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 3q48_1_B DATA FIRST_RESID 31 DATA SEQUENCE IAQGTRVVFP ASEREVTLRV SNTSGTPVLA QAWIDDGRQD VPPEELQVPF DATA SEQUENCE SVTPAVTRVE PNGGAVLRIA YLKAPLPTDR ESLFWLNILE VPXXXXXXXX DATA SEQUENCE XXXXXXRSRF KLFFRPSQLK SVDSAAGKLQ WKFLXXXXXX XXTVVQVNNP DATA SEQUENCE TPYYVSFASV ELIVDGRVMS VGKGMVAPFS TKEFDWXXXX XXXXAASVRY DATA SEQUENCE EVINDYGGRN THDRAL 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 31 I HA 0.000 nan 4.170 nan 0.000 0.288 31 I C 0.000 176.132 176.117 0.025 0.000 1.063 31 I CA 0.000 61.345 61.300 0.075 0.000 1.566 31 I CB 0.000 38.033 38.000 0.055 0.000 1.214 32 A N 4.023 126.837 122.820 -0.011 0.000 2.272 32 A HA 0.911 5.233 4.320 0.002 0.000 0.275 32 A C -0.308 177.205 177.584 -0.118 0.000 1.096 32 A CA -0.065 51.862 52.037 -0.184 0.000 0.822 32 A CB 0.717 19.357 19.000 -0.600 0.000 1.088 32 A HN 0.613 nan 8.150 nan 0.000 0.495 33 Q N -0.374 119.343 119.800 -0.139 0.000 2.487 33 Q HA 0.527 4.869 4.340 0.002 0.000 0.234 33 Q C -0.292 175.666 176.000 -0.071 0.000 0.828 33 Q CA 0.140 55.901 55.803 -0.070 0.000 0.907 33 Q CB 0.196 28.922 28.738 -0.019 0.000 1.462 33 Q HN 0.967 nan 8.270 nan 0.000 0.442 34 G N 0.531 109.294 108.800 -0.061 0.000 2.714 34 G HA2 0.431 4.392 3.960 0.002 0.000 0.197 34 G HA3 0.431 4.392 3.960 0.002 0.000 0.197 34 G C 0.496 175.385 174.900 -0.018 0.000 1.449 34 G CA 0.041 45.130 45.100 -0.017 0.000 1.065 34 G HN 0.745 nan 8.290 nan 0.000 0.575 35 T N -2.650 111.954 114.554 0.084 0.000 3.022 35 T HA 0.271 4.622 4.350 0.002 0.000 0.250 35 T C 0.786 175.635 174.700 0.250 0.000 1.060 35 T CA 0.063 62.303 62.100 0.234 0.000 1.013 35 T CB -0.027 68.957 68.868 0.194 0.000 0.982 35 T HN 0.700 nan 8.240 nan 0.000 0.508 36 R N -0.131 120.430 120.500 0.102 0.000 2.739 36 R HA 0.724 5.065 4.340 0.002 0.000 0.271 36 R C -2.191 174.104 176.300 -0.010 0.000 1.010 36 R CA -0.919 55.209 56.100 0.048 0.000 0.897 36 R CB 1.593 31.971 30.300 0.129 0.000 1.236 36 R HN 0.016 nan 8.270 nan 0.000 0.466 37 V N 1.588 121.464 119.914 -0.063 0.000 2.448 37 V HA 0.346 4.468 4.120 0.002 0.000 0.295 37 V C -0.322 175.788 176.094 0.026 0.000 1.025 37 V CA -0.893 61.382 62.300 -0.043 0.000 0.859 37 V CB 1.816 33.594 31.823 -0.076 0.000 0.988 37 V HN 0.533 nan 8.190 nan 0.000 0.431 38 V N 5.440 125.380 119.914 0.042 0.000 2.350 38 V HA 0.381 4.502 4.120 0.002 0.000 0.276 38 V C -0.498 175.609 176.094 0.021 0.000 1.028 38 V CA -0.309 62.034 62.300 0.072 0.000 0.860 38 V CB 1.207 33.035 31.823 0.009 0.000 0.990 38 V HN 0.735 nan 8.190 nan 0.000 0.453 39 F N 8.457 128.388 119.950 -0.031 0.000 2.334 39 F HA 0.523 5.051 4.527 0.002 0.000 0.367 39 F C -2.195 173.504 175.800 -0.168 0.000 1.115 39 F CA -2.460 55.517 58.000 -0.038 0.000 1.116 39 F CB 1.633 40.663 39.000 0.052 0.000 1.230 39 F HN 0.355 nan 8.300 nan 0.000 0.484 40 P HA 0.175 nan 4.420 nan 0.000 0.287 40 P C 0.022 177.235 177.300 -0.146 0.000 1.281 40 P CA -0.094 62.892 63.100 -0.189 0.000 0.781 40 P CB 1.525 33.128 31.700 -0.162 0.000 0.903 41 A N 3.422 126.008 122.820 -0.390 0.000 2.093 41 A HA -0.227 4.094 4.320 0.002 0.000 0.222 41 A C 1.951 179.587 177.584 0.087 0.000 1.162 41 A CA 2.451 54.321 52.037 -0.278 0.000 0.655 41 A CB -1.393 17.421 19.000 -0.310 0.000 0.805 41 A HN 0.587 nan 8.150 nan 0.000 0.461 42 S N -0.887 114.838 115.700 0.042 0.000 2.593 42 S HA 0.088 4.559 4.470 0.002 0.000 0.217 42 S C 0.323 174.989 174.600 0.109 0.000 0.966 42 S CA -0.155 58.098 58.200 0.088 0.000 0.914 42 S CB -0.026 63.197 63.200 0.039 0.000 0.776 42 S HN 0.430 nan 8.310 nan 0.000 0.523 43 E N 1.507 121.765 120.200 0.098 0.000 2.349 43 E HA 0.351 4.702 4.350 0.002 0.000 0.262 43 E C 0.659 177.463 176.600 0.340 0.000 1.088 43 E CA -0.378 56.068 56.400 0.076 0.000 0.899 43 E CB 0.664 30.223 29.700 -0.235 0.000 1.044 43 E HN 0.298 nan 8.360 nan 0.000 0.420 44 R N 0.371 121.038 120.500 0.278 0.000 2.206 44 R HA 0.061 4.402 4.340 0.002 0.000 0.198 44 R C 0.281 176.870 176.300 0.482 0.000 0.986 44 R CA 0.516 56.848 56.100 0.387 0.000 1.029 44 R CB 0.588 31.016 30.300 0.214 0.000 0.966 44 R HN 0.613 nan 8.270 nan 0.000 0.487 45 E N 0.223 120.589 120.200 0.277 0.000 2.390 45 E HA 0.400 4.751 4.350 0.002 0.000 0.277 45 E C -1.062 175.507 176.600 -0.051 0.000 0.939 45 E CA -0.972 55.573 56.400 0.243 0.000 0.769 45 E CB 2.198 32.008 29.700 0.183 0.000 1.251 45 E HN -0.097 nan 8.360 nan 0.000 0.450 46 V N -1.611 118.273 119.914 -0.051 0.000 3.040 46 V HA 0.820 4.941 4.120 0.002 0.000 0.312 46 V C -0.317 175.772 176.094 -0.008 0.000 1.115 46 V CA -0.304 61.922 62.300 -0.122 0.000 0.998 46 V CB 1.515 33.189 31.823 -0.248 0.000 1.042 46 V HN 0.946 nan 8.190 nan 0.000 0.433 47 T N 1.873 116.412 114.554 -0.025 0.000 2.918 47 T HA 0.852 5.203 4.350 0.002 0.000 0.286 47 T C -0.488 174.194 174.700 -0.029 0.000 1.026 47 T CA -0.549 61.546 62.100 -0.009 0.000 1.031 47 T CB 1.584 70.448 68.868 -0.007 0.000 1.046 47 T HN 1.777 nan 8.240 nan 0.000 0.479 48 L N -0.810 120.392 121.223 -0.035 0.000 2.415 48 L HA 0.794 5.135 4.340 0.002 0.000 0.256 48 L C -0.839 175.995 176.870 -0.060 0.000 1.010 48 L CA -1.492 53.311 54.840 -0.061 0.000 0.826 48 L CB 2.166 44.164 42.059 -0.103 0.000 1.405 48 L HN 0.580 nan 8.230 nan 0.000 0.410 49 R N 1.487 121.948 120.500 -0.066 0.000 2.428 49 R HA 0.692 5.033 4.340 0.002 0.000 0.294 49 R C -0.812 175.443 176.300 -0.075 0.000 1.000 49 R CA -0.798 55.270 56.100 -0.054 0.000 0.960 49 R CB 2.158 32.434 30.300 -0.040 0.000 1.076 49 R HN 0.673 nan 8.270 nan 0.000 0.475 50 V N -0.972 118.910 119.914 -0.052 0.000 2.555 50 V HA 0.552 4.673 4.120 0.002 0.000 0.302 50 V C -0.256 175.826 176.094 -0.020 0.000 1.038 50 V CA -0.622 61.649 62.300 -0.048 0.000 0.887 50 V CB 2.022 33.825 31.823 -0.034 0.000 0.991 50 V HN 0.605 nan 8.190 nan 0.000 0.434 51 S N 3.562 119.254 115.700 -0.012 0.000 2.449 51 S HA 0.454 4.926 4.470 0.002 0.000 0.310 51 S C -0.244 174.363 174.600 0.012 0.000 1.096 51 S CA -0.428 57.772 58.200 -0.000 0.000 1.095 51 S CB 0.943 64.142 63.200 -0.000 0.000 1.007 51 S HN 0.960 nan 8.310 nan 0.000 0.474 52 N N 2.094 120.803 118.700 0.014 0.000 2.469 52 N HA 0.102 4.843 4.740 0.002 0.000 0.239 52 N C 0.504 176.024 