 V HN 0.402 nan 8.190 nan 0.000 0.457 142 F N 5.911 125.407 119.950 -0.756 0.000 2.485 142 F HA 0.207 4.734 4.527 -0.000 0.000 0.327 142 F C -0.769 174.473 175.800 -0.930 0.000 1.203 142 F CA -1.394 55.930 58.000 -1.126 0.000 1.295 142 F CB 0.175 37.827 39.000 -2.246 0.000 1.191 142 F HN 0.343 nan 8.300 nan 0.000 0.588 143 P HA -0.189 nan 4.420 nan 0.000 0.217 143 P C 0.715 177.800 177.300 -0.359 0.000 1.148 143 P CA 1.594 64.259 63.100 -0.724 0.000 0.828 143 P CB -0.171 30.483 31.700 -1.744 0.000 0.783 144 W N -0.533 120.597 121.300 -0.284 0.000 3.345 144 W HA 0.324 4.984 4.660 -0.000 0.000 0.282 144 W C -0.117 176.437 176.519 0.058 0.000 1.302 144 W CA -0.406 56.963 57.345 0.039 0.000 1.724 144 W CB -0.824 28.714 29.460 0.129 0.000 1.104 144 W HN -0.109 nan 8.180 nan 0.000 0.694 145 E N 1.180 121.321 120.200 -0.097 0.000 2.212 145 E HA 0.264 4.614 4.350 -0.000 0.000 0.270 145 E C -0.494 176.075 176.600 -0.052 0.000 0.956 145 E CA -0.902 55.486 56.400 -0.021 0.000 0.825 145 E CB 1.388 31.039 29.700 -0.082 0.000 1.167 145 E HN -0.109 nan 8.360 nan 0.000 0.400 146 E N 0.798 120.995 120.200 -0.006 0.000 2.280 146 E HA 0.334 4.684 4.350 -0.000 0.000 0.264 146 E C -0.973 175.688 176.600 0.103 0.000 1.064 146 E CA -0.302 56.032 56.400 -0.109 0.000 0.900 146 E CB 0.463 30.149 29.700 -0.022 0.000 1.123 146 E HN 0.191 nan 8.360 nan 0.000 0.418 147 F N 0.791 120.785 119.950 0.073 0.000 2.422 147 F HA 0.468 4.995 4.527 -0.000 0.000 0.333 147 F C -1.623 174.207 175.800 0.050 0.000 1.095 147 F CA -2.964 55.081 58.000 0.075 0.000 1.038 147 F CB -0.187 38.876 39.000 0.104 0.000 1.156 147 F HN 0.231 nan 8.300 nan 0.000 0.483 148 P HA 0.504 nan 4.420 nan 0.000 0.279 148 P C -1.052 176.314 177.300 0.109 0.000 1.252 148 P CA -0.494 62.677 63.100 0.118 0.000 0.811 148 P CB 0.998 32.730 31.700 0.054 0.000 1.035 149 V N 2.186 122.144 119.914 0.073 0.000 2.630 149 V HA 0.334 4.454 4.120 -0.000 0.000 0.305 149 V C 0.069 176.182 176.094 0.032 0.000 1.046 149 V CA -0.731 61.604 62.300 0.059 0.000 0.934 149 V CB 1.552 33.407 31.823 0.053 0.000 1.003 149 V HN 0.358 nan 8.190 nan 0.000 0.451 150 I N 3.158 123.742 120.570 0.023 0.000 2.307 150 I HA 0.449 4.619 4.170 -0.000 0.000 0.289 150 I C 0.291 176.413 176.117 0.008 0.000 1.021 150 I CA -0.192 61.114 61.300 0.009 0.000 1.224 150 I CB 0.609 38.610 38.000 0.002 0.000 1.376 150 I HN 0.732 nan 8.210 nan 0.000 0.470 151 E N 4.996 125.199 120.200 0.006 0.000 2.212 151 E HA 0.345 4.695 4.350 -0.000 0.000 0.270 151 E C 0.434 177.034 176.600 0.001 0.000 0.956 151 E CA -0.786 55.617 56.400 0.005 0.000 0.825 151 E CB 2.385 32.089 29.700 0.007 0.000 1.167 151 E HN 0.359 nan 8.360 nan 0.000 0.400 152 K N 1.382 121.782 120.400 0.001 0.000 1.969 152 K HA -0.156 4.164 4.320 -0.000 0.000 0.223 152 K C -0.028 176.570 176.600 -0.003 0.000 1.048 152 K CA 1.393 57.679 56.287 -0.002 0.000 0.983 152 K CB -0.172 32.328 32.500 -0.001 0.000 0.738 152 K HN 0.542 nan 8.250 nan 0.000 0.446 153 E N 0.000 120.199 120.200 -0.002 0.000 2.725 153 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 153 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 153 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440