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 3kl2_1_L DATA FIRST_RESID 37 DATA SEQUENCE ELDPARTAIV LIEYQNEFTS DGGVLHGAVA DVMQHTGMLA NTVAVVDAAR DATA SEQUENCE QAGVPIMHAP ITFAEGYGEL TRHPYGILKG VVDGKAFVKG TWGAAIVDEL DATA SEQUENCE APVNGDIVIE GKRGLDTFAS TNLDFILRSK GVDTIVLGGF LTNCCVESTM DATA SEQUENCE RTGYERGFRV ITLTDCVAAT SQEEHNNAIS YDFPMFSVPM TSADVIAALE 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.609 176.600 0.014 0.000 1.382 37 E CA 0.000 56.407 56.400 0.012 0.000 0.976 37 E CB 0.000 29.706 29.700 0.011 0.000 0.812 38 L N 2.394 123.625 121.223 0.013 0.000 2.343 38 L HA 0.503 4.842 4.340 -0.001 0.000 0.278 38 L C -0.699 176.178 176.870 0.011 0.000 0.996 38 L CA -1.210 53.638 54.840 0.014 0.000 0.831 38 L CB 2.071 44.136 42.059 0.012 0.000 1.232 38 L HN 0.713 nan 8.230 nan 0.000 0.413 39 D N 5.557 125.965 120.400 0.013 0.000 2.316 39 D HA 0.193 4.833 4.640 -0.001 0.000 0.245 39 D C -1.748 174.559 176.300 0.011 0.000 1.171 39 D CA -1.971 52.036 54.000 0.011 0.000 0.856 39 D CB 1.903 42.711 40.800 0.012 0.000 1.090 39 D HN 0.175 nan 8.370 nan 0.000 0.476 40 P HA -0.049 nan 4.420 nan 0.000 0.218 40 P C 0.839 178.142 177.300 0.006 0.000 1.149 40 P CA 0.867 63.969 63.100 0.005 0.000 0.817 40 P CB 0.158 31.859 31.700 0.002 0.000 0.785 41 A N -1.071 121.754 122.820 0.008 0.000 2.216 41 A HA -0.046 4.273 4.320 -0.001 0.000 0.214 41 A C 1.919 179.513 177.584 0.015 0.000 1.160 41 A CA 1.113 53.156 52.037 0.009 0.000 0.725 41 A CB -0.742 18.263 19.000 0.008 0.000 0.784 41 A HN -0.005 nan 8.150 nan 0.000 0.472 42 R N -1.230 119.282 120.500 0.020 0.000 2.572 42 R HA 0.217 4.556 4.340 -0.001 0.000 0.370 42 R C -0.709 175.616 176.300 0.041 0.000 1.005 42 R CA 0.388 56.508 56.100 0.033 0.000 1.146 42 R CB 0.712 31.031 30.300 0.031 0.000 1.390 42 R HN 0.288 nan 8.270 nan 0.000 0.553 43 T N -0.522 114.046 114.554 0.023 0.000 2.916 43 T HA 0.869 5.218 4.350 -0.001 0.000 0.292 43 T C -1.179 173.517 174.700 -0.006 0.000 1.055 43 T CA -0.689 61.420 62.100 0.015 0.000 1.009 43 T CB 2.161 71.034 68.868 0.009 0.000 1.118 43 T HN 0.078 nan 8.240 nan 0.000 0.497 44 A N 1.895 124.701 122.820 -0.024 0.000 2.547 44 A HA 0.714 5.033 4.320 -0.001 0.000 0.297 44 A C -1.489 176.057 177.584 -0.064 0.000 1.056 44 A CA -0.724 51.283 52.037 -0.050 0.000 0.688 44 A CB 1.044 20.005 19.000 -0.066 0.000 1.282 44 A HN 0.637 nan 8.150 nan 0.000 0.400 45 I N 1.997 122.519 120.570 -0.080 0.000 2.353 45 I HA 0.435 4.604 4.170 -0.001 0.000 0.293 45 I C -0.305 175.737 176.117 -0.124 0.000 0.992 45 I CA -0.640 60.605 61.300 -0.092 0.000 1.268 45 I CB 0.979 38.915 38.000 -0.106 0.000 1.387 45 I HN 0.278 nan 8.210 nan 0.000 0.478 46 V N 7.528 127.378 119.914 -0.107 0.000 2.378 46 V HA 0.410 4.529 4.120 -0.001 0.000 0.288 46 V C 0.026 176.086 176.094 -0.056 0.000 1.016 46 V CA -0.586 61.644 62.300 -0.117 0.000 0.840 46 V CB 1.969 33.710 31.823 -0.136 0.000 0.994 46 V HN 0.428 nan 8.190 nan 0.000 0.431 47 L N 6.258 127.448 121.223 -0.055 0.000 2.276 47 L HA 0.569 4.908 4.340 -0.001 0.000 0.286 47 L C -0.413 176.619 176.870 0.269 0.000 1.024 47 L CA -0.304 54.625 54.840 0.147 0.000 0.826 47 L CB 1.357 43.381 42.059 -0.058 0.000 1.211 47 L HN 0.498 nan 8.230 nan 0.000 0.422 48 I N 3.862 124.592 120.570 0.268 0.000 2.301 48 I HA 0.117 4.286 4.170 -0.001 0.000 0.292 48 I C 0.379 176.616 176.117 0.200 0.000 1.046 48 I CA -0.216 61.175 61.300 0.151 0.000 1.282 48 I CB 0.504 38.533 38.000 0.048 0.000 1.409 48 I HN 0.738 nan 8.210 nan 0.000 0.484 49 E N 3.581 123.931 120.200 0.250 0.000 2.513 49 E HA -0.260 4.089 4.350 -0.001 0.000 0.257 49 E C -0.887 175.949 176.600 0.394 0.000 1.098 49 E CA 0.395 56.973 56.400 0.296 0.000 0.752 49 E CB -1.359 28.527 29.700 0.309 0.000 1.324 49 E HN 0.557 nan 8.360 nan 0.000 0.403 50 Y N 1.095 121.608 120.300 0.354 0.000 2.603 50 Y HA 0.115 4.664 4.550 -0.002 0.000 0.341 50 Y C 1.016 177.021 175.900 0.175 0.000 1.272 50 Y CA 0.368 58.681 58.100 0.355 0.000 1.891 50 Y CB 0.204 38.847 38.460 0.304 0.000 1.910 50 Y HN 0.116 nan 8.280 nan 0.000 0.432 51 Q N 0.146 120.071 119.800 0.209 0.000 2.387 51 Q HA 0.265 4.604 4.340 -0.001 0.000 0.273 51 Q C 0.536 176.450 176.000 -0.143 0.000 1.089 51 Q CA -0.984 54.840 55.803 0.035 0.000 0.824 51 Q CB 1.454 30.265 28.738 0.121 0.000 1.367 51 Q HN 0.412 nan 8.270 nan 0.000 0.443 52 N N 0.979 119.450 118.700 -0.381 0.000 2.205 52 N HA -0.201 4.538 4.740 -0.001 0.000 0.186 52 N C 1.156 176.350 175.510 -0.528 0.000 1.015 52 N CA 1.149 53.826 53.050 -0.622 0.000 0.862 52 N CB 0.214 37.788 38.487 -1.521 0.000 0.986 52 N HN 0.586 nan 8.380 nan 0.000 0.429 53 E N -0.208 119.660 120.200 -0.552 0.000 2.147 53 E HA -0.141 4.208 4.350 -0.001 0.000 0.199 53 E C 1.250 177.557 176.600 -0.488 0.000 1.005 53 E CA 1.284 57.310 56.400 -0.623 0.000 0.810 53 E CB -0.106 28.878 29.700 -1.194 0.000 0.736 53 E HN 0.309 nan 8.360 nan 0.000 0.460 54 F N -1.122 118.620 119.950 -0.347 0.000 2.383 54 F HA 0.066 4.592 4.527 -0.002 0.000 0.287 54 F C 2.558 178.220 175.800 -0.229 0.000 1.069 54 F CA 1.395 59.130 58.000 -0.441 0.000 1.402 54 F CB -0.830 37.464 39.000 -1.176 0.000 1.116 54 F HN 0.092 nan 8.300 nan 0.000 0.549 55 T N -3.034 111.507 114.554 -0.023 0.000 3.014 55 T HA 0.093 4.442 4.350 -0.001 0.000 0.263 55 T C 0.750 175.455 174.700 0.007 0.000 1.078 55 T CA 0.546 62.724 62.100 0.130 0.000 1.135 55 T CB -0.391 68.556 68.868 0.131 0.000 0.895 55 T HN -0.001 nan 8.240 nan 0.000 0.480 56 S N 1.528 117.109 115.700 -0.199 0.000 2.513 56 S HA 0.486 4.955 4.470 -0.001 0.000 0.299 56 S C -1.082 173.269 174.600 -0.416 0.000 1.087 56 S CA -0.923 57.104 58.200 -0.288 0.000 1.012 56 S CB 1.574 64.783 63.200 0.015 0.000 1.044 56 S HN 0.243 nan 8.310 nan 0.000 0.485 57 D N 1.214 121.355 120.400 -0.431 0.000 2.571 57 D HA 0.368 5.007 4.640 -0.001 0.000 0.231 57 D C 1.354 177.699 176.300 0.074 0.000 1.133 57 D CA 2.204 56.124 54.000 -0.135 0.000 0.862 57 D CB 0.395 41.170 40.800 -0.041 0.000 1.179 57 D HN 0.883 nan 8.370 nan 0.000 0.474 58 G N 1.668 110.522 108.800 0.091 0.000 2.345 58 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.218 58 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.218 58 G C 0.788 175.832 174.900 0.240 0.000 1.058 58 G CA 0.119 45.282 45.100 0.104 0.000 0.632 58 G HN 0.860 nan 8.290 nan 0.000 0.508 59 G N 0.141 109.110 108.800 0.281 0.000 2.265 59 G HA2 0.441 4.400 3.960 -0.001 0.000 0.240 59 G HA3 0.441 4.400 3.960 -0.001 0.000 0.240 59 G C 1.203 176.123 174.900 0.033 0.000 1.270 59 G CA 0.481 45.638 45.100 0.094 0.000 0.901 59 G HN 0.913 nan 8.290 nan 0.000 0.507 60 V N 2.771 122.636 119.914 -0.082 0.000 2.626 60 V HA -0.083 4.036 4.120 -0.001 0.000 0.252 60 V C 2.204 178.247 176.094 -0.086 0.000 1.067 60 V CA 1.482 63.729 62.300 -0.088 0.000 1.081 60 V CB -0.245 31.490 31.823 -0.147 0.000 0.686 60 V HN 0.638 nan 8.190 nan 0.000 0.468 61 L N -1.435 119.702 121.223 -0.144 0.000 2.857 61 L HA 0.209 4.548 4.340 -0.001 0.000 0.249 61 L C 1.909 178.831 176.870 0.087 0.000 1.172 61 L CA 0.016 54.825 54.840 -0.052 0.000 0.980 61 L CB -0.309 41.647 