175.510 0.017 0.000 1.053 52 N CA 0.017 53.078 53.050 0.019 0.000 0.937 52 N CB 1.055 39.554 38.487 0.020 0.000 1.163 52 N HN 0.490 nan 8.380 nan 0.000 0.509 53 T N 0.853 115.419 114.554 0.019 0.000 3.169 53 T HA 0.053 4.404 4.350 0.002 0.000 0.250 53 T C 0.630 175.340 174.700 0.017 0.000 1.111 53 T CA 0.106 62.216 62.100 0.017 0.000 1.010 53 T CB -0.231 68.648 68.868 0.019 0.000 0.984 53 T HN 0.587 nan 8.240 nan 0.000 0.537 54 S N -1.281 114.430 115.700 0.018 0.000 2.745 54 S HA 0.639 5.110 4.470 0.002 0.000 0.292 54 S C 1.209 175.818 174.600 0.015 0.000 1.133 54 S CA -0.207 58.003 58.200 0.017 0.000 0.998 54 S CB 1.422 64.634 63.200 0.020 0.000 1.087 54 S HN 0.139 nan 8.310 nan 0.000 0.551 55 G N 0.451 109.259 108.800 0.014 0.000 3.448 55 G HA2 0.410 4.372 3.960 0.002 0.000 0.261 55 G HA3 0.410 4.372 3.960 0.002 0.000 0.261 55 G C 0.033 174.941 174.900 0.013 0.000 1.173 55 G CA 0.139 45.246 45.100 0.012 0.000 0.835 55 G HN 1.050 nan 8.290 nan 0.000 0.534 56 T N -1.100 113.462 114.554 0.015 0.000 2.916 56 T HA 0.605 4.956 4.350 0.002 0.000 0.298 56 T C -3.209 171.501 174.700 0.017 0.000 1.031 56 T CA -2.015 60.094 62.100 0.015 0.000 0.993 56 T CB 3.121 71.998 68.868 0.015 0.000 1.045 56 T HN -0.128 nan 8.240 nan 0.000 0.454 57 P HA 0.270 nan 4.420 nan 0.000 0.268 57 P C -0.272 177.041 177.300 0.022 0.000 1.208 57 P CA -0.309 62.802 63.100 0.019 0.000 0.777 57 P CB 0.537 32.248 31.700 0.017 0.000 0.875 58 V N 0.352 120.282 119.914 0.026 0.000 2.823 58 V HA 0.490 4.611 4.120 0.002 0.000 0.312 58 V C -0.473 175.642 176.094 0.035 0.000 1.072 58 V CA -1.182 61.137 62.300 0.031 0.000 0.937 58 V CB 1.986 33.831 31.823 0.036 0.000 1.013 58 V HN 0.290 nan 8.190 nan 0.000 0.430 59 L N 3.578 124.824 121.223 0.038 0.000 2.305 59 L HA 0.739 5.080 4.340 0.002 0.000 0.281 59 L C 0.518 177.424 176.870 0.060 0.000 1.085 59 L CA -0.200 54.667 54.840 0.044 0.000 0.813 59 L CB 1.462 43.545 42.059 0.040 0.000 1.157 59 L HN 1.027 nan 8.230 nan 0.000 0.436 60 A N 4.853 127.713 122.820 0.066 0.000 2.303 60 A HA 0.493 4.814 4.320 0.002 0.000 0.320 60 A C -0.627 177.025 177.584 0.114 0.000 1.192 60 A CA -0.484 51.605 52.037 0.088 0.000 0.821 60 A CB 1.318 20.362 19.000 0.072 0.000 1.188 60 A HN 0.729 nan 8.150 nan 0.000 0.492 61 Q N 1.964 121.863 119.800 0.166 0.000 2.316 61 Q HA 0.694 5.035 4.340 0.002 0.000 0.264 61 Q C -0.860 175.349 176.000 0.350 0.000 0.987 61 Q CA -0.592 55.347 55.803 0.227 0.000 0.852 61 Q CB 1.661 30.526 28.738 0.212 0.000 1.287 61 Q HN 0.967 nan 8.270 nan 0.000 0.448 62 A N 4.089 127.111 122.820 0.336 0.000 2.414 62 A HA 0.845 5.166 4.320 0.002 0.000 0.306 62 A C -1.882 175.964 177.584 0.437 0.000 1.054 62 A CA -0.585 51.630 52.037 0.297 0.000 0.724 62 A CB 0.754 19.839 19.000 0.143 0.000 1.267 62 A HN 0.881 nan 8.150 nan 0.000 0.418 63 W N 0.763 122.109 121.300 0.077 0.000 3.059 63 W HA 0.727 5.388 4.660 0.002 0.000 0.329 63 W C -2.405 174.174 176.519 0.100 0.000 1.246 63 W CA -0.833 56.559 57.345 0.078 0.000 1.190 63 W CB 0.498 29.998 29.460 0.066 0.000 1.423 63 W HN 0.543 nan 8.180 nan 0.000 0.571 64 I N 3.009 123.698 120.570 0.199 0.000 2.474 64 I HA 0.419 4.590 4.170 0.002 0.000 0.294 64 I C -0.517 175.757 176.117 0.262 0.000 1.005 64 I CA -0.492 60.876 61.300 0.113 0.000 1.113 64 I CB 1.617 39.680 38.000 0.104 0.000 1.289 64 I HN 0.577 nan 8.210 nan 0.000 0.436 65 D N 2.177 122.727 120.400 0.250 0.000 2.553 65 D HA 0.382 5.023 4.640 0.002 0.000 0.249 65 D C -0.636 175.917 176.300 0.422 0.000 1.062 65 D CA -0.621 53.575 54.000 0.328 0.000 1.085 65 D CB 0.981 41.945 40.800 0.274 0.000 1.350 65 D HN 0.479 nan 8.370 nan 0.000 0.575 66 D N -2.250 118.355 120.400 0.342 0.000 2.559 66 D HA 0.332 4.974 4.640 0.002 0.000 0.234 66 D C 1.301 177.701 176.300 0.166 0.000 1.226 66 D CA -0.097 54.038 54.000 0.225 0.000 0.830 66 D CB 0.334 41.221 40.800 0.146 0.000 1.028 66 D HN 0.791 nan 8.370 nan 0.000 0.492 67 G N 0.626 109.564 108.800 0.231 0.000 2.307 67 G HA2 -0.259 3.702 3.960 0.002 0.000 0.210 67 G HA3 -0.259 3.702 3.960 0.002 0.000 0.210 67 G C 0.338 175.200 174.900 -0.063 0.000 1.005 67 G CA -0.664 44.459 45.100 0.038 0.000 0.634 67 G HN 0.343 nan 8.290 nan 0.000 0.496 68 R N 1.391 121.902 120.500 0.018 0.000 2.248 68 R HA 0.357 4.698 4.340 0.002 0.000 0.337 68 R C 1.113 177.432 176.300 0.032 0.000 1.085 68 R CA 0.015 56.123 56.100 0.015 0.000 0.934 68 R CB 0.299 30.624 30.300 0.042 0.000 1.034 68 R HN 0.488 nan 8.270 nan 0.000 0.465 69 Q N 1.210 121.005 119.800 -0.008 0.000 2.360 69 Q HA -0.046 4.295 4.340 0.002 0.000 0.202 69 Q C 0.226 176.250 176.000 0.041 0.000 0.915 69 Q CA 0.426 56.246 55.803 0.029 0.000 0.943 69 Q CB 0.549 29.267 28.738 -0.033 0.000 1.064 69 Q HN 0.639 nan 8.270 nan 0.000 0.511 70 D N -0.147 120.267 120.400 0.023 0.000 2.440 70 D HA 0.051 4.692 4.640 0.002 0.000 0.216 70 D C 0.364 176.672 176.300 0.014 0.000 1.150 70 D CA -0.033 53.974 54.000 0.012 0.000 0.832 70 D CB 0.485 41.284 40.800 -0.000 0.000 0.992 70 D HN 0.032 nan 8.370 nan 0.000 0.502 71 V N -3.137 116.793 119.914 0.026 0.000 3.001 71 V HA 0.611 4.732 4.120 0.002 0.000 0.314 71 V C -2.908 173.196 176.094 0.018 0.000 1.099 71 V CA -2.412 59.899 62.300 0.018 0.000 0.989 71 V CB 1.297 33.134 31.823 0.023 0.000 1.040 71 V HN -0.294 nan 8.190 nan 0.000 0.434 72 P HA 0.176 nan 4.420 nan 0.000 0.261 72 P C -1.990 175.312 177.300 0.004 0.000 1.183 72 P CA -0.796 62.283 63.100 -0.034 0.000 0.761 72 P CB 0.119 31.795 31.700 -0.039 0.000 0.785 73 P HA -0.209 nan 4.420 nan 0.000 0.216 73 P C 1.090 178.440 177.300 0.084 0.000 1.150 73 P CA 1.536 64.701 63.100 0.109 0.000 0.843 73 P CB 0.129 31.936 31.700 0.179 0.000 0.787 74 E N 0.349 120.567 120.200 0.030 0.000 2.273 74 E HA -0.191 4.160 4.350 0.002 0.000 0.198 74 E C 1.624 178.242 176.600 0.030 0.000 1.002 74 E CA 1.073 57.489 56.400 0.027 0.000 0.828 74 E CB -0.371 29.328 29.700 -0.000 0.000 0.747 74 E HN 0.547 nan 8.360 nan 0.000 0.491 75 E N 0.006 120.225 120.200 0.031 0.000 2.478 75 E HA 0.061 4.412 4.350 0.002 0.000 0.194 75 E C 1.810 178.438 176.600 0.045 0.000 1.045 75 E CA -0.138 56.279 56.400 0.028 0.000 0.868 75 E CB 0.158 29.868 29.700 0.018 0.000 0.885 75 E HN 0.189 nan 8.360 nan 0.000 0.505 76 L N -0.033 121.233 121.223 0.072 0.000 2.395 76 L HA -0.042 4.299 4.340 0.002 0.000 0.218 76 L C 1.602 178.525 176.870 0.089 0.000 1.130 76 L CA 0.662 55.560 54.840 0.097 0.000 0.826 76 L CB -0.872 41.276 42.059 0.149 0.000 0.941 76 L HN 0.182 nan 8.230 nan 0.000 0.451 77 Q N 0.287 120.125 119.800 0.063 0.000 2.434 77 Q HA -0.155 4.186 4.340 0.002 0.000 0.299 77 Q C 0.309 176.329 176.000 0.033 0.000 1.286 77 Q CA 0.969 56.791 55.803 0.031 0.000 0.872 77 Q CB -3.187 25.556 28.738 0.009 0.000 1.193 77 Q HN 0.534 nan 8.270 nan 0.000 0.466 78 V N -2.046 117.917 119.914 0.082 0.000 2.673 78 V HA 0.487 4.608 4.120 0.002 0.000 0.303 78 V C -0.652 175.363 176.094 -0.131 0.000 1.046 78 V CA -0.880 61.470 62.300 0.083 0.000 1.126 78 V CB 1.222 33.179 31.823 0.222 0.000 0.934 78 V HN 0.503 nan 8.190 nan 0.000 0.487 79 P HA 0.288 nan 4.420 nan 0.000 0.255 79 P C -0.592 176.128 177.300 -0.967 0.000 1.427 79 P CA 0.183 62.883 63.100 -0.666 0.000 0.863 79 P CB -0.430 30.803 31.700 -0.779 0.000 1.444 80 F N 0.238 120.034 119.950 -0.257 0.000 2.561 80 F HA 0.517 5.045 4.527 0.002 0.000 0.321 80 F C 0.915 176.663 175.800 -0.087 0.000 1.065 80 F CA -0.685 57.196 58.000 -0.199 0.000 0.934 80 F CB 1.812 40.642 39.000 -0.284 0.000 1.215 80 F HN -0.232 nan 8.300 nan 0.000 0.471 81 S N 0.445 116.237 115.700 0.153 0.000 2.599 81 S HA 0.917 5.388 4.470 0.002 0.000 0.287 81 S C -1.597 173.092 174.600 0.147 0.000 1.105 81 S CA -0.740 57.536 58.200 0.126 0.000 0.899 81 S CB 1.821 65.064 63.200 0.071 0.000 1.100 81 S HN 0.424 nan 8.310 nan 0.000 0.482 82 V N 1.711 121.705 119.914 0.133 0.000 2.444 82 V HA 0.609 4.731 4.120 0.002 0.000 0.294 82 V C -0.384 175.771 176.094 0.102 0.000 1.022 82 V CA -0.476 61.896 62.300 0.119 0.000 0.850 82 V CB 1.251 33.146 31.823 0.120 0.000 0.992 82 V HN 1.016 nan 8.190 nan 0.000 0.426 83 T N 6.930 121.536 114.554 0.086 0.000 2.807 83 T HA 0.559 4.910 4.350 0.002 0.000 0.279 83 T C -2.760 171.976 174.700 0.060 0.000 0.993 83 T CA -1.294 60.847 62.100 0.068 0.000 0.970 83 T CB 2.158 71.063 68.868 0.061 0.000 0.950 83 T HN 0.455 nan 8.240 nan 0.000 0.441 84 P HA 0.360 nan 4.420 nan 0.000 0.279 84 P C 0.353 177.695 177.300 0.070 0.000 1.239 84 P CA -0.478 62.655 63.100 0.054 0.000 0.789 84 P CB 0.740 32.466 31.700 0.044 0.000 0.933 85 A N 3.080 125.945 122.820 0.075 0.000 1.972 85 A HA 0.030 4.351 4.320 0.002 0.000 0.219 85 A C 0.772 178.417 177.584 0.101 0.000 1.169 85 A CA 1.449 53.547 52.037 0.100 0.000 0.635 85 A CB -0.453 18.599 19.000 0.088 0.000 0.810 85 A HN 0.440 nan 8.150 nan 0.000 0.446 86 V N -0.915 119.042 119.914 0.072 0.000 2.656 86 V HA 0.621 4.743 4.120 0.002 0.000 0.307 86 V C -0.364 175.762 176.094 0.055 0.000 1.051 86 V CA -0.242 62.098 62.300 0.068 0.000 0.893 86 V CB 1.657 33.510 31.823 0.051 0.000 0.999 86 V HN 0.256 nan 8.190 nan 0.000 0.426 87 T N 4.072 118.659 114.554 0.055 0.000 2.956 87 T HA 0.461 4.812 4.350 0.002 0.000 0.312 87 T C -0.924 173.799 174.700 0.039 0.000 1.151 87 T CA -0.651 61.474 62.100 0.043 0.000 1.024 87 T CB 1.561 70.454 68.868 0.041 0.000 1.140 87 T HN 0.755 nan 8.240 nan 0.000 0.473 88 R N 3.746 124.264 120.500 0.031 0.000 2.221 88 R HA 0.626 4.968 4.340 0.002 0.000 0.327 88 R C -1.142 175.173 176.300 0.024 0.000 1.033 88 R CA -0.438 55.678 56.100 0.027 0.000 0.887 88 R CB 0.549 30.862 30.300 0.022 0.000 1.057 88 R HN 0.468 nan 8.270 nan 0.000 0.455 89 V N 5.051 124.980 119.914 0.025 0.000 2.347 89 V HA 0.167 4.288 4.120 0.002 0.000 0.280 89 V C -0.024 176.081 176.094 0.019 0.000 1.021 89 V CA -0.945 61.368 62.300 0.021 0.000 0.847 89 V CB 1.312 33.148 31.823 0.023 0.000 0.990 89 V HN 0.757 nan 8.190 nan 0.000 0.444 90 E N 6.052 126.261 120.200 0.015 0.000 2.467 90 E HA 0.074 4.425 4.350 0.002 0.000 0.264 90 E C -2.284 174.324 176.600 0.014 0.000 1.020 90 E CA -1.711 54.697 56.400 0.013 0.000 0.945 90 E CB 0.018 29.725 29.700 0.011 0.000 0.942 90 E HN 0.399 nan 8.360 nan 0.000 0.449 91 P HA -0.079 nan 4.420 nan 0.000 0.265 91 P C -0.384 176.922 177.300 0.011 0.000 1.187 91 P CA 0.375 63.483 63.100 0.013 0.000 0.766 91 P CB 0.146 31.853 31.700 0.012 0.000 0.820 92 N N -0.869 117.838 118.700 0.011 0.000 2.708 92 N HA -0.184 4.557 4.740 0.002 0.000 0.251 92 N C 0.647 176.162 175.510 0.008 0.000 1.123 92 N CA 1.153 54.209 53.050 0.009 0.000 0.739 92 N CB -1.227 37.264 38.487 0.008 0.000 1.113 92 N HN 0.719 nan 8.380 nan 0.000 0.561 93 G N -1.812 106.993 108.800 0.008 0.000 3.183 93 G HA2 0.857 4.818 3.960 0.002 0.000 0.247 93 G HA3 0.857 4.818 3.960 0.002 0.000 0.247 93 G C -0.494 174.410 174.900 0.006 0.000 1.211 93 G CA -0.096 45.008 45.100 0.006 0.000 0.835 93 G HN 0.360 nan 8.290 nan 0.000 0.604 94 G N -1.985 106.818 108.800 0.005 0.000 2.677 94 G HA2 0.798 4.759 3.960 0.002 0.000 0.291 94 G HA3 0.798 4.759 3.960 0.002 0.000 0.291 94 G C -1.310 173.592 174.900 0.003 0.000 1.435 94 G CA 0.410 45.511 45.100 0.002 0.000 0.826 94 G HN 1.642 nan 8.290 nan 0.000 0.491 95 A N -0.755 122.066 122.820 0.000 0.000 2.566 95 A HA 0.876 5.198 4.320 0.002 0.000 0.292 95 A C -1.405 176.178 177.584 -0.003 0.000 1.112 95 A CA -0.626 51.413 52.037 0.003 0.000 0.707 95 A CB 1.940 20.946 19.000 0.010 0.000 1.302 95 A HN 1.489 nan 8.150 nan 0.000 0.409 96 V N 1.324 121.239 119.914 0.002 0.000 2.540 96 V HA 0.517 4.638 4.120 0.002 0.000 0.302 96 V C -0.557 175.541 176.094 0.007 0.000 1.035 96 V CA -0.309 61.990 62.300 -0.002 0.000 0.873 96 V CB 1.315 33.139 31.823 0.001 0.000 0.992 96 V HN 0.731 nan 8.190 nan 0.000 0.428 97 L N 4.316 125.540 121.223 0.002 0.000 2.334 97 L HA 0.698 5.039 4.340 0.002 0.000 0.273 97 L C -0.068 176.819 176.870 0.028 0.000 1.013 97 L CA -0.701 54.150 54.840 0.018 0.000 0.816 97 L CB 1.924 43.990 42.059 0.012 0.000 1.278 97 L HN 0.554 nan 8.230 nan 0.000 0.431 98 R N 2.581 123.113 120.500 0.052 0.000 2.343 98 R HA 0.608 4.949 4.340 0.002 0.000 0.320 98 R C -1.218 175.152 176.300 0.116 0.000 0.956 98 R CA -0.448 55.697 56.100 0.074 0.000 0.836 98 R CB 1.092 31.434 30.300 0.071 0.000 1.151 98 R HN 0.587 nan 8.270 nan 0.000 0.450 99 I N 3.975 124.644 120.570 0.165 0.000 2.330 99 I HA 0.368 4.539 4.170 0.002 0.000 0.289 99 I C -0.121 176.256 176.117 