42.059 -0.172 0.000 1.299 61 L HN 0.341 nan 8.230 nan 0.000 0.535 62 H N 1.039 120.106 119.070 -0.004 0.000 2.357 62 H HA -0.070 4.485 4.556 -0.002 0.000 0.301 62 H C 2.052 177.422 175.328 0.070 0.000 1.082 62 H CA 1.754 57.830 56.048 0.048 0.000 1.342 62 H CB 0.086 29.874 29.762 0.043 0.000 1.389 62 H HN 0.206 nan 8.280 nan 0.000 0.511 63 G N 0.177 108.958 108.800 -0.031 0.000 2.476 63 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.218 63 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.218 63 G C 1.921 176.778 174.900 -0.070 0.000 1.164 63 G CA 1.254 46.312 45.100 -0.070 0.000 0.768 63 G HN 0.628 nan 8.290 nan 0.000 0.560 64 A N 0.078 122.893 122.820 -0.009 0.000 1.972 64 A HA 0.113 4.432 4.320 -0.001 0.000 0.219 64 A C 2.382 179.975 177.584 0.016 0.000 1.169 64 A CA 2.305 54.354 52.037 0.020 0.000 0.635 64 A CB -0.405 18.637 19.000 0.070 0.000 0.810 64 A HN 1.012 nan 8.150 nan 0.000 0.446 65 V N -4.362 115.557 119.914 0.009 0.000 3.483 65 V HA 0.559 4.678 4.120 -0.001 0.000 0.301 65 V C 1.882 177.953 176.094 -0.039 0.000 1.389 65 V CA 0.549 62.868 62.300 0.032 0.000 1.101 65 V CB -0.620 31.296 31.823 0.156 0.000 0.971 65 V HN 0.396 nan 8.190 nan 0.000 0.434 66 A N 1.214 123.928 122.820 -0.176 0.000 1.930 66 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 66 A C 1.861 179.407 177.584 -0.063 0.000 1.175 66 A CA 2.076 53.987 52.037 -0.210 0.000 0.627 66 A CB -0.657 18.141 19.000 -0.336 0.000 0.815 66 A HN 0.617 nan 8.150 nan 0.000 0.443 67 D N -0.698 119.670 120.400 -0.054 0.000 2.097 67 D HA -0.131 4.508 4.640 -0.001 0.000 0.195 67 D C 1.762 178.046 176.300 -0.025 0.000 0.989 67 D CA 1.729 55.710 54.000 -0.030 0.000 0.827 67 D CB 0.034 40.808 40.800 -0.043 0.000 0.966 67 D HN 0.155 nan 8.370 nan 0.000 0.456 68 V N 0.152 120.026 119.914 -0.067 0.000 2.346 68 V HA -0.184 3.935 4.120 -0.001 0.000 0.244 68 V C 2.493 178.527 176.094 -0.100 0.000 1.037 68 V CA 1.319 63.533 62.300 -0.143 0.000 1.029 68 V CB -0.459 31.200 31.823 -0.274 0.000 0.663 68 V HN 0.318 nan 8.190 nan 0.000 0.454 69 M N -0.399 119.182 119.600 -0.032 0.000 2.113 69 M HA -0.323 4.156 4.480 -0.001 0.000 0.255 69 M C 2.430 178.749 176.300 0.032 0.000 1.073 69 M CA 2.282 57.601 55.300 0.032 0.000 1.091 69 M CB -0.573 32.117 32.600 0.149 0.000 1.309 69 M HN 0.369 nan 8.290 nan 0.000 0.407 70 Q N -0.617 119.209 119.800 0.043 0.000 2.079 70 Q HA -0.220 4.119 4.340 -0.001 0.000 0.200 70 Q C 1.980 178.001 176.000 0.035 0.000 0.974 70 Q CA 1.452 57.283 55.803 0.046 0.000 0.840 70 Q CB -0.335 28.435 28.738 0.054 0.000 0.898 70 Q HN 0.637 nan 8.270 nan 0.000 0.430 71 H N -0.086 118.953 119.070 -0.051 0.000 2.428 71 H HA -0.054 4.502 4.556 -0.002 0.000 0.296 71 H C 1.670 176.964 175.328 -0.056 0.000 1.062 71 H CA 1.854 57.869 56.048 -0.055 0.000 1.350 71 H CB 0.408 30.125 29.762 -0.075 0.000 1.403 71 H HN 0.437 nan 8.280 nan 0.000 0.533 72 T N -3.170 111.356 114.554 -0.046 0.000 3.035 72 T HA 0.131 4.480 4.350 -0.001 0.000 0.259 72 T C 1.638 176.304 174.700 -0.057 0.000 1.078 72 T CA 0.797 62.857 62.100 -0.066 0.000 1.132 72 T CB -0.225 68.604 68.868 -0.065 0.000 0.900 72 T HN 0.445 nan 8.240 nan 0.000 0.480 73 G N 2.297 111.076 108.800 -0.034 0.000 2.198 73 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.260 73 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.260 73 G C 0.722 175.634 174.900 0.019 0.000 1.025 73 G CA 0.746 45.844 45.100 -0.004 0.000 0.769 73 G HN 0.794 nan 8.290 nan 0.000 0.507 74 M N -1.735 117.875 119.600 0.017 0.000 2.149 74 M HA 0.136 4.616 4.480 -0.001 0.000 0.261 74 M C 2.076 178.436 176.300 0.099 0.000 1.064 74 M CA 2.479 57.796 55.300 0.029 0.000 1.102 74 M CB -0.493 32.076 32.600 -0.052 0.000 1.369 74 M HN 0.333 nan 8.290 nan 0.000 0.408 75 L N 0.745 122.048 121.223 0.132 0.000 2.027 75 L HA 0.102 4.441 4.340 -0.001 0.000 0.206 75 L C 2.662 179.591 176.870 0.099 0.000 1.074 75 L CA 2.075 57.024 54.840 0.181 0.000 0.745 75 L CB -1.150 41.027 42.059 0.197 0.000 0.898 75 L HN 0.432 nan 8.230 nan 0.000 0.433 76 A N -0.464 122.398 122.820 0.070 0.000 1.873 76 A HA -0.190 4.130 4.320 -0.001 0.000 0.215 76 A C 2.015 179.615 177.584 0.027 0.000 1.186 76 A CA 1.691 53.752 52.037 0.041 0.000 0.616 76 A CB -0.765 18.254 19.000 0.033 0.000 0.823 76 A HN 0.582 nan 8.150 nan 0.000 0.442 77 N N 0.054 118.771 118.700 0.029 0.000 2.205 77 N HA -0.110 4.629 4.740 -0.001 0.000 0.186 77 N C 1.613 177.133 175.510 0.017 0.000 1.015 77 N CA 1.915 54.977 53.050 0.021 0.000 0.862 77 N CB -0.909 37.592 38.487 0.023 0.000 0.986 77 N HN 0.500 nan 8.380 nan 0.000 0.429 78 T N 0.729 115.300 114.554 0.027 0.000 2.857 78 T HA 0.009 4.358 4.350 -0.001 0.000 0.266 78 T C 2.180 176.848 174.700 -0.054 0.000 1.048 78 T CA 0.487 62.578 62.100 -0.015 0.000 1.139 78 T CB -0.195 68.651 68.868 -0.035 0.000 0.874 78 T HN -0.028 nan 8.240 nan 0.000 0.455 79 V N 1.774 121.670 119.914 -0.029 0.000 2.343 79 V HA -0.169 3.950 4.120 -0.001 0.000 0.247 79 V C 2.885 178.966 176.094 -0.022 0.000 1.051 79 V CA 1.690 63.973 62.300 -0.029 0.000 1.036 79 V CB -1.165 30.655 31.823 -0.005 0.000 0.654 79 V HN 0.519 nan 8.190 nan 0.000 0.451 80 A N -0.289 122.525 122.820 -0.010 0.000 1.908 80 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 80 A C 2.396 179.972 177.584 -0.014 0.000 1.181 80 A CA 2.269 54.301 52.037 -0.008 0.000 0.627 80 A CB -0.741 18.258 19.000 -0.001 0.000 0.818 80 A HN 0.342 nan 8.150 nan 0.000 0.445 81 V N -0.427 119.476 119.914 -0.019 0.000 2.343 81 V HA -0.215 3.904 4.120 -0.001 0.000 0.247 81 V C 2.575 178.647 176.094 -0.037 0.000 1.051 81 V CA 1.942 64.228 62.300 -0.023 0.000 1.036 81 V CB -0.627 31.183 31.823 -0.022 0.000 0.654 81 V HN 0.387 nan 8.190 nan 0.000 0.451 82 V N 0.019 119.902 119.914 -0.053 0.000 2.358 82 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 82 V C 2.265 178.337 176.094 -0.036 0.000 1.047 82 V CA 2.032 64.295 62.300 -0.061 0.000 1.035 82 V CB -0.684 31.090 31.823 -0.082 0.000 0.658 82 V HN 0.537 nan 8.190 nan 0.000 0.452 83 D N 0.699 121.084 120.400 -0.025 0.000 2.084 83 D HA -0.140 4.499 4.640 -0.001 0.000 0.194 83 D C 2.283 178.575 176.300 -0.013 0.000 0.990 83 D CA 1.810 55.801 54.000 -0.015 0.000 0.826 83 D CB -0.487 40.307 40.800 -0.010 0.000 0.971 83 D HN 0.404 nan 8.370 nan 0.000 0.453 84 A N 1.105 123.917 122.820 -0.013 0.000 1.917 84 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 84 A C 2.320 179.896 177.584 -0.013 0.000 1.182 84 A CA 2.707 54.737 52.037 -0.010 0.000 0.633 84 A CB -0.870 18.125 19.000 -0.009 0.000 0.819 84 A HN 0.256 nan 8.150 nan 0.000 0.448 85 A N -0.355 122.453 122.820 -0.020 0.000 1.865 85 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 85 A C 2.269 179.841 177.584 -0.019 0.000 1.191 85 A CA 1.562 53.585 52.037 -0.023 0.000 0.623 85 A CB -0.534 18.443 19.000 -0.037 0.000 0.826 85 A HN 0.525 nan 8.150 nan 0.000 0.444 86 R N -1.185 119.304 120.500 -0.019 0.000 2.091 86 R HA -0.182 4.157 4.340 -0.001 0.000 0.238 86 R C 2.753 179.049 176.300 -0.008 0.000 1.136 86 R CA 1.864 57.956 56.100 -0.012 0.000 0.959 86 R