0.433 0.000 1.001 99 I CA -0.548 60.909 61.300 0.261 0.000 1.193 99 I CB 1.826 39.977 38.000 0.252 0.000 1.345 99 I HN 0.631 nan 8.210 nan 0.000 0.461 100 A N 6.400 129.429 122.820 0.348 0.000 2.304 100 A HA 0.505 4.826 4.320 0.002 0.000 0.323 100 A C -1.256 176.488 177.584 0.268 0.000 1.195 100 A CA -0.383 51.854 52.037 0.333 0.000 0.826 100 A CB 0.686 19.790 19.000 0.174 0.000 1.184 100 A HN 0.614 nan 8.150 nan 0.000 0.496 101 Y N 2.810 123.157 120.300 0.079 0.000 2.326 101 Y HA 0.513 5.064 4.550 0.002 0.000 0.337 101 Y C -0.519 175.235 175.900 -0.243 0.000 1.023 101 Y CA -1.116 56.773 58.100 -0.352 0.000 1.143 101 Y CB 1.209 39.405 38.460 -0.441 0.000 1.183 101 Y HN 0.651 nan 8.280 nan 0.000 0.485 102 L N 7.362 128.119 121.223 -0.777 0.000 2.260 102 L HA 0.386 4.727 4.340 0.002 0.000 0.289 102 L C -0.495 175.660 176.870 -1.192 0.000 1.057 102 L CA -0.739 53.676 54.840 -0.710 0.000 0.811 102 L CB 0.285 42.066 42.059 -0.463 0.000 1.184 102 L HN 0.650 nan 8.230 nan 0.000 0.429 103 K N 5.205 125.028 120.400 -0.961 0.000 2.402 103 K HA 0.490 4.811 4.320 0.002 0.000 0.279 103 K C -0.915 175.383 176.600 -0.503 0.000 1.082 103 K CA 0.903 56.688 56.287 -0.837 0.000 1.080 103 K CB 0.078 32.411 32.500 -0.279 0.000 0.899 103 K HN 0.710 nan 8.250 nan 0.000 0.469 104 A N 5.632 128.194 122.820 -0.431 0.000 2.515 104 A HA 0.644 4.965 4.320 0.002 0.000 0.296 104 A C -2.671 174.866 177.584 -0.078 0.000 1.094 104 A CA -1.637 50.270 52.037 -0.217 0.000 0.718 104 A CB 1.123 19.977 19.000 -0.244 0.000 1.307 104 A HN 0.711 nan 8.150 nan 0.000 0.408 105 P HA 0.307 nan 4.420 nan 0.000 0.264 105 P C -0.924 176.394 177.300 0.029 0.000 1.229 105 P CA 0.597 63.706 63.100 0.016 0.000 0.780 105 P CB 0.160 31.868 31.700 0.014 0.000 0.808 106 L N 5.846 127.100 121.223 0.051 0.000 2.313 106 L HA 0.535 4.876 4.340 0.002 0.000 0.268 106 L C -1.894 175.055 176.870 0.133 0.000 1.010 106 L CA -2.607 52.279 54.840 0.077 0.000 0.814 106 L CB 1.134 43.183 42.059 -0.016 0.000 1.304 106 L HN 0.158 nan 8.230 nan 0.000 0.441 107 P HA 0.025 nan 4.420 nan 0.000 0.266 107 P C 0.279 177.685 177.300 0.177 0.000 1.193 107 P CA -0.052 63.129 63.100 0.135 0.000 0.770 107 P CB 0.503 32.276 31.700 0.121 0.000 0.836 108 T N -3.311 111.321 114.554 0.130 0.000 3.037 108 T HA -0.045 4.306 4.350 0.002 0.000 0.251 108 T C 0.979 175.730 174.700 0.086 0.000 1.079 108 T CA 0.395 62.569 62.100 0.123 0.000 1.067 108 T CB -0.261 68.662 68.868 0.093 0.000 0.948 108 T HN 0.462 nan 8.240 nan 0.000 0.496 109 D N 2.060 122.506 120.400 0.077 0.000 2.350 109 D HA 0.008 4.649 4.640 0.002 0.000 0.213 109 D C 0.898 177.260 176.300 0.104 0.000 1.031 109 D CA -0.227 53.816 54.000 0.073 0.000 0.861 109 D CB 0.196 41.020 40.800 0.040 0.000 0.926 109 D HN 0.662 nan 8.370 nan 0.000 0.520 110 R N -0.711 119.837 120.500 0.079 0.000 2.752 110 R HA 0.425 4.767 4.340 0.002 0.000 0.271 110 R C -1.009 175.312 176.300 0.035 0.000 1.026 110 R CA -0.877 55.222 56.100 -0.001 0.000 0.901 110 R CB 1.032 31.373 30.300 0.069 0.000 1.243 110 R HN -0.243 nan 8.270 nan 0.000 0.463 111 E N 0.958 121.149 120.200 -0.015 0.000 2.398 111 E HA 0.170 4.521 4.350 0.002 0.000 0.263 111 E C -0.594 176.241 176.600 0.392 0.000 1.046 111 E CA 0.147 56.673 56.400 0.210 0.000 0.908 111 E CB 1.165 31.035 29.700 0.282 0.000 0.963 111 E HN 0.378 nan 8.360 nan 0.000 0.431 112 S N 1.410 117.399 115.700 0.482 0.000 2.578 112 S HA 0.475 4.946 4.470 0.002 0.000 0.301 112 S C -1.060 173.702 174.600 0.269 0.000 1.091 112 S CA -0.745 57.695 58.200 0.400 0.000 1.032 112 S CB 1.100 64.537 63.200 0.397 0.000 1.064 112 S HN 0.307 nan 8.310 nan 0.000 0.508 113 L N 3.025 124.166 121.223 -0.137 0.000 2.319 113 L HA 0.707 5.048 4.340 0.002 0.000 0.281 113 L C -1.733 174.721 176.870 -0.694 0.000 1.005 113 L CA -0.085 54.431 54.840 -0.541 0.000 0.828 113 L CB 0.100 41.663 42.059 -0.827 0.000 1.227 113 L HN 0.585 nan 8.230 nan 0.000 0.415 114 F N 2.784 122.439 119.950 -0.491 0.000 2.661 114 F HA 0.661 5.190 4.527 0.002 0.000 0.347 114 F C -0.996 174.460 175.800 -0.573 0.000 1.086 114 F CA -0.271 57.532 58.000 -0.329 0.000 1.016 114 F CB 1.545 40.409 39.000 -0.226 0.000 1.368 114 F HN 0.322 nan 8.300 nan 0.000 0.505 115 W N 1.999 123.299 121.300 -0.000 0.000 2.781 115 W HA 0.607 5.268 4.660 0.001 0.000 0.333 115 W C -1.440 174.996 176.519 -0.138 0.000 1.047 115 W CA -0.657 56.615 57.345 -0.121 0.000 1.236 115 W CB 1.644 31.022 29.460 -0.137 0.000 1.394 115 W HN 0.129 nan 8.180 nan 0.000 0.466 116 L N 5.102 126.369 121.223 0.074 0.000 2.275 116 L HA 0.489 4.830 4.340 0.002 0.000 0.288 116 L C -0.473 176.378 176.870 -0.031 0.000 1.046 116 L CA -0.039 54.797 54.840 -0.007 0.000 0.805 116 L CB 0.250 42.317 42.059 0.014 0.000 1.193 116 L HN 0.336 nan 8.230 nan 0.000 0.426 117 N N 6.708 125.177 118.700 -0.384 0.000 2.399 117 N HA 0.468 5.210 4.740 0.002 0.000 0.295 117 N C -1.180 174.071 175.510 -0.431 0.000 1.048 117 N CA -0.476 52.178 53.050 -0.660 0.000 0.886 117 N CB 2.284 39.680 38.487 -1.818 0.000 1.185 117 N HN 0.457 nan 8.380 nan 0.000 0.487 118 I N 2.899 123.390 120.570 -0.132 0.000 2.439 118 I HA 0.259 4.430 4.170 0.002 0.000 0.285 118 I C -0.626 175.548 176.117 0.094 0.000 1.021 118 I CA -0.640 60.686 61.300 0.044 0.000 1.091 118 I CB 1.592 39.686 38.000 0.157 0.000 1.242 118 I HN 0.250 nan 8.210 nan 0.000 0.439 119 L N 7.013 128.364 121.223 0.214 0.000 2.280 119 L HA 0.420 4.761 4.340 0.002 0.000 0.287 119 L C 0.164 177.135 176.870 0.168 0.000 1.023 119 L CA -0.169 54.814 54.840 0.239 0.000 0.819 119 L CB 1.254 43.559 42.059 0.410 0.000 1.212 119 L HN 0.616 nan 8.230 nan 0.000 0.420 120 E N 4.397 124.669 120.200 0.120 0.000 2.229 120 E HA 0.553 4.904 4.350 0.002 0.000 0.283 120 E C -1.261 175.387 176.600 0.079 0.000 1.030 120 E CA -0.484 55.971 56.400 0.091 0.000 0.836 120 E CB 1.432 31.176 29.700 0.074 0.000 1.068 120 E HN 0.670 nan 8.360 nan 0.000 0.401 121 V N 5.482 125.437 119.914 0.068 0.000 2.284 121 V HA 0.363 4.484 4.120 0.002 0.000 0.274 121 V C -2.068 174.050 176.094 0.040 0.000 1.023 121 V CA -1.567 60.764 62.300 0.053 0.000 0.808 121 V CB 0.917 32.770 31.823 0.051 0.000 1.035 121 V HN 0.589 nan 8.190 nan 0.000 0.445 138 S N 2.568 118.251 115.700 -0.027 0.000 2.638 138 S HA 0.630 5.101 4.470 0.002 0.000 0.298 138 S C -0.517 173.910 174.600 -0.289 0.000 1.111 138 S CA -0.699 57.400 58.200 -0.168 0.000 1.027 138 S CB 1.873 65.036 63.200 -0.062 0.000 1.064 138 S HN 0.486 nan 8.310 nan 0.000 0.525 139 R N 1.136 121.291 120.500 -0.575 0.000 2.502 139 R HA 0.476 4.817 4.340 0.002 0.000 0.298 139 R C -1.995 174.013 176.300 -0.487 0.000 1.018 139 R CA -0.273 55.603 56.100 -0.373 0.000 0.899 139 R CB 0.746 30.872 30.300 -0.290 0.000 1.181 139 R HN 0.541 nan 8.270 nan 0.000 0.444 140 F N 1.833 121.847 119.950 0.107 0.000 2.546 140 F HA 0.465 4.993 4.527 0.002 0.000 0.320 140 F C 0.225 175.908 175.800 -0.194 0.000 1.076 140 F CA -1.004 56.999 58.000 0.005 0.000 0.928 140 F CB 1.712 40.671 39.000 -0.068 0.000 1.189 140 F HN 0.117 nan 8.300 nan 0.000 0.465 141 K N 2.456 122.656 120.400 -0.334 0.000 2.322 141 K HA 0.412 4.733 4.320 0.002 0.000 0.283 141 K C -0.949 175.148 176.600 -0.838 0.000 1.042 141 K CA -0.245 55.422 56.287 -1.033 0.000 0.958 141 K CB 1.031 32.718 32.500 -1.354 0.000 0.984 141 K HN 0.521 nan 8.250 nan 0.000 0.473 142 L N 4.775 125.488 121.223 -0.852 0.000 2.298 142 L HA 0.399 4.740 4.340 0.002 0.000 0.284 142 L C -1.388 175.133 176.870 -0.583 0.000 1.013 142 L CA -0.747 53.754 54.840 -0.565 0.000 0.824 142 L CB 0.334 42.159 42.059 -0.390 0.000 1.221 142 L HN 0.470 nan 8.230 nan 0.000 0.418 143 F N 5.152 125.019 119.950 -0.138 0.000 2.385 143 F HA 0.273 4.801 4.527 0.002 0.000 0.360 143 F C -0.051 175.814 175.800 0.109 0.000 1.122 143 F CA -0.490 57.478 58.000 -0.052 0.000 1.090 143 F CB 0.856 39.814 39.000 -0.070 0.000 1.150 143 F HN 0.290 nan 8.300 nan 0.000 0.472 144 F N 5.053 125.146 119.950 0.237 0.000 2.420 144 F HA 0.469 4.997 4.527 0.002 0.000 0.352 144 F C 0.120 176.044 175.800 0.206 0.000 1.108 144 F CA -0.477 57.660 58.000 0.228 0.000 1.162 144 F CB 0.493 39.650 39.000 0.262 0.000 1.118 144 F HN 0.412 nan 8.300 nan 0.000 0.510 145 R N 8.025 128.228 120.500 -0.495 0.000 2.412 145 R HA 0.426 4.767 4.340 0.002 0.000 0.304 145 R C -2.829 173.219 176.300 -0.421 0.000 1.066 145 R CA -2.081 53.855 56.100 -0.272 0.000 0.923 145 R CB 1.167 31.409 30.300 -0.097 0.000 1.156 145 R HN 0.382 nan 8.270 nan 0.000 0.513 146 P HA 0.003 nan 4.420 nan 0.000 0.266 146 P C 0.088 177.332 177.300 -0.093 0.000 1.193 146 P CA 0.249 63.265 63.100 -0.141 0.000 0.770 146 P CB 0.957 32.666 31.700 0.015 0.000 0.836 147 S N 1.603 117.269 115.700 -0.055 0.000 2.400 147 S HA -0.201 4.270 4.470 0.002 0.000 0.232 147 S C 1.638 176.237 174.600 -0.001 0.000 1.025 147 S CA 1.098 59.282 58.200 -0.028 0.000 0.993 147 S CB -0.557 62.640 63.200 -0.004 0.000 0.808 147 S HN 0.657 nan 8.310 nan 0.000 0.478 148 Q N 1.486 121.292 119.800 0.010 0.000 2.488 148 Q HA 0.021 4.362 4.340 0.002 0.000 0.211 148 Q C 0.197 176.218 176.000 0.035 0.000 0.967 148 Q CA 0.497 56.314 55.803 0.023 0.000 0.926 148 Q CB -0.583 28.171 28.738 0.025 0.000 0.992 148 Q HN 0.477 nan 8.270 nan 0.000 0.506 149 L N 2.252 123.494 121.223 0.032 0.000 2.334 149 L HA 0.254 4.595 4.340 0.002 0.000 0.286 149 L C 0.870 177.850 176.870 0.183 0.000 1.108 149 L CA -0.046 54.853 54.840 0.099 0.000 0.875 149 L CB 0.402 42.446 42.059 -0.025 0.000 1.246 149 L HN -0.048 nan 8.230 nan 0.000 0.439 150 K N 0.528 121.020 120.400 0.153 0.000 2.387 150 K HA 0.169 4.490 4.320 0.002 0.000 0.203 150 K C 0.753 177.368 176.600 0.025 0.000 1.030 150 K CA -0.047 56.283 56.287 0.073 0.000 1.099 150 K CB 0.760 33.285 32.500 0.041 0.000 0.863 150 K HN 0.411 nan 8.250 nan 0.000 0.529 151 S N 0.528 116.259 115.700 0.050 0.000 2.593 151 S HA 0.000 4.472 4.470 0.002 0.000 0.236 151 S C 1.351 175.613 174.600 -0.564 0.000 0.991 151 S CA -0.259 57.867 58.200 -0.123 0.000 0.963 151 S CB 0.627 63.841 63.200 0.024 0.000 0.865 151 S HN 0.057 nan 8.310 nan 0.000 0.488 152 V N 2.801 122.120 119.914 -0.992 0.000 2.428 152 V HA -0.268 3.853 4.120 0.002 0.000 0.255 152 V C 1.508 177.219 176.094 -0.638 0.000 1.080 152 V CA 2.134 63.634 62.300 -1.333 0.000 1.083 152 V CB -0.286 31.075 31.823 -0.769 0.000 0.665 152 V HN 0.456 nan 8.190 nan 0.000 0.461 153 D N -0.978 119.206 120.400 -0.361 0.000 2.347 153 D HA -0.007 4.634 4.640 0.002 0.000 0.215 153 D C 2.163 178.381 176.300 -0.138 0.000 0.976 153 D CA 1.140 55.023 54.000 -0.196 0.000 0.884 153 D CB 0.315 41.053 40.800 -0.104 0.000 0.915 153 D HN 0.498 nan 8.370 nan 0.000 0.526 154 S N 0.187 115.782 115.700 -0.176 0.000 2.524 154 S HA 0.123 4.594 4.470 0.002 0.000 0.216 154 S C 2.005 176.534 174.600 -0.119 0.000 0.987 154 S CA 0.250 58.387 58.200 -0.105 0.000 0.909 154 S CB 0.591 63.745 63.200 -0.076 0.000 0.781 154 S HN 0.267 nan 8.310 nan 0.000 0.521 155 A N 2.138 124.829 122.820 -0.213 0.000 1.883 155 A HA 0.008 4.329 4.320 0.002 0.000 0.217 155 A C 2.339 179.871 177.584 -0.087 0.000 1.186 155 A CA 1.758 53.707 52.037 -0.146 0.000 0.624 155 A CB -1.108 17.773 19.000 -0.199 0.000 0.822 155 A HN 0.522 nan 8.150 nan 0.000 0.444 156 A N -0.667 122.097 122.820 -0.094 0.000 2.019 156 A HA 0.147 4.468 4.320 0.002 0.000 0.219 156 A C 2.302 179.793 177.584 -0.154 0.000 1.164 156 A CA 1.737 53.749 52.037 -0.043 0.000 0.644 156 A CB -1.226 17.786 19.000 0.019 0.000 0.805 156 A HN 0.792 nan 8.150 nan 0.000 0.449 157 G N -0.487 108.182 108.800 -0.218 0.000 2.509 157 G HA2 -0.141 3.820 3.960 0.002 0.000 0.218 157 G HA3 -0.141 3.820 3.960 0.002 0.000 0.218 157 G C 1.385 176.288 174.900 0.004 0.000 1.124 157 G CA 0.824 45.837 45.100 -0.144 0.000 0.776 157 G HN 0.593 nan 8.290 nan 0.000 0.547 158 K N -0.244 120.161 120.400 0.009 0.000 2.387 158 K HA 0.308 4.629 4.320 0.002 0.000 0.198 158 K C 0.238 176.858 176.600 0.034 0.000 1.022 158 K CA -0.369 55.936 56.287 0.029 0.000 1.128 158 K CB 0.387 32.894 32.500 0.011 0.000 0.853 158 K HN 0.225 nan 8.250 nan 0.000 0.523 159 L N 1.994 123.256 121.223 0.065 0.000 2.426 159 L HA 0.063 4.404 4.340 0.002 0.000 0.271 159 L C 0.227 177.091 176.870 -0.009 0.000 1.169 159 L CA 0.122 54.949 54.840 -0.021 0.000 0.836 159 L CB 0.538 42.590 42.059 -0.012 0.000 1.112 159 L HN 0.095 nan 8.230 nan 0.000 0.465 160 Q N 2.354 122.040 119.800 -0.191 0.000 2.333 160 Q HA 0.310 4.651 4.340 