CB -0.853 29.441 30.300 -0.009 0.000 0.856 86 R HN 0.740 nan 8.270 nan 0.000 0.437 87 Q N 0.529 120.325 119.800 -0.007 0.000 2.234 87 Q HA -0.021 4.318 4.340 -0.001 0.000 0.206 87 Q C 1.847 177.845 176.000 -0.004 0.000 0.980 87 Q CA 1.748 57.549 55.803 -0.004 0.000 0.869 87 Q CB -0.435 28.301 28.738 -0.004 0.000 0.912 87 Q HN 0.543 nan 8.270 nan 0.000 0.436 88 A N -1.550 121.267 122.820 -0.005 0.000 2.308 88 A HA 0.510 4.829 4.320 -0.001 0.000 0.217 88 A C 1.985 179.566 177.584 -0.004 0.000 1.216 88 A CA 1.080 53.114 52.037 -0.004 0.000 0.864 88 A CB -0.222 18.775 19.000 -0.005 0.000 0.902 88 A HN 1.689 nan 8.150 nan 0.000 0.499 89 G N -1.089 107.708 108.800 -0.005 0.000 2.159 89 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.256 89 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.256 89 G C 0.181 175.078 174.900 -0.006 0.000 0.977 89 G CA 0.186 45.284 45.100 -0.004 0.000 0.652 89 G HN 0.815 nan 8.290 nan 0.000 0.531 90 V N 2.692 122.600 119.914 -0.011 0.000 2.488 90 V HA 0.392 4.511 4.120 -0.001 0.000 0.277 90 V C -1.088 174.992 176.094 -0.023 0.000 1.046 90 V CA -1.297 60.994 62.300 -0.015 0.000 0.986 90 V CB 1.125 32.937 31.823 -0.019 0.000 0.989 90 V HN 0.224 nan 8.190 nan 0.000 0.475 91 P HA 0.222 nan 4.420 nan 0.000 0.268 91 P C -0.775 176.490 177.300 -0.058 0.000 1.205 91 P CA -0.092 62.990 63.100 -0.031 0.000 0.771 91 P CB 0.623 32.309 31.700 -0.024 0.000 0.858 92 I N 3.783 124.311 120.570 -0.070 0.000 2.336 92 I HA 0.371 4.540 4.170 -0.001 0.000 0.292 92 I C 0.626 176.649 176.117 -0.157 0.000 0.991 92 I CA -0.492 60.724 61.300 -0.141 0.000 1.227 92 I CB 0.546 38.453 38.000 -0.155 0.000 1.366 92 I HN 0.266 nan 8.210 nan 0.000 0.466 93 M N 5.608 125.079 119.600 -0.215 0.000 2.190 93 M HA 0.387 4.867 4.480 -0.001 0.000 0.312 93 M C -0.626 175.532 176.300 -0.238 0.000 0.990 93 M CA -0.490 54.714 55.300 -0.160 0.000 0.927 93 M CB 1.875 34.406 32.600 -0.116 0.000 1.571 93 M HN 0.392 nan 8.290 nan 0.000 0.427 94 H N 1.876 120.928 119.070 -0.029 0.000 2.527 94 H HA 0.555 5.111 4.556 -0.001 0.000 0.321 94 H C -0.566 174.752 175.328 -0.016 0.000 1.087 94 H CA -0.325 55.720 56.048 -0.004 0.000 1.337 94 H CB 1.532 31.295 29.762 0.002 0.000 1.440 94 H HN 0.794 nan 8.280 nan 0.000 0.490 95 A N 6.146 129.029 122.820 0.106 0.000 2.709 95 A HA 0.317 4.636 4.320 -0.001 0.000 0.332 95 A C -2.642 174.967 177.584 0.042 0.000 1.241 95 A CA -1.440 50.609 52.037 0.020 0.000 0.782 95 A CB 0.549 19.518 19.000 -0.051 0.000 1.109 95 A HN 0.370 nan 8.150 nan 0.000 0.472 96 P HA 0.461 nan 4.420 nan 0.000 0.287 96 P C -0.533 176.706 177.300 -0.101 0.000 1.270 96 P CA -0.421 62.685 63.100 0.009 0.000 0.844 96 P CB 1.917 33.630 31.700 0.022 0.000 1.068 97 I N 2.248 122.704 120.570 -0.190 0.000 2.359 97 I HA 0.443 4.613 4.170 -0.001 0.000 0.294 97 I C -0.301 175.629 176.117 -0.312 0.000 0.987 97 I CA 0.028 61.108 61.300 -0.368 0.000 1.225 97 I CB 1.345 39.007 38.000 -0.564 0.000 1.366 97 I HN 0.471 nan 8.210 nan 0.000 0.466 98 T N 2.928 117.215 114.554 -0.444 0.000 2.900 98 T HA 0.627 4.976 4.350 -0.001 0.000 0.303 98 T C -1.002 173.335 174.700 -0.604 0.000 1.142 98 T CA -0.636 61.300 62.100 -0.272 0.000 1.007 98 T CB 1.399 70.194 68.868 -0.122 0.000 1.156 98 T HN 0.292 nan 8.240 nan 0.000 0.490 99 F N 0.737 120.696 119.950 0.015 0.000 2.561 99 F HA 0.705 5.232 4.527 -0.002 0.000 0.313 99 F C 0.632 176.336 175.800 -0.161 0.000 1.126 99 F CA -1.140 56.833 58.000 -0.046 0.000 0.918 99 F CB 1.866 40.874 39.000 0.014 0.000 1.199 99 F HN 1.033 nan 8.300 nan 0.000 0.444 100 A N 2.291 125.112 122.820 0.002 0.000 2.561 100 A HA 0.070 4.389 4.320 -0.001 0.000 0.234 100 A C 0.465 177.944 177.584 -0.175 0.000 1.055 100 A CA -0.162 51.837 52.037 -0.063 0.000 0.756 100 A CB 0.058 19.035 19.000 -0.039 0.000 0.986 100 A HN 0.826 nan 8.150 nan 0.000 0.505 101 E N 1.014 121.114 120.200 -0.166 0.000 2.452 101 E HA 0.279 4.628 4.350 -0.001 0.000 0.261 101 E C 1.273 177.749 176.600 -0.207 0.000 0.987 101 E CA 1.095 57.361 56.400 -0.223 0.000 0.926 101 E CB 0.054 29.687 29.700 -0.112 0.000 0.934 101 E HN 1.427 nan 8.360 nan 0.000 0.452 102 G N 3.893 112.539 108.800 -0.256 0.000 2.279 102 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.223 102 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.223 102 G C 0.241 175.160 174.900 0.031 0.000 1.015 102 G CA 0.064 45.120 45.100 -0.074 0.000 0.621 102 G HN 0.707 nan 8.290 nan 0.000 0.506 103 Y N -1.258 119.052 120.300 0.018 0.000 4.272 103 Y HA -0.238 4.311 4.550 -0.002 0.000 0.232 103 Y C 2.071 177.981 175.900 0.018 0.000 1.149 103 Y CA 1.176 59.283 58.100 0.012 0.000 1.961 103 Y CB -1.845 36.571 38.460 -0.074 0.000 1.611 103 Y HN 0.999 nan 8.280 nan 0.000 0.682 104 G N 0.026 108.879 108.800 0.088 0.000 2.535 104 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.218 104 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.218 104 G C 1.202 176.145 174.900 0.072 0.000 1.122 104 G CA 0.943 46.080 45.100 0.061 0.000 0.769 104 G HN 0.641 nan 8.290 nan 0.000 0.549 105 E N -0.715 119.550 120.200 0.109 0.000 2.481 105 E HA 0.209 4.558 4.350 -0.001 0.000 0.195 105 E C 0.517 177.194 176.600 0.128 0.000 1.047 105 E CA -0.103 56.364 56.400 0.110 0.000 0.867 105 E CB 0.229 30.006 29.700 0.129 0.000 0.858 105 E HN 0.349 nan 8.360 nan 0.000 0.513 106 L N -0.091 121.216 121.223 0.140 0.000 2.303 106 L HA 0.304 4.643 4.340 -0.001 0.000 0.266 106 L C 0.576 177.479 176.870 0.054 0.000 1.011 106 L CA -0.971 53.933 54.840 0.107 0.000 0.818 106 L CB 1.597 43.721 42.059 0.109 0.000 1.326 106 L HN -0.137 nan 8.230 nan 0.000 0.435 107 T N -0.204 114.372 114.554 0.038 0.000 2.908 107 T HA -0.019 4.330 4.350 -0.001 0.000 0.325 107 T C 1.187 175.859 174.700 -0.047 0.000 1.092 107 T CA 0.370 62.479 62.100 0.015 0.000 1.125 107 T CB 0.428 69.329 68.868 0.054 0.000 1.016 107 T HN 0.595 nan 8.240 nan 0.000 0.550 108 R N 1.186 121.599 120.500 -0.144 0.000 2.236 108 R HA 0.024 4.363 4.340 -0.001 0.000 0.208 108 R C 0.423 176.441 176.300 -0.470 0.000 1.036 108 R CA 0.719 56.621 56.100 -0.330 0.000 1.001 108 R CB 0.033 30.048 30.300 -0.474 0.000 0.896 108 R HN 0.616 nan 8.270 nan 0.000 0.464 109 H N 0.405 119.495 119.070 0.033 0.000 2.386 109 H HA 0.248 4.803 4.556 -0.002 0.000 0.232 109 H C -2.217 173.155 175.328 0.072 0.000 1.416 109 H CA -2.327 53.746 56.048 0.041 0.000 1.285 109 H CB 0.380 30.169 29.762 0.044 0.000 1.625 109 H HN 0.122 nan 8.280 nan 0.000 0.521 110 P HA 0.069 nan 4.420 nan 0.000 0.272 110 P C -0.313 177.074 177.300 0.146 0.000 1.223 110 P CA -0.033 63.109 63.100 0.070 0.000 0.784 110 P CB 1.237 32.904 31.700 -0.055 0.000 0.923 111 Y N -1.562 118.747 120.300 0.014 0.000 2.665 111 Y HA 0.679 5.228 4.550 -0.002 0.000 0.336 111 Y C 0.541 176.446 175.900 0.008 0.000 1.085 111 Y CA -0.377 57.730 58.100 0.011 0.000 1.096 111 Y CB 0.561 39.032 38.460 0.018 0.000 1.301 111 Y HN 0.904 nan 8.280 nan 0.000 0.493 112 G N 1.212 110.067 108.800 0.092 0.000 2.645 112 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.246 112 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.246 