0.002 0.000 0.265 160 Q C -1.556 174.292 176.000 -0.254 0.000 0.989 160 Q CA -0.525 55.225 55.803 -0.089 0.000 0.842 160 Q CB 1.728 30.436 28.738 -0.051 0.000 1.262 160 Q HN 0.412 nan 8.270 nan 0.000 0.451 161 W N 2.780 124.037 121.300 -0.072 0.000 2.578 161 W HA 0.519 5.180 4.660 0.002 0.000 0.346 161 W C 0.055 176.502 176.519 -0.119 0.000 1.075 161 W CA -0.359 56.913 57.345 -0.122 0.000 1.233 161 W CB 1.370 30.724 29.460 -0.178 0.000 1.358 161 W HN 0.483 nan 8.180 nan 0.000 0.574 162 K N 0.114 120.554 120.400 0.067 0.000 2.642 162 K HA 0.540 4.861 4.320 0.002 0.000 0.290 162 K C -1.595 174.944 176.600 -0.101 0.000 1.006 162 K CA -0.981 55.294 56.287 -0.021 0.000 0.869 162 K CB 0.896 33.425 32.500 0.048 0.000 1.499 162 K HN 0.174 nan 8.250 nan 0.000 0.403 163 F N 1.160 121.166 119.950 0.094 0.000 2.412 163 F HA 0.321 4.849 4.527 0.001 0.000 0.348 163 F C 0.225 176.059 175.800 0.057 0.000 1.102 163 F CA -0.405 57.640 58.000 0.076 0.000 1.196 163 F CB 0.636 39.670 39.000 0.057 0.000 1.144 163 F HN 0.272 nan 8.300 nan 0.000 0.541 174 V N 3.992 124.021 119.914 0.192 0.000 2.459 174 V HA 0.895 5.016 4.120 0.002 0.000 0.295 174 V C -0.162 176.063 176.094 0.219 0.000 1.029 174 V CA -0.101 62.305 62.300 0.177 0.000 0.874 174 V CB 1.501 33.392 31.823 0.114 0.000 0.985 174 V HN 0.511 nan 8.190 nan 0.000 0.438 175 V N 4.257 124.290 119.914 0.198 0.000 2.850 175 V HA 0.756 4.877 4.120 0.002 0.000 0.315 175 V C -0.588 175.611 176.094 0.176 0.000 1.064 175 V CA -0.582 61.794 62.300 0.127 0.000 0.979 175 V CB 1.566 33.397 31.823 0.013 0.000 1.039 175 V HN 1.125 nan 8.190 nan 0.000 0.452 176 Q N 1.912 121.765 119.800 0.089 0.000 2.375 176 Q HA 0.752 5.093 4.340 0.002 0.000 0.271 176 Q C -1.993 173.893 176.000 -0.191 0.000 1.074 176 Q CA -0.719 55.086 55.803 0.004 0.000 0.808 176 Q CB 2.536 31.259 28.738 -0.026 0.000 1.327 176 Q HN 0.952 nan 8.270 nan 0.000 0.441 177 V N 3.754 123.431 119.914 -0.395 0.000 2.581 177 V HA 0.511 4.632 4.120 0.002 0.000 0.303 177 V C -1.162 174.663 176.094 -0.448 0.000 1.041 177 V CA -0.634 61.151 62.300 -0.858 0.000 0.907 177 V CB 1.799 32.643 31.823 -1.633 0.000 0.994 177 V HN 0.967 nan 8.190 nan 0.000 0.442 178 N N 4.510 122.970 118.700 -0.401 0.000 2.372 178 N HA 0.290 5.031 4.740 0.002 0.000 0.291 178 N C -1.215 174.163 175.510 -0.220 0.000 1.024 178 N CA -0.459 52.456 53.050 -0.224 0.000 0.873 178 N CB 1.462 39.868 38.487 -0.135 0.000 1.206 178 N HN 0.728 nan 8.380 nan 0.000 0.486 179 N N 4.427 123.031 118.700 -0.161 0.000 2.609 179 N HA 0.281 5.022 4.740 0.002 0.000 0.234 179 N C -2.147 173.281 175.510 -0.136 0.000 1.001 179 N CA -2.095 50.859 53.050 -0.160 0.000 0.926 179 N CB 1.118 39.493 38.487 -0.187 0.000 1.130 179 N HN 0.438 nan 8.380 nan 0.000 0.510 180 P HA 0.100 nan 4.420 nan 0.000 0.256 180 P C -0.252 177.013 177.300 -0.059 0.000 1.384 180 P CA 0.056 63.176 63.100 0.033 0.000 0.879 180 P CB -0.148 31.581 31.700 0.048 0.000 1.403 181 T N -3.782 110.550 114.554 -0.369 0.000 2.949 181 T HA 0.510 4.861 4.350 0.002 0.000 0.287 181 T C -2.376 171.580 174.700 -1.240 0.000 1.034 181 T CA -2.341 59.467 62.100 -0.487 0.000 1.018 181 T CB 1.875 70.693 68.868 -0.084 0.000 1.135 181 T HN -0.332 nan 8.240 nan 0.000 0.532 182 P HA 0.159 nan 4.420 nan 0.000 0.242 182 P C -0.727 175.999 177.300 -0.957 0.000 1.197 182 P CA 0.378 62.847 63.100 -1.051 0.000 0.765 182 P CB -0.356 30.874 31.700 -0.783 0.000 0.936 183 Y N -1.899 118.144 120.300 -0.428 0.000 2.457 183 Y HA 0.393 4.944 4.550 0.002 0.000 0.333 183 Y C 0.784 176.451 175.900 -0.388 0.000 1.119 183 Y CA -1.343 56.562 58.100 -0.326 0.000 1.143 183 Y CB 0.414 38.714 38.460 -0.266 0.000 1.230 183 Y HN -0.200 nan 8.280 nan 0.000 0.469 184 Y N 0.739 120.952 120.300 -0.145 0.000 2.411 184 Y HA 0.367 4.918 4.550 0.002 0.000 0.333 184 Y C -0.079 175.671 175.900 -0.249 0.000 1.186 184 Y CA -0.186 57.812 58.100 -0.169 0.000 1.381 184 Y CB 0.595 39.002 38.460 -0.088 0.000 1.273 184 Y HN 0.202 nan 8.280 nan 0.000 0.546 185 V N 2.933 122.771 119.914 -0.127 0.000 2.444 185 V HA 0.333 4.454 4.120 0.002 0.000 0.294 185 V C -0.630 175.187 176.094 -0.462 0.000 1.022 185 V CA -0.907 61.214 62.300 -0.298 0.000 0.850 185 V CB 1.684 33.303 31.823 -0.339 0.000 0.992 185 V HN 0.745 nan 8.190 nan 0.000 0.426 186 S N 5.027 120.516 115.700 -0.352 0.000 2.433 186 S HA 0.711 5.182 4.470 0.002 0.000 0.310 186 S C -0.698 173.759 174.600 -0.238 0.000 1.097 186 S CA -0.334 57.727 58.200 -0.232 0.000 1.103 186 S CB 0.540 63.737 63.200 -0.004 0.000 0.992 186 S HN 0.440 nan 8.310 nan 0.000 0.469 187 F N 1.514 121.588 119.950 0.206 0.000 2.410 187 F HA 0.486 5.014 4.527 0.002 0.000 0.349 187 F C 1.165 177.069 175.800 0.174 0.000 1.117 187 F CA -1.120 57.010 58.000 0.216 0.000 1.104 187 F CB 0.866 40.022 39.000 0.260 0.000 1.122 187 F HN 0.694 nan 8.300 nan 0.000 0.483 188 A N 2.098 125.101 122.820 0.304 0.000 2.072 188 A HA 0.277 4.599 4.320 0.002 0.000 0.216 188 A C 0.542 178.246 177.584 0.200 0.000 1.156 188 A CA 1.042 53.206 52.037 0.212 0.000 0.701 188 A CB -0.330 18.759 19.000 0.148 0.000 0.816 188 A HN 0.727 nan 8.150 nan 0.000 0.458 189 S N -2.663 113.174 115.700 0.228 0.000 2.565 189 S HA 0.553 5.024 4.470 0.002 0.000 0.274 189 S C -1.364 173.272 174.600 0.060 0.000 1.144 189 S CA -0.561 57.717 58.200 0.131 0.000 0.849 189 S CB 1.278 64.522 63.200 0.072 0.000 1.103 189 S HN 0.523 nan 8.310 nan 0.000 0.455 190 V N 1.430 121.296 119.914 -0.081 0.000 2.623 190 V HA 0.646 4.767 4.120 0.002 0.000 0.304 190 V C -0.822 175.121 176.094 -0.251 0.000 1.054 190 V CA -0.414 61.705 62.300 -0.303 0.000 0.882 190 V CB 1.694 33.059 31.823 -0.763 0.000 1.002 190 V HN 0.989 nan 8.190 nan 0.000 0.424 191 E N 4.092 124.140 120.200 -0.254 0.000 2.293 191 E HA 0.647 4.998 4.350 0.002 0.000 0.270 191 E C -1.488 174.989 176.600 -0.204 0.000 0.879 191 E CA -0.785 55.510 56.400 -0.174 0.000 0.756 191 E CB 2.914 32.546 29.700 -0.114 0.000 1.208 191 E HN 0.488 nan 8.360 nan 0.000 0.428 192 L N 3.757 124.900 121.223 -0.133 0.000 2.295 192 L HA 0.576 4.917 4.340 0.002 0.000 0.285 192 L C -0.411 176.424 176.870 -0.059 0.000 1.035 192 L CA -0.657 54.121 54.840 -0.103 0.000 0.806 192 L CB 0.824 42.864 42.059 -0.032 0.000 1.214 192 L HN 0.398 nan 8.230 nan 0.000 0.426 193 I N 3.330 123.866 120.570 -0.056 0.000 2.509 193 I HA 0.546 4.717 4.170 0.002 0.000 0.293 193 I C -0.837 175.276 176.117 -0.007 0.000 1.020 193 I CA -0.863 60.416 61.300 -0.035 0.000 1.088 193 I CB 2.529 40.497 38.000 -0.054 0.000 1.267 193 I HN 0.198 nan 8.210 nan 0.000 0.430 194 V N 4.008 123.923 119.914 0.001 0.000 2.577 194 V HA 0.189 4.310 4.120 0.002 0.000 0.294 194 V C -0.767 175.328 176.094 0.002 0.000 1.052 194 V CA -0.727 61.581 62.300 0.013 0.000 0.891 194 V CB 1.587 33.423 31.823 0.022 0.000 1.017 194 V HN 0.854 nan 8.190 nan 0.000 0.436 195 D N 4.255 124.655 120.400 0.000 0.000 2.706 195 D HA -0.220 4.421 4.640 0.002 0.000 0.230 195 D C 1.407 177.703 176.300 -0.008 0.000 1.184 195 D CA 1.881 55.879 54.000 -0.004 0.000 0.628 195 D CB -0.929 39.870 40.800 -0.002 0.000 1.019 195 D HN 1.488 nan 8.370 nan 0.000 0.415 196 G N -0.509 108.283 108.800 -0.012 0.000 2.225 196 G HA2 -0.395 3.566 3.960 0.002 0.000 0.254 196 G HA3 -0.395 3.566 3.960 0.002 0.000 0.254 196 G C 0.427 175.318 174.900 -0.015 0.000 0.988 196 G CA 0.268 45.359 45.100 -0.016 0.000 0.625 196 G HN 0.531 nan 8.290 nan 0.000 0.527 197 R N 0.276 120.770 120.500 -0.010 0.000 2.401 197 R HA 0.450 4.791 4.340 0.002 0.000 0.299 197 R C -0.159 176.134 176.300 -0.012 0.000 1.064 197 R CA -0.188 55.908 56.100 -0.008 0.000 1.000 197 R CB 1.422 31.721 30.300 -0.002 0.000 0.973 197 R HN 0.088 nan 8.270 nan 0.000 0.438 198 V N 6.004 125.910 119.914 -0.013 0.000 2.370 198 V HA 0.276 4.397 4.120 0.002 0.000 0.279 198 V C 0.280 176.366 176.094 -0.012 0.000 1.029 198 V CA -0.522 61.766 62.300 -0.020 0.000 0.870 198 V CB 1.446 33.254 31.823 -0.025 0.000 0.984 198 V HN 0.679 nan 8.190 nan 0.000 0.451 199 M N 3.434 123.026 119.600 -0.013 0.000 2.114 199 M HA 0.484 4.965 4.480 0.002 0.000 0.332 199 M C -0.123 176.170 176.300 -0.012 0.000 1.014 199 M CA -0.196 55.102 55.300 -0.002 0.000 0.956 199 M CB 1.137 33.745 32.600 0.014 0.000 1.551 199 M HN 0.471 nan 8.290 nan 0.000 0.427 200 S N 2.250 117.948 115.700 -0.003 0.000 2.510 200 S HA 0.335 4.806 4.470 0.002 0.000 0.279 200 S C 0.862 175.471 174.600 0.016 0.000 1.284 200 S CA -0.605 57.593 58.200 -0.004 0.000 1.059 200 S CB 0.389 63.596 63.200 0.011 0.000 0.901 200 S HN 0.674 nan 8.310 nan 0.000 0.491 201 V N 2.538 122.453 119.914 0.002 0.000 3.427 201 V HA 0.689 4.810 4.120 0.002 0.000 0.305 201 V C 0.961 177.162 176.094 0.179 0.000 1.412 201 V CA 0.445 62.789 62.300 0.073 0.000 1.086 201 V CB -1.024 30.841 31.823 0.069 0.000 0.964 201 V HN 1.276 nan 8.190 nan 0.000 0.439 202 G N 1.147 110.029 108.800 0.138 0.000 2.396 202 G HA2 0.044 4.005 3.960 0.002 0.000 0.254 202 G HA3 0.044 4.005 3.960 0.002 0.000 0.254 202 G C -0.621 174.425 174.900 0.242 0.000 1.248 202 G CA -0.200 45.023 45.100 0.206 0.000 1.033 202 G HN 0.951 nan 8.290 nan 0.000 0.502 203 K N -1.432 119.162 120.400 0.323 0.000 2.234 203 K HA 0.925 5.246 4.320 0.002 0.000 0.263 203 K C 0.416 177.292 176.600 0.460 0.000 1.006 203 K CA -0.195 56.327 56.287 0.392 0.000 0.854 203 K CB 1.529 34.194 32.500 0.276 0.000 1.497 203 K HN 2.634 nan 8.250 nan 0.000 0.417 204 G N -0.161 108.915 108.800 0.459 0.000 2.291 204 G HA2 0.227 4.188 3.960 0.002 0.000 0.249 204 G HA3 0.227 4.188 3.960 0.002 0.000 0.249 204 G C -1.928 173.205 174.900 0.388 0.000 1.340 204 G CA -0.349 44.969 45.100 0.363 0.000 1.017 204 G HN 0.736 nan 8.290 nan 0.000 0.470 205 M N -0.210 119.567 119.600 0.295 0.000 2.465 205 M HA 0.690 5.171 4.480 0.002 0.000 0.284 205 M C -1.816 174.587 176.300 0.171 0.000 1.212 205 M CA -0.903 54.491 55.300 0.156 0.000 0.910 205 M CB 2.327 35.035 32.600 0.179 0.000 1.725 205 M HN 1.128 nan 8.290 nan 0.000 0.477 206 V N 3.517 123.470 119.914 0.065 0.000 2.540 206 V HA 0.922 5.043 4.120 0.002 0.000 0.302 206 V C -0.335 175.731 176.094 -0.046 0.000 1.035 206 V CA -0.258 62.071 62.300 0.048 0.000 0.873 206 V CB 1.648 33.511 31.823 0.067 0.000 0.992 206 V HN 1.009 nan 8.190 nan 0.000 0.428 207 A N 8.035 130.796 122.820 -0.098 0.000 2.287 207 A HA 0.817 5.139 4.320 0.002 0.000 0.273 207 A C -2.587 174.684 177.584 -0.521 0.000 1.091 207 A CA -1.611 50.168 52.037 -0.431 0.000 0.817 207 A CB 0.156 19.045 19.000 -0.184 0.000 1.069 207 A HN 0.724 nan 8.150 nan 0.000 0.492 208 P HA 0.158 nan 4.420 nan 0.000 0.265 208 P C -0.533 176.573 177.300 -0.323 0.000 1.187 208 P CA 0.512 63.235 63.100 -0.629 0.000 0.766 208 P CB -0.201 31.137 31.700 -0.602 0.000 0.820 209 F N -0.447 119.398 119.950 -0.175 0.000 3.004 209 F HA -0.235 4.293 4.527 0.002 0.000 0.264 209 F C 0.361 176.091 175.800 -0.116 0.000 0.979 209 F CA 0.861 58.785 58.000 -0.126 0.000 0.896 209 F CB -2.629 36.305 39.000 -0.111 0.000 0.813 209 F HN 0.122 nan 8.300 nan 0.000 0.804 210 S N -1.940 113.745 115.700 -0.025 0.000 2.685 210 S HA 0.852 5.323 4.470 0.002 0.000 0.282 210 S C 0.118 174.678 174.600 -0.067 0.000 1.159 210 S CA -0.469 57.708 58.200 -0.037 0.000 0.833 210 S CB 2.508 65.674 63.200 -0.057 0.000 1.151 210 S HN 0.374 nan 8.310 nan 0.000 0.485 211 T N -0.859 113.656 114.554 -0.065 0.000 2.949 211 T HA 0.788 5.139 4.350 0.002 0.000 0.287 211 T C -0.908 173.733 174.700 -0.098 0.000 1.034 211 T CA -0.793 61.250 62.100 -0.095 0.000 1.018 211 T CB 1.630 70.446 68.868 -0.087 0.000 1.135 211 T HN 0.622 nan 8.240 nan 0.000 0.532 212 K N 0.321 120.640 120.400 -0.135 0.000 2.523 212 K HA 0.488 4.809 4.320 0.002 0.000 0.257 212 K C -1.500 174.930 176.600 -0.282 0.000 0.932 212 K CA -0.560 55.605 56.287 -0.204 0.000 0.812 212 K CB 2.272 34.658 32.500 -0.190 0.000 1.326 212 K HN 0.734 nan 8.250 nan 0.000 0.433 213 E N 1.734 121.721 120.200 -0.356 0.000 2.202 213 E HA 0.473 4.824 4.350 0.002 0.000 0.272 213 E C -1.387 174.898 176.600 -0.524 0.000 0.951 213 E CA -0.430 55.812 56.400 -0.265 0.000 0.813 213 E CB 1.182 30.812 29.700 -0.118 0.000 1.151 213 E HN 0.277 nan 8.360 nan 0.000 0.398 214 F N 1.217 121.177 119.950 0.016 0.000 2.576 214 F HA 0.423 4.951 4.527 0.001 0.000 0.313 214 F C -0.686 175.141 175.800 0.044 0.000 1.078 214 F CA -1.075 56.945 58.000 0.033 0.000 0.921 214 F CB 1.855 40.878 39.000 0.038 0.000 1.232 214 F HN 0.299 nan 8.300 nan 0.000 