112 G C 0.300 175.169 174.900 -0.051 0.000 1.322 112 G CA 0.411 45.499 45.100 -0.020 0.000 0.898 112 G HN 1.410 nan 8.290 nan 0.000 0.573 113 I N 0.452 120.993 120.570 -0.047 0.000 2.315 113 I HA -0.089 4.080 4.170 -0.001 0.000 0.251 113 I C 2.621 178.713 176.117 -0.041 0.000 1.125 113 I CA 2.091 63.382 61.300 -0.014 0.000 1.392 113 I CB -0.292 37.718 38.000 0.016 0.000 1.065 113 I HN 0.471 nan 8.210 nan 0.000 0.424 114 L N 0.029 121.197 121.223 -0.092 0.000 2.275 114 L HA -0.192 4.147 4.340 -0.001 0.000 0.215 114 L C 2.480 179.247 176.870 -0.173 0.000 1.119 114 L CA 1.014 55.779 54.840 -0.126 0.000 0.790 114 L CB -0.696 41.288 42.059 -0.124 0.000 0.919 114 L HN 0.264 nan 8.230 nan 0.000 0.443 115 K N 0.477 120.802 120.400 -0.125 0.000 2.097 115 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 115 K C 1.983 178.504 176.600 -0.131 0.000 1.049 115 K CA 1.392 57.611 56.287 -0.113 0.000 0.933 115 K CB -0.164 32.315 32.500 -0.036 0.000 0.717 115 K HN 0.359 nan 8.250 nan 0.000 0.442 116 G N 0.469 109.215 108.800 -0.090 0.000 2.422 116 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.218 116 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.218 116 G C 1.484 176.316 174.900 -0.113 0.000 1.140 116 G CA 0.568 45.625 45.100 -0.071 0.000 0.775 116 G HN 0.163 nan 8.290 nan 0.000 0.545 117 V N 0.613 120.438 119.914 -0.148 0.000 2.244 117 V HA -0.175 3.944 4.120 -0.001 0.000 0.244 117 V C 3.012 178.826 176.094 -0.467 0.000 1.042 117 V CA 1.597 63.774 62.300 -0.205 0.000 1.006 117 V CB -0.550 31.152 31.823 -0.202 0.000 0.641 117 V HN 0.240 nan 8.190 nan 0.000 0.446 118 V N 0.370 119.856 119.914 -0.713 0.000 2.231 118 V HA -0.313 3.806 4.120 -0.001 0.000 0.248 118 V C 2.318 178.095 176.094 -0.529 0.000 1.054 118 V CA 2.437 64.102 62.300 -1.057 0.000 1.015 118 V CB -0.842 30.514 31.823 -0.780 0.000 0.638 118 V HN 0.546 nan 8.190 nan 0.000 0.444 119 D N 0.736 120.959 120.400 -0.295 0.000 2.104 119 D HA -0.121 4.518 4.640 -0.001 0.000 0.194 119 D C 2.132 178.364 176.300 -0.113 0.000 0.994 119 D CA 1.752 55.660 54.000 -0.154 0.000 0.830 119 D CB -0.674 40.068 40.800 -0.097 0.000 0.959 119 D HN 0.499 nan 8.370 nan 0.000 0.452 120 G N -0.049 108.680 108.800 -0.117 0.000 2.679 120 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.212 120 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.212 120 G C 0.277 175.145 174.900 -0.053 0.000 1.137 120 G CA 0.060 45.114 45.100 -0.076 0.000 0.787 120 G HN 0.244 nan 8.290 nan 0.000 0.534 121 K N -0.885 119.488 120.400 -0.043 0.000 3.244 121 K HA -0.158 4.161 4.320 -0.001 0.000 0.270 121 K C 0.351 177.008 176.600 0.094 0.000 1.016 121 K CA 0.160 56.514 56.287 0.111 0.000 0.754 121 K CB -1.880 30.683 32.500 0.106 0.000 1.326 121 K HN 0.521 nan 8.250 nan 0.000 0.465 122 A N 0.121 122.974 122.820 0.054 0.000 2.295 122 A HA 0.737 5.056 4.320 -0.001 0.000 0.318 122 A C 0.541 178.217 177.584 0.153 0.000 1.134 122 A CA -0.347 51.633 52.037 -0.096 0.000 0.827 122 A CB 0.028 18.883 19.000 -0.241 0.000 1.136 122 A HN 0.434 nan 8.150 nan 0.000 0.493 123 F N -0.495 119.496 119.950 0.068 0.000 3.090 123 F HA -0.182 4.344 4.527 -0.001 0.000 0.282 123 F C 0.494 176.422 175.800 0.214 0.000 0.923 123 F CA 0.335 58.418 58.000 0.137 0.000 0.977 123 F CB -2.211 36.951 39.000 0.269 0.000 0.954 123 F HN 0.257 nan 8.300 nan 0.000 0.695 124 V N 0.824 120.866 119.914 0.213 0.000 2.529 124 V HA -0.047 4.072 4.120 -0.001 0.000 0.292 124 V C 1.067 177.203 176.094 0.071 0.000 1.028 124 V CA -0.551 61.807 62.300 0.096 0.000 1.074 124 V CB 1.090 32.915 31.823 0.004 0.000 0.958 124 V HN 0.234 nan 8.190 nan 0.000 0.481 125 K N 3.356 123.779 120.400 0.039 0.000 2.484 125 K HA 0.257 4.576 4.320 -0.001 0.000 0.280 125 K C 1.282 177.883 176.600 0.002 0.000 1.013 125 K CA 1.023 57.316 56.287 0.009 0.000 1.029 125 K CB 0.042 32.530 32.500 -0.021 0.000 0.902 125 K HN 1.095 nan 8.250 nan 0.000 0.481 126 G N 2.278 111.080 108.800 0.004 0.000 2.225 126 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.254 126 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.254 126 G C 0.276 175.193 174.900 0.029 0.000 0.988 126 G CA 0.565 45.670 45.100 0.008 0.000 0.625 126 G HN 0.813 nan 8.290 nan 0.000 0.527 127 T N -3.072 111.504 114.554 0.038 0.000 2.788 127 T HA 0.384 4.733 4.350 -0.001 0.000 0.287 127 T C 1.029 175.790 174.700 0.102 0.000 1.007 127 T CA 0.544 62.690 62.100 0.077 0.000 1.005 127 T CB 1.468 70.379 68.868 0.073 0.000 1.012 127 T HN 0.788 nan 8.240 nan 0.000 0.530 128 W N 1.380 122.659 121.300 -0.035 0.000 2.388 128 W HA 0.125 4.784 4.660 -0.001 0.000 0.294 128 W C 2.233 178.721 176.519 -0.052 0.000 1.212 128 W CA 1.492 58.813 57.345 -0.039 0.000 1.271 128 W CB -0.918 28.516 29.460 -0.043 0.000 1.126 128 W HN 0.897 nan 8.180 nan 0.000 0.535 129 G N 0.694 109.458 108.800 -0.059 0.000 2.469 129 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.219 129 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.219 129 G C 1.576 176.268 174.900 -0.346 0.000 1.150 129 G CA 1.579 46.472 45.100 -0.346 0.000 0.763 129 G HN 0.485 nan 8.290 nan 0.000 0.561 130 A N 0.218 122.951 122.820 -0.145 0.000 2.168 130 A HA 0.627 4.946 4.320 -0.001 0.000 0.215 130 A C 1.614 179.157 177.584 -0.067 0.000 1.152 130 A CA 1.131 53.158 52.037 -0.015 0.000 0.716 130 A CB -0.327 18.701 19.000 0.047 0.000 0.794 130 A HN 0.836 nan 8.150 nan 0.000 0.465 131 A N -0.205 122.504 122.820 -0.184 0.000 2.371 131 A HA 0.555 4.874 4.320 -0.001 0.000 0.257 131 A C 0.106 177.586 177.584 -0.174 0.000 1.089 131 A CA -0.490 51.445 52.037 -0.170 0.000 0.794 131 A CB -0.064 18.820 19.000 -0.192 0.000 1.029 131 A HN 0.354 nan 8.150 nan 0.000 0.488 132 I N 1.768 122.271 120.570 -0.111 0.000 2.618 132 I HA 0.022 4.191 4.170 -0.001 0.000 0.284 132 I C 0.759 176.826 176.117 -0.083 0.000 1.146 132 I CA 0.201 61.456 61.300 -0.074 0.000 1.425 132 I CB 0.907 38.824 38.000 -0.138 0.000 1.383 132 I HN 0.466 nan 8.210 nan 0.000 0.562 133 V N 7.262 127.162 119.914 -0.023 0.000 2.814 133 V HA -0.134 3.986 4.120 -0.001 0.000 0.307 133 V C 1.130 177.224 176.094 0.001 0.000 1.089 133 V CA 0.338 62.630 62.300 -0.013 0.000 1.212 133 V CB 0.740 32.612 31.823 0.082 0.000 0.912 133 V HN 0.808 nan 8.190 nan 0.000 0.497 134 D N 3.704 124.111 120.400 0.011 0.000 2.133 134 D HA -0.191 4.449 4.640 -0.001 0.000 0.192 134 D C 1.890 178.201 176.300 0.017 0.000 1.001 134 D CA 2.095 56.107 54.000 0.019 0.000 0.844 134 D CB 0.026 40.852 40.800 0.045 0.000 0.944 134 D HN 0.832 nan 8.370 nan 0.000 0.447 135 E N -0.319 119.901 120.200 0.033 0.000 2.118 135 E HA -0.081 4.269 4.350 -0.001 0.000 0.195 135 E C 1.362 177.972 176.600 0.015 0.000 0.992 135 E CA 0.636 57.055 56.400 0.031 0.000 0.804 135 E CB -0.036 29.694 29.700 0.051 0.000 0.741 135 E HN 0.314 nan 8.360 nan 0.000 0.458 136 L N -0.173 121.058 121.223 0.014 0.000 2.965 136 L HA 0.387 4.726 4.340 -0.001 0.000 0.254 136 L C 0.117 176.975 176.870 -0.021 0.000 1.220 136 L CA -0.762 54.090 54.840 0.020 0.000 1.023 136 L CB 0.297 42.358 42.059 0.004 0.000 1.355 136 L HN -0.043 nan 8.230 nan 0.000 0.545 137 A N 1.326 124.115 122.820 -0.051 0.000 2.565 137 A HA 0.256 4.575 4.320 -0.001 0.000 0.237 137 A C -2.143 175.373 177.584 -0.114 0.000 1.053 137 A CA -0.557 51.416 52.037 -0.106 0.000 0.755 137 A CB -0.597 18.371 19.000 -0.053 0.000 0.980 137 A HN 0.032 nan 8.150 nan 0.000 0.506 138 P HA 0.358 nan 4.420 nan 0.000 0.271 138 P C -0.528 176.758 177.300 -0.022 0.000 1.216 138 P CA -0.069 62.973 63.100 -0.097 0.000 0.771 138 P CB 0.851 32.456 31.700 -0.158 0.000 0.864 139 V N -1.682 118.246 119.914 0.023 0.000 2.960 139 V HA 0.716 4.835 4.120 -0.001 0.000 0.315 139 V C 0.496 176.601 176.094 0.018 0.000 1.087 139 V CA -1.304 61.004 62.300 0.013 0.000 0.982 139 V CB 0.520 32.350 31.823 0.012 0.000 1.039 139 V HN 0.602 nan 8.190 nan 0.000 0.437 140 N N 0.313 119.019 118.700 0.010 0.000 2.293 140 N HA 0.421 5.160 4.740 -0.001 0.000 0.253 140 N C 1.449 176.967 175.510 0.013 0.000 1.248 140 N CA 1.227 54.283 53.050 0.010 0.000 0.845 140 N CB 0.045 38.535 38.487 0.006 0.000 1.073 140 N HN 2.504 nan 8.380 nan 0.000 0.464 141 G N 0.308 109.117 108.800 0.015 0.000 2.475 141 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.209 141 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.209 141 G C 0.093 175.005 174.900 0.021 0.000 1.127 141 G CA 0.280 45.389 45.100 0.015 0.000 0.681 141 G HN 0.924 nan 8.290 nan 0.000 0.517 142 D N 1.137 121.558 120.400 0.034 0.000 2.563 142 D HA 0.334 4.973 4.640 -0.001 0.000 0.229 142 D C 0.672 177.006 176.300 0.057 0.000 1.159 142 D CA 0.689 54.724 54.000 0.058 0.000 0.869 142 D CB 0.531 41.405 40.800 0.123 0.000 1.203 142 D HN 0.471 nan 8.370 nan 0.000 0.478 143 I N 1.286 121.889 120.570 0.054 0.000 2.412 143 I HA 0.183 4.352 4.170 -0.001 0.000 0.296 143 I C -0.367 175.794 176.117 0.073 0.000 0.987 143 I CA -0.832 60.492 61.300 0.041 0.000 1.180 143 I CB 1.771 39.780 38.000 0.014 0.000 1.340 143 I HN -0.040 nan 8.210 nan 0.000 0.455 144 V N 7.079 127.025 119.914 0.052 0.000 2.334 144 V HA 0.316 4.436 4.120 -0.001 0.000 0.281 144 V C 0.342 176.443 176.094 0.012 0.000 1.016 144 V CA -0.722 61.612 62.300 0.057 0.000 0.832 144 V CB 0.993 32.829 31.823 0.022 0.000 0.999 144 V HN 0.398 nan 8.190 nan 0.000 0.439 145 I N 4.173 124.743 120.570 0.000 0.000 2.754 145 I HA 0.236 4.405 4.170 -0.001 0.000 0.285 145 I C 0.659 176.747 176.117 -0.048 0.000 1.166 145 I CA 0.360 61.637 61.300 -0.039 0.000 1.417 145 I CB 0.319 38.274 38.000 -0.074 0.000 1.382 145 I HN 0.682 nan 8.210 nan 0.000 0.588 146 E N 2.185 122.348 120.200 -0.063 0.000 2.256 146 E HA 0.567 4.916 4.350 -0.001 0.000 0.267 146 E C 0.430 176.978 176.600 -0.087 0.000 0.892 146 E CA -0.206 56.150 56.400 -0.072 0.000 0.775 146 E CB 2.039 31.699 29.700 -0.067 0.000 1.207 146 E HN 0.819 nan 8.360 nan 0.000 0.420 147 G N 2.515 111.254 108.800 -0.102 0.000 2.238 147 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 147 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 147 G C 0.291 175.105 174.900 -0.142 0.000 0.996 147 G CA -0.198 44.837 45.100 -0.108 0.000 0.632 147 G HN 0.400 nan 8.290 nan 0.000 0.503 148 K N 1.021 121.326 120.400 -0.158 0.000 2.437 148 K HA 0.193 4.512 4.320 -0.001 0.000 0.277 148 K C 1.221 177.643 176.600 -0.297 0.000 1.073 148 K CA 0.178 56.355 56.287 -0.184 0.000 1.105 148 K CB 0.193 32.590 32.500 -0.172 0.000 0.881 148 K HN 0.194 nan 8.250 nan 0.000 0.475 149 R N 2.383 122.744 120.500 -0.231 0.000 2.412 149 R HA 0.123 4.462 4.340 -0.001 0.000 0.212 149 R C 0.893 177.180 176.300 -0.022 0.000 0.878 149 R CA 0.297 56.242 56.100 -0.258 0.000 1.022 149 R CB 0.647 30.883 30.300 -0.107 0.000 1.265 149 R HN 0.716 nan 8.270 nan 0.000 0.620 150 G N 0.238 109.026 108.800 -0.019 0.000 2.736 150 G HA2 0.354 4.313 3.960 -0.001 0.000 0.229 150 G HA3 0.354 4.313 3.960 -0.001 0.000 0.229 150 G C 0.538 175.439 174.900 0.001 0.000 1.380 150 G CA -0.454 44.659 45.100 0.021 0.000 1.040 150 G HN -0.102 nan 8.290 nan 0.000 0.568 151 L N -0.504 120.726 121.223 0.012 0.000 2.269 151 L HA 0.214 4.553 4.340 -0.001 0.000 0.200 151 L C 0.868 177.745 176.870 0.011 0.000 1.069 151 L CA 0.461 55.309 54.840 0.014 0.000 0.804 151 L CB -1.146 40.926 42.059 0.023 0.000 0.987 151 L HN 0.375 nan 8.230 nan 0.000 0.468 152 D N 0.451 120.865 120.400 0.024 0.000 2.371 152 D HA 0.003 4.642 4.640 -0.001 0.000 0.256 152 D C 0.988 177.311 176.300 0.037 0.000 1.193 152 D CA 0.327 54.360 54.000 0.055 0.000 0.881 152 D CB 1.483 42.332 40.800 0.082 0.000 1.143 152 D HN 0.032 nan 8.370 nan 0.000 0.473 153 T N 3.487 118.039 114.554 -0.003 0.000 2.962 153 T HA -0.100 4.250 4.350 -0.001 0.000 0.270 153 T C 1.478 176.063 174.700 -0.191 0.000 1.088 153 T CA 0.802 62.818 62.100 -0.140 0.000 1.127 153 T CB -0.205 68.515 68.868 -0.247 0.000 0.883 153 T HN 0.428 nan 8.240 nan 0.000 0.493 154 F N 0.990 120.932 119.950 -0.013 0.000 2.615 154 F HA 0.324 4.851 4.527 -0.001 0.000 0.297 154 F C 2.381 178.191 175.800 0.016 0.000 1.124 154 F CA 0.138 58.144 58.000 0.010 0.000 1.451 154 F CB -0.206 38.815 39.000 0.036 0.000 1.103 154 F HN 0.120 nan 8.300 nan 0.000 0.569 155 A N -0.704 122.208 122.820 0.154 0.000 2.072 155 A HA 0.031 4.350 4.320 -0.001 0.000 0.216 155 A C 1.532 179.148 177.584 0.054 0.000 1.156 155 A CA 1.193 53.291 52.037 0.102 0.000 0.701 155 A CB -0.481 18.565 19.000 0.076 0.000 0.816 155 A HN 0.234 nan 8.150 nan 0.000 0.458 156 S N -1.129 114.582 115.700 0.018 0.000 3.025 156 S HA 0.357 4.826 4.470 -0.001 0.000 0.251 156 S C 0.055 174.631 174.600 -0.040 0.000 0.954 156 S CA 0.324 58.518 58.200 -0.011 0.000 1.092 156 S CB -0.694 62.489 63.200 -0.027 0.000 1.079 156 S HN 0.759 nan 8.310 nan 0.000 0.543 157 T N -0.691 113.842 114.554 -0.036 0.000 2.838 157 T HA 0.512 4.861 4.350 -0.001 0.000 0.292 157 T C -0.017 174.663 174.700 -0.035 0.000 1.113 157 T CA -0.489 61.574 62.100 -0.062 0.000 1.008 157 T CB 1.100 69.905 68.868 -0.105 0.000 1.259 157 T HN 0.056 nan 8.240 nan 0.000 0.520 158 N N 0.440 119.113 118.700 -0.046 0.000 2.362 158 N HA 0.065 4.804 4.740 -0.001 0.000 0.204 158 N C 1.319 176.848 175.510 0.032 0.000 1.166 158 N CA -0.238 52.806 53.050 -0.009 0.000 0.831 158 N CB -0.429 38.019 38.487 -0.065 0.000 1.008 158 N HN 0.474 nan 8.380 nan 0.000 0.472 159 L N 0.562 121.753 121.223 -0.052 0.000 2.012 159 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 159 L C 1.732 178.604 176.870 0.003 0.000 1.073 159 L CA 1.887 56.650 54.840 -0.128 0.000 0.748 159 L CB -0.868 40.944 42.059 -0.411 0.000 0.891 159 L HN 0.088 nan 8.230 nan 0.000 0.431 160 D N -1.117 119.371 120.400 0.146 0.000 2.084 160 D HA -0.280 4.359 4.640 -0.001 0.000 0.194 160 D C 2.143 178.613 176.300 0.282 0.000 0.990 160 D CA 1.509 55.715 54.000 0.344 0.000 0.826 160 D CB -0.344 40.711 40.800 0.424 0.000 0.971 160 D HN 0.407 nan 8.370 nan 0.000 0.453 161 F N 0.633 120.645 119.950 0.102 0.000 2.120 161 F HA -0.164 4.362 4.527 -0.001 0.000 0.300 161 F C 2.219 178.056 175.800 0.061 0.000 1.095 161 F CA 1.345 59.388 58.000 0.073 0.000 1.249 161 F CB -0.049 38.977 39.000 0.043 0.000 0.995 161 F HN -0.010 