0.459 215 D N -0.242 120.289 120.400 0.219 0.000 2.819 215 D HA 0.420 5.061 4.640 0.002 0.000 0.232 215 D C -0.444 175.936 176.300 0.134 0.000 1.160 215 D CA -0.468 53.627 54.000 0.158 0.000 0.858 215 D CB -0.012 40.851 40.800 0.105 0.000 1.610 215 D HN 0.695 nan 8.370 nan 0.000 0.481 226 A N 0.683 123.634 122.820 0.219 0.000 2.492 226 A HA 0.541 4.862 4.320 0.002 0.000 0.236 226 A C 0.683 178.334 177.584 0.110 0.000 1.078 226 A CA 1.061 53.210 52.037 0.186 0.000 0.773 226 A CB -0.010 19.143 19.000 0.254 0.000 1.023 226 A HN 1.625 nan 8.150 nan 0.000 0.504 227 S N -0.578 115.129 115.700 0.011 0.000 2.704 227 S HA 0.621 5.093 4.470 0.002 0.000 0.305 227 S C -0.717 173.790 174.600 -0.154 0.000 1.107 227 S CA -0.220 57.941 58.200 -0.064 0.000 0.993 227 S CB 1.457 64.623 63.200 -0.057 0.000 1.110 227 S HN 1.728 nan 8.310 nan 0.000 0.534 228 V N 2.817 122.572 119.914 -0.264 0.000 2.555 228 V HA 0.753 4.874 4.120 0.002 0.000 0.302 228 V C -0.677 175.205 176.094 -0.354 0.000 1.038 228 V CA -0.840 61.209 62.300 -0.418 0.000 0.887 228 V CB 1.657 32.998 31.823 -0.803 0.000 0.991 228 V HN 0.999 nan 8.190 nan 0.000 0.434 229 R N 5.724 126.048 120.500 -0.293 0.000 2.561 229 R HA 0.670 5.011 4.340 0.002 0.000 0.297 229 R C -1.989 174.219 176.300 -0.152 0.000 0.969 229 R CA -0.516 55.454 56.100 -0.216 0.000 0.879 229 R CB 1.819 32.018 30.300 -0.169 0.000 1.178 229 R HN 0.848 nan 8.270 nan 0.000 0.445 230 Y N -0.168 120.002 120.300 -0.216 0.000 2.534 230 Y HA 0.527 5.078 4.550 0.002 0.000 0.345 230 Y C -1.303 174.649 175.900 0.087 0.000 1.031 230 Y CA -1.124 56.907 58.100 -0.115 0.000 1.022 230 Y CB 1.782 40.134 38.460 -0.181 0.000 1.292 230 Y HN 0.444 nan 8.280 nan 0.000 0.459 231 E N 2.871 123.213 120.200 0.237 0.000 2.187 231 E HA 0.575 4.926 4.350 0.002 0.000 0.268 231 E C -1.148 175.648 176.600 0.327 0.000 0.896 231 E CA -1.302 55.206 56.400 0.181 0.000 0.766 231 E CB 3.096 32.852 29.700 0.093 0.000 1.142 231 E HN 0.672 nan 8.360 nan 0.000 0.408 232 V N 0.026 120.104 119.914 0.273 0.000 2.769 232 V HA 0.598 4.719 4.120 0.002 0.000 0.312 232 V C -0.317 175.844 176.094 0.111 0.000 1.061 232 V CA -1.005 61.432 62.300 0.230 0.000 0.931 232 V CB 1.403 33.372 31.823 0.243 0.000 1.010 232 V HN 0.570 nan 8.190 nan 0.000 0.433 233 I N 4.554 125.161 120.570 0.061 0.000 2.325 233 I HA 0.366 4.537 4.170 0.002 0.000 0.291 233 I C 0.406 176.512 176.117 -0.019 0.000 1.019 233 I CA -0.226 61.097 61.300 0.038 0.000 1.302 233 I CB 1.030 39.066 38.000 0.059 0.000 1.401 233 I HN 0.978 nan 8.210 nan 0.000 0.485 234 N N 3.872 122.556 118.700 -0.027 0.000 2.366 234 N HA 0.079 4.820 4.740 0.002 0.000 0.277 234 N C 0.449 175.844 175.510 -0.192 0.000 1.275 234 N CA -0.407 52.575 53.050 -0.112 0.000 0.964 234 N CB 0.348 38.791 38.487 -0.072 0.000 1.167 234 N HN 0.364 nan 8.380 nan 0.000 0.568 235 D N -1.780 118.375 120.400 -0.409 0.000 2.265 235 D HA -0.142 4.499 4.640 0.002 0.000 0.208 235 D C 0.262 176.258 176.300 -0.507 0.000 0.977 235 D CA 1.458 55.126 54.000 -0.554 0.000 0.871 235 D CB -0.217 40.032 40.800 -0.918 0.000 0.925 235 D HN 0.585 nan 8.370 nan 0.000 0.485 236 Y N -1.724 118.575 120.300 -0.002 0.000 2.584 236 Y HA 0.419 4.970 4.550 0.002 0.000 0.254 236 Y C 1.867 177.774 175.900 0.012 0.000 1.177 236 Y CA -0.002 58.098 58.100 -0.000 0.000 1.216 236 Y CB 0.604 39.057 38.460 -0.012 0.000 1.172 236 Y HN -0.038 nan 8.280 nan 0.000 0.529 237 G N -0.314 108.542 108.800 0.094 0.000 2.241 237 G HA2 -0.258 3.703 3.960 0.002 0.000 0.244 237 G HA3 -0.258 3.703 3.960 0.002 0.000 0.244 237 G C 0.909 175.859 174.900 0.084 0.000 0.998 237 G CA -0.191 44.963 45.100 0.089 0.000 0.621 237 G HN 0.773 nan 8.290 nan 0.000 0.519 238 G N -0.216 108.643 108.800 0.098 0.000 2.699 238 G HA2 0.499 4.460 3.960 0.002 0.000 0.246 238 G HA3 0.499 4.460 3.960 0.002 0.000 0.246 238 G C 0.113 175.046 174.900 0.055 0.000 1.219 238 G CA -0.103 45.042 45.100 0.075 0.000 0.866 238 G HN 0.568 nan 8.290 nan 0.000 0.572 239 R N 0.277 120.802 120.500 0.041 0.000 2.711 239 R HA 0.375 4.716 4.340 0.002 0.000 0.284 239 R C -0.667 175.637 176.300 0.007 0.000 0.968 239 R CA -0.770 55.352 56.100 0.036 0.000 0.924 239 R CB 1.812 32.135 30.300 0.039 0.000 1.162 239 R HN 0.572 nan 8.270 nan 0.000 0.465 240 N N 0.097 118.799 118.700 0.004 0.000 2.262 240 N HA 0.296 5.037 4.740 0.002 0.000 0.295 240 N C -1.240 174.181 175.510 -0.148 0.000 1.161 240 N CA -0.458 52.544 53.050 -0.079 0.000 0.767 240 N CB 2.737 41.199 38.487 -0.042 0.000 1.499 240 N HN 0.376 nan 8.380 nan 0.000 0.476 241 T N 0.058 114.400 114.554 -0.353 0.000 2.924 241 T HA 0.466 4.817 4.350 0.002 0.000 0.291 241 T C -1.452 172.782 174.700 -0.777 0.000 1.045 241 T CA -0.398 61.472 62.100 -0.383 0.000 1.015 241 T CB 0.894 69.622 68.868 -0.234 0.000 1.103 241 T HN 0.426 nan 8.240 nan 0.000 0.496 242 H N 2.012 120.771 119.070 -0.517 0.000 2.996 242 H HA 0.377 4.935 4.556 0.002 0.000 0.368 242 H C -1.504 173.476 175.328 -0.579 0.000 1.185 242 H CA -0.750 54.945 56.048 -0.588 0.000 1.160 242 H CB 2.083 31.317 29.762 -0.879 0.000 1.820 242 H HN 0.560 nan 8.280 nan 0.000 0.547 243 D N 1.762 122.041 120.400 -0.203 0.000 2.362 243 D HA 0.445 5.086 4.640 0.002 0.000 0.247 243 D C 0.082 176.337 176.300 -0.075 0.000 1.050 243 D CA -0.592 53.314 54.000 -0.158 0.000 0.839 243 D CB 1.824 42.553 40.800 -0.119 0.000 1.283 243 D HN 0.220 nan 8.370 nan 0.000 0.477 244 R N 0.388 120.828 120.500 -0.099 0.000 2.808 244 R HA 0.820 5.161 4.340 0.002 0.000 0.272 244 R C -0.798 175.456 176.300 -0.078 0.000 0.995 244 R CA -0.973 55.099 56.100 -0.046 0.000 0.917 244 R CB 1.762 32.063 30.300 0.003 0.000 1.217 244 R HN 0.457 nan 8.270 nan 0.000 0.471 245 A N 2.084 124.895 122.820 -0.014 0.000 2.286 245 A HA 0.523 4.844 4.320 0.002 0.000 0.286 245 A C -0.018 177.568 177.584 0.003 0.000 1.097 245 A CA -0.446 51.589 52.037 -0.003 0.000 0.821 245 A CB 0.452 19.470 19.000 0.030 0.000 1.076 245 A HN 0.379 nan 8.150 nan 0.000 0.490 246 L N 0.000 121.222 121.223 -0.002 0.000 2.949 246 L HA 0.000 4.341 4.340 0.002 0.000 0.249 246 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 246 L CB 0.000 41.871 42.059 -0.313 0.000 0.961 246 L HN 0.000 nan 8.230 nan 0.000 0.502