nan 8.300 nan 0.000 0.480 162 I N -0.432 120.325 120.570 0.313 0.000 2.333 162 I HA -0.262 3.907 4.170 -0.001 0.000 0.246 162 I C 2.248 178.419 176.117 0.090 0.000 1.106 162 I CA 0.827 62.246 61.300 0.197 0.000 1.411 162 I CB -0.424 37.659 38.000 0.138 0.000 1.082 162 I HN 0.149 nan 8.210 nan 0.000 0.420 163 L N 0.219 121.493 121.223 0.085 0.000 2.012 163 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 163 L C 2.793 179.752 176.870 0.148 0.000 1.073 163 L CA 1.303 56.198 54.840 0.092 0.000 0.748 163 L CB -0.598 41.493 42.059 0.053 0.000 0.891 163 L HN 0.214 nan 8.230 nan 0.000 0.431 164 R N -0.815 119.773 120.500 0.147 0.000 2.073 164 R HA -0.066 4.273 4.340 -0.001 0.000 0.229 164 R C 2.516 178.790 176.300 -0.042 0.000 1.120 164 R CA 1.357 57.497 56.100 0.067 0.000 0.967 164 R CB -0.994 29.317 30.300 0.019 0.000 0.862 164 R HN 0.244 nan 8.270 nan 0.000 0.436 165 S N 0.957 116.583 115.700 -0.124 0.000 2.382 165 S HA -0.086 4.383 4.470 -0.001 0.000 0.228 165 S C 1.468 176.039 174.600 -0.047 0.000 1.027 165 S CA 1.209 59.315 58.200 -0.156 0.000 0.991 165 S CB 0.081 63.146 63.200 -0.224 0.000 0.823 165 S HN 0.258 nan 8.310 nan 0.000 0.469 166 K N 0.051 120.450 120.400 -0.002 0.000 2.487 166 K HA 0.171 4.490 4.320 -0.001 0.000 0.192 166 K C 1.111 177.722 176.600 0.019 0.000 1.027 166 K CA 0.477 56.773 56.287 0.014 0.000 1.054 166 K CB -0.108 32.407 32.500 0.024 0.000 0.824 166 K HN 0.483 nan 8.250 nan 0.000 0.510 167 G N 1.408 110.221 108.800 0.022 0.000 2.160 167 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.251 167 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.251 167 G C 0.079 175.015 174.900 0.060 0.000 1.008 167 G CA -0.044 45.074 45.100 0.029 0.000 0.724 167 G HN 0.135 nan 8.290 nan 0.000 0.514 168 V N 1.284 121.256 119.914 0.097 0.000 2.488 168 V HA 0.443 4.563 4.120 -0.001 0.000 0.277 168 V C 0.989 177.228 176.094 0.241 0.000 1.046 168 V CA 0.691 63.065 62.300 0.123 0.000 0.986 168 V CB 1.567 33.442 31.823 0.086 0.000 0.989 168 V HN 0.542 nan 8.190 nan 0.000 0.475 169 D N 1.342 121.864 120.400 0.203 0.000 2.500 169 D HA 0.100 4.739 4.640 -0.001 0.000 0.217 169 D C 0.267 176.739 176.300 0.286 0.000 1.159 169 D CA -0.063 54.102 54.000 0.275 0.000 0.828 169 D CB 0.602 41.460 40.800 0.096 0.000 1.039 169 D HN 0.448 nan 8.370 nan 0.000 0.512 170 T N 1.446 116.113 114.554 0.189 0.000 2.879 170 T HA 0.565 4.914 4.350 -0.001 0.000 0.290 170 T C -0.331 174.403 174.700 0.057 0.000 0.993 170 T CA -0.774 61.402 62.100 0.127 0.000 0.975 170 T CB 1.554 70.467 68.868 0.075 0.000 0.981 170 T HN 0.243 nan 8.240 nan 0.000 0.439 171 I N 0.065 120.654 120.570 0.031 0.000 2.545 171 I HA 0.857 5.027 4.170 -0.001 0.000 0.292 171 I C -1.226 174.880 176.117 -0.017 0.000 1.040 171 I CA -1.271 60.006 61.300 -0.038 0.000 1.068 171 I CB 1.899 39.819 38.000 -0.133 0.000 1.251 171 I HN 0.231 nan 8.210 nan 0.000 0.424 172 V N 6.846 126.742 119.914 -0.031 0.000 2.384 172 V HA 0.469 4.588 4.120 -0.001 0.000 0.287 172 V C 0.075 176.151 176.094 -0.030 0.000 1.020 172 V CA -0.455 61.832 62.300 -0.021 0.000 0.850 172 V CB 1.520 33.334 31.823 -0.016 0.000 0.987 172 V HN 0.573 nan 8.190 nan 0.000 0.436 173 L N 4.590 125.798 121.223 -0.026 0.000 2.322 173 L HA 0.914 5.253 4.340 -0.001 0.000 0.281 173 L C 0.533 177.411 176.870 0.012 0.000 1.014 173 L CA -0.197 54.629 54.840 -0.024 0.000 0.815 173 L CB 1.865 43.886 42.059 -0.063 0.000 1.247 173 L HN 0.782 nan 8.230 nan 0.000 0.421 174 G N 0.616 109.454 108.800 0.062 0.000 2.694 174 G HA2 0.805 4.764 3.960 -0.001 0.000 0.290 174 G HA3 0.805 4.764 3.960 -0.001 0.000 0.290 174 G C -0.588 174.371 174.900 0.097 0.000 1.386 174 G CA -0.105 45.060 45.100 0.109 0.000 0.872 174 G HN 0.948 nan 8.290 nan 0.000 0.475 175 G N -1.393 107.290 108.800 -0.196 0.000 2.265 175 G HA2 0.367 4.326 3.960 -0.001 0.000 0.246 175 G HA3 0.367 4.326 3.960 -0.001 0.000 0.246 175 G C -1.330 173.127 174.900 -0.739 0.000 1.299 175 G CA -0.659 44.027 45.100 -0.690 0.000 1.117 175 G HN 0.943 nan 8.290 nan 0.000 0.485 176 F N 0.045 119.750 119.950 -0.408 0.000 2.561 176 F HA 0.779 5.305 4.527 -0.002 0.000 0.321 176 F C 0.514 176.131 175.800 -0.305 0.000 1.065 176 F CA -0.882 56.820 58.000 -0.495 0.000 0.934 176 F CB 2.019 40.377 39.000 -1.071 0.000 1.215 176 F HN 0.382 nan 8.300 nan 0.000 0.471 177 L N 1.345 122.538 121.223 -0.051 0.000 2.343 177 L HA 0.357 4.696 4.340 -0.001 0.000 0.275 177 L C 1.201 178.072 176.870 0.002 0.000 1.056 177 L CA -0.348 54.455 54.840 -0.061 0.000 0.804 177 L CB 1.361 43.415 42.059 -0.007 0.000 1.203 177 L HN 0.747 nan 8.230 nan 0.000 0.440 178 T N 0.252 114.819 114.554 0.021 0.000 2.653 178 T HA -0.186 4.163 4.350 -0.001 0.000 0.268 178 T C 1.307 176.087 174.700 0.132 0.000 1.035 178 T CA 2.165 64.320 62.100 0.092 0.000 1.154 178 T CB -0.288 68.596 68.868 0.027 0.000 0.862 178 T HN 0.787 nan 8.240 nan 0.000 0.441 179 N N -0.412 118.331 118.700 0.072 0.000 2.205 179 N HA 0.124 4.863 4.740 -0.001 0.000 0.201 179 N C 1.306 176.856 175.510 0.067 0.000 1.128 179 N CA -0.024 53.070 53.050 0.074 0.000 0.867 179 N CB -0.575 37.933 38.487 0.035 0.000 0.996 179 N HN 0.476 nan 8.380 nan 0.000 0.503 180 C N -0.224 119.113 119.300 0.061 0.000 3.263 180 C HA 0.302 4.762 4.460 -0.001 0.000 0.140 180 C C 2.492 177.506 174.990 0.041 0.000 2.476 180 C CA 0.428 59.478 59.018 0.052 0.000 1.038 180 C CB -0.225 27.555 27.740 0.067 0.000 1.641 180 C HN 0.514 nan 8.230 nan 0.000 0.640 181 C N 1.610 120.935 119.300 0.043 0.000 2.440 181 C HA 0.030 4.489 4.460 -0.001 0.000 0.278 181 C C 2.525 177.521 174.990 0.011 0.000 1.295 181 C CA 1.042 60.078 59.018 0.028 0.000 1.738 181 C CB -1.534 26.230 27.740 0.039 0.000 1.987 181 C HN 0.634 nan 8.230 nan 0.000 0.492 182 V N 1.093 121.013 119.914 0.011 0.000 2.237 182 V HA -0.226 3.894 4.120 -0.001 0.000 0.245 182 V C 2.590 178.654 176.094 -0.050 0.000 1.046 182 V CA 1.976 64.268 62.300 -0.013 0.000 1.007 182 V CB -0.832 31.002 31.823 0.018 0.000 0.638 182 V HN 0.538 nan 8.190 nan 0.000 0.445 183 E N 0.291 120.499 120.200 0.012 0.000 2.049 183 E HA -0.233 4.116 4.350 -0.001 0.000 0.198 183 E C 2.461 178.995 176.600 -0.111 0.000 1.007 183 E CA 1.925 58.307 56.400 -0.031 0.000 0.809 183 E CB -0.218 29.524 29.700 0.070 0.000 0.749 183 E HN 0.538 nan 8.360 nan 0.000 0.450 184 S N -0.168 115.498 115.700 -0.055 0.000 2.382 184 S HA -0.112 4.357 4.470 -0.001 0.000 0.228 184 S C 2.037 176.633 174.600 -0.005 0.000 1.027 184 S CA 1.370 59.539 58.200 -0.052 0.000 0.991 184 S CB -0.184 63.012 63.200 -0.007 0.000 0.823 184 S HN 0.286 nan 8.310 nan 0.000 0.469 185 T N 2.202 116.777 114.554 0.034 0.000 2.857 185 T HA 0.027 4.376 4.350 -0.001 0.000 0.266 185 T C 1.768 176.564 174.700 0.159 0.000 1.048 185 T CA 1.054 63.251 62.100 0.162 0.000 1.139 185 T CB -0.251 68.659 68.868 0.069 0.000 0.874 185 T HN 0.368 nan 8.240 nan 0.000 0.455 186 M N 1.017 120.609 119.600 -0.013 0.000 2.065 186 M HA -0.172 4.307 4.480 -0.001 0.000 0.259 186 M C 2.380 178.651 176.300 -0.048 0.000 1.069 186 M CA 1.766 57.026 55.300 -0.066 0.000 1.110 186 M CB -0.137 32.307 32.600 -0.261 0.000 1.328 186 M HN 0.058 nan 8.290 nan 0.000 0.405 187 R N -0.675 119.683 120.500 -0.238 0.000 2.083 187 R HA -0.126 4.213 4.340 -0.001 0.000 0.237 187 R C 2.084 178.329 176.300 -0.092 0.000 1.137 187 R CA 2.255 58.105 56.100 -0.418 0.000 0.951 187 R CB -0.726 29.155 30.300 -0.698 0.000 0.851 187 R HN 0.468 nan 8.270 nan 0.000 0.434 188 T N -0.457 114.039 114.554 -0.096 0.000 2.821 188 T HA -0.069 4.280 4.350 -0.001 0.000 0.267 188 T C 1.851 176.336 174.700 -0.359 0.000 1.046 188 T CA 1.296 63.290 62.100 -0.177 0.000 1.139 188 T CB -0.404 68.375 68.868 -0.148 0.000 0.871 188 T HN 0.533 nan 8.240 nan 0.000 0.454 189 G N 0.025 108.624 108.800 -0.335 0.000 2.442 189 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.219 189 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.219 189 G C 1.359 176.337 174.900 0.131 0.000 1.141 189 G CA 0.720 45.736 45.100 -0.140 0.000 0.763 189 G HN 0.536 nan 8.290 nan 0.000 0.554 190 Y N 1.414 121.739 120.300 0.042 0.000 2.163 190 Y HA -0.064 4.485 4.550 -0.001 0.000 0.288 190 Y C 2.811 178.733 175.900 0.037 0.000 1.136 190 Y CA 1.889 60.047 58.100 0.097 0.000 1.147 190 Y CB 0.055 38.663 38.460 0.246 0.000 0.987 190 Y HN 0.162 nan 8.280 nan 0.000 0.509 191 E N 0.418 120.659 120.200 0.069 0.000 2.118 191 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 191 E C 1.904 178.411 176.600 -0.154 0.000 0.992 191 E CA 1.300 57.679 56.400 -0.034 0.000 0.804 191 E CB -0.272 29.430 29.700 0.004 0.000 0.741 191 E HN 0.549 nan 8.360 nan 0.000 0.458 192 R N -0.530 119.857 120.500 -0.187 0.000 2.334 192 R HA 0.114 4.453 4.340 -0.001 0.000 0.220 192 R C 0.937 176.981 176.300 -0.427 0.000 0.917 192 R CA 0.499 56.441 56.100 -0.264 0.000 1.073 192 R CB 0.372 30.534 30.300 -0.231 0.000 1.056 192 R HN 0.206 nan 8.270 nan 0.000 0.506 193 G N 0.797 109.384 108.800 -0.355 0.000 2.136 193 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.242 193 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.242 193 G C -0.074 174.596 174.900 -0.383 0.000 0.989 193 G CA -0.319 44.554 45.100 -0.377 0.000 0.682 193 G HN 0.185 nan 8.290 nan 0.000 0.522 194 F N 0.139 120.033 119.950 -0.094 0.000 2.389 194 F HA 0.515 5.042 4.527 -0.001 0.000 0.337 194 F C 1.252 177.047 175.800 -0.009 0.000 1.112 194 F CA -0.731 57.253 58.000 -0.026 0.000 1.192 194 F CB 0.783 39.800 39.000 0.028 0.000 1.185 194 F HN 0.068 nan 8.300 nan 0.000 0.552 195 R N 2.396 123.021 120.500 0.208 0.000 2.309 195 R HA 0.364 4.703 4.340 -0.001 0.000 0.331 195 R C -1.533 174.866 176.300 0.164 0.000 1.116 195 R CA -0.195 55.993 56.100 0.148 0.000 0.970 195 R CB -0.064 30.295 30.300 0.097 0.000 1.024 195 R HN 0.518 nan 8.270 nan 0.000 0.472 196 V N 7.414 127.431 119.914 0.172 0.000 2.406 196 V HA 0.277 4.396 4.120 -0.001 0.000 0.272 196 V C 0.441 176.579 176.094 0.072 0.000 1.043 196 V CA -0.421 61.954 62.300 0.124 0.000 0.915 196 V CB 1.235 33.145 31.823 0.145 0.000 0.988 196 V HN 0.663 nan 8.190 nan 0.000 0.466 197 I N 4.678 125.270 120.570 0.036 0.000 2.404 197 I HA 0.452 4.621 4.170 -0.001 0.000 0.293 197 I C 0.308 176.417 176.117 -0.013 0.000 0.992 197 I CA -0.322 60.990 61.300 0.020 0.000 1.149 197 I CB 2.140 40.156 38.000 0.026 0.000 1.315 197 I HN 0.668 nan 8.210 nan 0.000 0.446 198 T N 4.365 118.907 114.554 -0.020 0.000 2.771 198 T HA 0.579 4.928 4.350 -0.001 0.000 0.281 198 T C -0.409 174.333 174.700 0.069 0.000 0.982 198 T CA -0.756 61.322 62.100 -0.037 0.000 0.978 198 T CB 1.210 69.940 68.868 -0.229 0.000 0.930 198 T HN 0.323 nan 8.240 nan 0.000 0.447 199 L N 4.442 125.708 121.223 0.071 0.000 2.363 199 L HA 0.233 4.572 4.340 -0.001 0.000 0.286 199 L C 2.042 178.982 176.870 0.118 0.000 1.106 199 L CA -0.532 54.356 54.840 0.080 0.000 0.859 199 L CB 0.535 42.630 42.059 0.059 0.000 1.223 199 L HN 1.040 nan 8.230 nan 0.000 0.446 200 T N -2.785 111.838 114.554 0.116 0.000 3.051 200 T HA -0.107 4.242 4.350 -0.001 0.000 0.269 200 T C 0.854 175.604 174.700 0.083 0.000 1.127 200 T CA 0.985 63.145 62.100 0.100 0.000 1.107 200 T CB -0.188 68.715 68.868 0.058 0.000 0.898 200 T HN 0.664 nan 8.240 nan 0.000 0.517 201 D N -0.870 119.576 120.400 0.076 0.000 2.535 201 D HA 0.161 4.800 4.640 -0.001 0.000 0.229 201 D C 0.273 176.604 176.300 0.051 0.000 1.238 201 D CA -0.584 53.455 54.000 0.066 0.000 0.824 201 D CB -0.861 39.963 40.800 0.040 0.000 1.045 201 D HN 0.449 nan 8.370 nan 0.000 0.500 202 C N 1.256 120.591 119.300 0.058 0.000 2.660 202 C HA 0.525 4.984 4.460 -0.001 0.000 0.265 202 C C 0.218 175.203 174.990 -0.008 0.000 1.573 202 C CA -0.676 58.373 59.018 0.052 0.000 1.751 202 C CB -0.832 26.961 27.740 0.088 0.000 3.033 202 C HN 0.325 nan 8.230 nan 0.000 0.511 203 V N -1.677 118.220 119.914 -0.028 0.000 3.007 203 V HA 1.058 5.177 4.120 -0.001 0.000 0.311 203 V C -0.487 175.533 176.094 -0.124 0.000 1.120 203 V CA -0.605 61.626 62.300 -0.114 0.000 0.980 203 V CB 1.627 33.484 31.823 0.057 0.000 1.033 203 V HN 0.319 nan 8.190 nan 0.000 0.429 204 A N 1.539 124.162 122.820 -0.328 0.000 2.587 204 A HA 1.108 5.427 4.320 -0.001 0.000 0.293 204 A C -0.404 177.123 177.584 -0.095 0.000 1.087 204 A CA -0.244 51.640 52.037 -0.255 0.000 0.692 204 A CB 1.701 20.498 19.000 -0.338 0.000 1.291 204 A HN 2.636 nan 8.150 nan 0.000 0.407 205 A N -0.669 122.140 122.820 -0.019 0.000 2.583 205 A HA 0.758 5.078 4.320 -0.001 0.000 0.289 205 A C 0.696 178.296 177.584 0.027 0.000 1.151 205 A CA 0.397 52.455 52.037 0.035 0.000 0.695 205 A CB 0.323 19.379 19.000 0.094 0.000 1.290 205 A HN 1.940 nan 8.150 nan 0.000 0.419 206 T N -1.826 112.756 114.554 0.047 0.000 3.148 206 T HA 0.336 4.685 4.350 -0.001 0.000 0.253 206 T C 0.573 175.285 174.700 0.021 0.000 1.134 206 T CA 0.995 63.123 62.100 0.048 0.000 1.051 206 T CB -0.625 68.288 68.868 0.074 0.000 0.959 206 T HN 1.996 nan 8.240 nan 0.000 0.525 207 S N -0.771 114.936 115.700 0.013 0.000 2.535 207 S HA 0.398 4.868 4.470 -0.001 0.000 0.272 207 S C 0.347 174.944 174.600 -0.006 0.000 1.149 207 S CA -0.676 57.521 58.200 -0.005 0.000 0.888 207 S CB 1.987 65.188 63.200 0.002 0.000 1.110 207 S HN -0.009 nan 8.310 nan 0.000 0.463 208 Q N 1.940 121.714 119.800 -0.044 0.000 2.096 208 Q HA -0.028 4.311 4.340 -0.001 0.000 0.204 208 Q C 2.250 178.241 176.000 -0.014 0.000 0.982 208 Q CA 3.173 58.941 55.803 -0.057 0.000 0.850 208 Q CB -0.875 27.786 28.738 -0.129 0.000 0.901 208 Q HN 1.001 nan 8.270 nan 0.000 0.422 209 E N 0.745 120.927 120.200 -0.030 0.000 2.023 209 E HA -0.268 4.081 4.350 -0.001 0.000 0.196 209 E C 1.833 178.411 176.600 -0.037 0.000 1.003 209 E CA 1.620 57.998 56.400 -0.035 0.000 0.809 209 E CB -0.993 28.694 29.700 -0.022 0.000 0.755 209 E HN 0.716 nan 8.360 nan 0.000 0.449 210 E N -0.968 119.227 120.200 -0.009 0.000 2.097 210 E HA -0.246 4.103 4.350 -0.001 0.000 0.196 210 E C 2.165 178.737 176.600 -0.047 0.000 1.000 210 E CA 1.518 57.912 56.400 -0.011 0.000 0.804 210 E CB -0.283 29.427 29.700 0.018 0.000 0.740 210 E HN 0.790 nan 8.360 nan 0.000 0.454 211 H N 0.829 119.828 119.070 -0.118 0.000 2.253 211 H HA -0.111 4.444 4.556 -0.001 0.000 0.296 211 H C 1.905 177.090 175.328 -0.238 0.000 1.074 211 H CA 2.240 58.192 56.048 -0.161 0.000 1.263 211 H CB -0.053 29.633 29.762 -0.126 0.000 1.363 211 H HN 0.025 nan 8.280 nan 0.000 0.489 212 N N 0.511 119.110 118.700 -0.169 0.000 2.036 212 N HA -0.171 4.568 4.740 -0.001 0.000 0.195 212 N C 1.641 176.904 175.510 -0.412 0.000 1.037 212 N CA 1.439 54.335 53.050 -0.257 0.000 0.855 212 N CB -0.588 37.815 38.487 -0.140 0.000 1.033 212 N HN 0.447 nan 8.380 nan 0.000 0.423 213 N N 0.899 119.366 118.700 -0.389 0.000 2.104 213 N HA -0.096 4.643 4.740 -0.001 0.000 0.190 213 N C 1.616 176.823 175.510 -0.504 0.000 1.024 213 N CA 1.335 54.033 53.050 -0.586 0.000 0.853 213 N CB -0.561 37.754 38.487 -0.286 0.000 1.008 213 N HN 0.289 nan 8.380 nan 0.000 0.424 214 A N 0.993 123.597 122.820 -0.360 0.000 1.877 214 A HA -0.047 4.273 4.320 -0.001 0.000 0.216 214 A C 2.326 179.520 177.584 -0.651 0.000 1.186 214 A CA 0.975 52.808 52.037 -0.340 0.000 0.620 214 A CB -0.693 18.125 19.000 -0.304 0.000 0.822 214 A HN 0.232 nan 8.150 nan 0.000 0.443 215 I N -0.571 119.461 120.570 -0.896 0.000 2.394 215 I HA -0.175 3.994 4.170 -0.001 0.000 0.251 215 I C 2.503 178.355 176.117 -0.442 0.000 1.136 215 I CA 1.277 61.987 61.300 -0.983 0.000 1.425 215 I CB -0.018 37.516 38.000 -0.778 0.000 1.079 215 I HN 0.228 nan 8.210 nan 0.000 0.425 216 S N -0.887 114.577 115.700 -0.393 0.000 2.427 216 S HA 0.002 4.471 4.470 -0.001 0.000 0.224 216 S C 1.706 176.267 174.600 -0.065 0.000 1.047 216 S CA 0.634 58.679 58.200 -0.258 0.000 0.953 216 S CB 0.002 62.960 63.200 -0.404 0.000 0.824 216 S HN 0.292 nan 8.310 nan 0.000 0.502 217 Y N 1.609 121.879 120.300 -0.050 0.000 2.301 217 Y HA 0.221 4.770 4.550 -0.001 0.000 0.295 217 Y C 2.005 177.931 175.900 0.044 0.000 1.126 217 Y CA 0.011 58.106 58.100 -0.007 0.000 1.154 217 Y CB -0.723 37.735 38.460 -0.004 0.000 1.075 217 Y HN 0.148 nan 8.280 nan 0.000 0.534 218 D N -0.967 119.576 120.400 0.239 0.000 2.262 218 D HA -0.004 4.635 4.640 -0.001 0.000 0.212 218 D C 2.087 178.652 176.300 0.441 0.000 0.964 218 D CA 0.724 54.924 54.000 0.334 0.000 0.875 218 D CB -0.554 40.451 40.800 0.341 0.000 0.996 218 D HN 0.228 nan 8.370 nan 0.000 0.497 219 F N 0.853 120.851 119.950 0.081 0.000 2.186 219 F HA -0.053 4.473 4.527 -0.001 0.000 0.299 219 F C -0.547 175.276 175.800 0.039 0.000 1.090 219 F CA 0.433 58.472 58.000 0.066 0.000 1.307 219 F CB -0.834 38.167 39.000 0.001 0.000 1.019 219 F HN 0.040 nan 8.300 nan 0.000 0.489 220 P HA -0.138 nan 4.420 nan 0.000 0.226 220 P C 1.379 178.637 177.300 -0.070 0.000 1.153 220 P CA 1.343 64.480 63.100 0.061 0.000 0.777 220 P CB -0.158 31.570 31.700 0.047 0.000 0.794 221 M N -2.865 116.653 119.600 -0.137 0.000 2.296 221 M HA -0.038 4.441 4.480 -0.001 0.000 0.265 221 M C 0.635 176.354 176.300 -0.969 0.000 1.064 221 M CA 1.716 56.696 55.300 -0.532 0.000 1.109 221 M CB -0.280 31.913 32.600 -0.679 0.000 1.396 221 M HN -0.064 nan 8.290 nan 0.000 0.430 222 F N -1.122 118.616 119.950 -0.354 0.000 2.798 222 F HA 0.207 4.733 4.527 -0.002 0.000 0.328 222 F C 0.737 176.415 175.800 -0.203 0.000 1.098 222 F CA -0.467 57.202 58.000 -0.552 0.000 1.172 222 F CB 0.555 39.359 39.000 -0.325 0.000 1.072 222 F HN -0.042 nan 8.300 nan 0.000 0.555 223 S N -1.134 114.580 115.700 0.024 0.000 2.643 223 S HA 0.646 5.115 4.470 -0.001 0.000 0.270 223 S C -1.210 173.426 174.600 0.060 0.000 1.166 223 S CA -0.892 57.346 58.200 0.063 0.000 0.815 223 S CB 1.652 64.834 63.200 -0.031 0.000 1.139 223 S HN -0.221 nan 8.310 nan 0.000 0.472 224 V N 2.197 122.150 119.914 0.065 0.000 2.339 224 V HA 0.428 4.547 4.120 -0.001 0.000 0.261 224 V C -2.530 173.601 176.094 0.061 0.000 1.058 224 V CA -1.585 60.750 62.300 0.059 0.000 0.897 224 V CB 0.192 32.048 31.823 0.055 0.000 1.052 224 V HN 0.717 nan 8.190 nan 0.000 0.480 225 P HA 0.449 nan 4.420 nan 0.000 0.276 225 P C -0.530 176.817 177.300 0.077 0.000 1.235 225 P CA -0.012 63.157 63.100 0.114 0.000 0.772 225 P CB 0.669 32.461 31.700 0.153 0.000 0.871 226 M N 0.930 120.573 119.600 0.072 0.000 2.618 226 M HA 0.408 4.887 4.480 -0.001 0.000 0.281 226 M C 0.109 176.438 176.300 0.048 0.000 1.267 226 M CA -0.730 54.600 55.300 0.050 0.000 0.845 226 M CB 2.537 35.160 32.600 0.038 0.000 1.732 226 M HN 0.194 nan 8.290 nan 0.000 0.461 227 T N -1.910 112.665 114.554 0.035 0.000 2.913 227 T HA 0.283 4.632 4.350 -0.001 0.000 0.287 227 T C 1.134 175.850 174.700 0.026 0.000 1.008 227 T CA -0.197 61.922 62.100 0.031 0.000 1.067 227 T CB 1.156 70.038 68.868 0.022 0.000 0.996 227 T HN 0.817 nan 8.240 nan 0.000 0.513 228 S N 1.876 117.590 115.700 0.024 0.000 2.380 228 S HA -0.225 4.244 4.470 -0.001 0.000 0.229 228 S C 2.393 177.000 174.600 0.012 0.000 1.043 228 S CA 1.026 59.236 58.200 0.017 0.000 1.038 228 S CB -1.352 61.858 63.200 0.016 0.000 0.872 228 S HN 1.089 nan 8.310 nan 0.000 0.456 229 A N 2.580 125.407 122.820 0.011 0.000 1.883 229 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 229 A C 2.013 179.603 177.584 0.009 0.000 1.186 229 A CA 1.832 53.874 52.037 0.009 0.000 0.624 229 A CB -0.967 18.037 19.000 0.007 0.000 0.822 229 A HN 0.532 nan 8.150 nan 0.000 0.444 230 D N -0.473 119.934 120.400 0.013 0.000 2.117 230 D HA -0.081 4.558 4.640 -0.001 0.000 0.198 230 D C 2.020 178.327 176.300 0.012 0.000 0.982 230 D CA 1.416 55.424 54.000 0.013 0.000 0.828 230 D CB -0.371 40.440 40.800 0.018 0.000 0.967 230 D HN 0.237 nan 8.370 nan 0.000 0.464 231 V N 0.939 120.860 119.914 0.013 0.000 2.591 231 V HA -0.118 4.002 4.120 -0.001 0.000 0.249 231 V C 2.440 178.538 176.094 0.005 0.000 1.053 231 V CA 0.695 63.001 62.300 0.010 0.000 1.068 231 V CB -0.137 31.692 31.823 0.010 0.000 0.689 231 V HN 0.140 nan 8.190 nan 0.000 0.462 232 I N 0.566 121.139 120.570 0.004 0.000 2.202 232 I HA -0.215 3.954 4.170 -0.001 0.000 0.242 232 I C 2.677 178.795 176.117 0.002 0.000 1.091 232 I CA 1.454 62.755 61.300 0.001 0.000 1.368 232 I CB -0.532 37.469 38.000 0.001 0.000 1.058 232 I HN 0.277 nan 8.210 nan 0.000 0.410 233 A N 0.598 123.420 122.820 0.004 0.000 1.986 233 A HA -0.220 4.099 4.320 -0.001 0.000 0.220 233 A C 2.422 180.009 177.584 0.005 0.000 1.171 233 A CA 2.102 54.142 52.037 0.005 0.000 0.640 233 A CB -0.741 18.262 19.000 0.006 0.000 0.811 233 A HN 0.472 nan 8.150 nan 0.000 0.451 234 A N -0.988 121.835 122.820 0.006 0.000 2.021 234 A HA 0.269 4.588 4.320 -0.001 0.000 0.216 234 A C 1.994 179.581 177.584 0.005 0.000 1.163 234 A CA 0.838 52.879 52.037 0.007 0.000 0.676 234 A CB -0.350 18.655 19.000 0.009 0.000 0.818 234 A HN 0.434 nan 8.150 nan 0.000 0.453 235 L N -0.128 121.097 121.223 0.003 0.000 2.291 235 L HA -0.017 4.322 4.340 -0.001 0.000 0.214 235 L C 1.424 178.294 176.870 0.000 0.000 1.120 235 L CA 0.906 55.746 54.840 0.000 0.000 0.799 235 L CB -0.136 41.921 42.059 -0.003 0.000 0.925 235 L HN 0.678 nan 8.230 nan 0.000 0.446 236 E N 0.000 120.201 120.200 0.001 0.000 2.725 236 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 236 E CA 0.000 56.401 56.400 0.001 0.000 0.976 236 E CB 0.000 29.700 29.700 0.000 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440