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 1quq_1_A DATA FIRST_RESID 45 DATA SEQUENCE HIVPCTISQL LSATLVDEVF RIGNVEISQV TIVGIIRHAE KAPTNIVYKI DATA SEQUENCE DDMTAAPMDV RQWVDTXXXX XXNTVVPPET YVKVAGHLRS FQNKKSLVAF DATA SEQUENCE KIMPLEDMNE FTTHILEVIN AHMVLSK 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 45 H HA 0.000 nan 4.556 nan 0.000 0.296 45 H C 0.000 175.359 175.328 0.052 0.000 0.993 45 H CA 0.000 56.069 56.048 0.034 0.000 1.023 45 H CB 0.000 29.775 29.762 0.022 0.000 1.292 46 I N 2.209 122.818 120.570 0.064 0.000 2.312 46 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 46 I C -0.366 175.786 176.117 0.059 0.000 1.031 46 I CA -0.538 60.814 61.300 0.087 0.000 1.293 46 I CB 0.982 39.060 38.000 0.129 0.000 1.403 46 I HN 0.531 nan 8.210 nan 0.000 0.484 47 V N 9.458 129.406 119.914 0.057 0.000 2.394 47 V HA 0.310 4.430 4.120 -0.000 0.000 0.282 47 V C -2.250 173.897 176.094 0.088 0.000 1.031 47 V CA -1.853 60.462 62.300 0.025 0.000 0.881 47 V CB 1.265 33.080 31.823 -0.014 0.000 0.982 47 V HN 0.593 nan 8.190 nan 0.000 0.451 48 P HA 0.397 nan 4.420 nan 0.000 0.276 48 P C -0.715 176.684 177.300 0.165 0.000 1.235 48 P CA -0.034 63.108 63.100 0.070 0.000 0.772 48 P CB 0.600 32.204 31.700 -0.161 0.000 0.871 49 C N 1.223 120.644 119.300 0.201 0.000 3.285 49 C HA 0.751 5.211 4.460 -0.000 0.000 0.320 49 C C 0.033 175.116 174.990 0.155 0.000 1.411 49 C CA -0.253 58.854 59.018 0.149 0.000 1.429 49 C CB 2.034 29.854 27.740 0.134 0.000 1.812 49 C HN 0.604 nan 8.230 nan 0.000 0.454 50 T N -1.622 112.953 114.554 0.035 0.000 2.918 50 T HA 0.583 4.933 4.350 -0.000 0.000 0.286 50 T C 0.742 175.454 174.700 0.019 0.000 1.026 50 T CA -0.541 61.585 62.100 0.043 0.000 1.031 50 T CB 0.686 69.551 68.868 -0.005 0.000 1.046 50 T HN 0.487 nan 8.240 nan 0.000 0.479 51 I N 1.707 122.290 120.570 0.022 0.000 2.454 51 I HA -0.180 3.990 4.170 -0.000 0.000 0.254 51 I C 2.819 178.935 176.117 -0.000 0.000 1.156 51 I CA 1.540 62.843 61.300 0.005 0.000 1.433 51 I CB -0.342 37.659 38.000 0.002 0.000 1.082 51 I HN 0.887 nan 8.210 nan 0.000 0.432 52 S N 0.103 115.802 115.700 -0.002 0.000 2.402 52 S HA -0.223 4.247 4.470 -0.000 0.000 0.229 52 S C 1.912 176.504 174.600 -0.013 0.000 1.021 52 S CA 0.857 59.054 58.200 -0.006 0.000 0.974 52 S CB -0.355 62.840 63.200 -0.008 0.000 0.800 52 S HN 0.494 nan 8.310 nan 0.000 0.484 53 Q N 0.821 120.602 119.800 -0.032 0.000 2.049 53 Q HA 0.129 4.469 4.340 -0.000 0.000 0.198 53 Q C 2.299 178.299 176.000 -0.001 0.000 0.971 53 Q CA 1.467 57.246 55.803 -0.040 0.000 0.833 53 Q CB -0.391 28.279 28.738 -0.114 0.000 0.896 53 Q HN 0.534 nan 8.270 nan 0.000 0.434 54 L N 0.353 121.573 121.223 -0.004 0.000 1.989 54 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 54 L C 2.150 179.020 176.870 -0.001 0.000 1.071 54 L CA 1.110 55.942 54.840 -0.013 0.000 0.749 54 L CB -0.509 41.532 42.059 -0.030 0.000 0.890 54 L HN 0.306 nan 8.230 nan 0.000 0.431 55 L N -0.865 120.363 121.223 0.007 0.000 2.549 55 L HA -0.104 4.236 4.340 -0.000 0.000 0.229 55 L C 1.641 178.536 176.870 0.041 0.000 1.158 55 L CA 0.446 55.301 54.840 0.024 0.000 0.842 55 L CB -0.335 41.735 42.059 0.019 0.000 0.952 55 L HN 0.204 nan 8.230 nan 0.000 0.452 56 S N -0.652 115.072 115.700 0.039 0.000 2.554 56 S HA 0.319 4.789 4.470 -0.000 0.000 0.226 56 S C 0.799 175.443 174.600 0.073 0.000 0.980 56 S CA -0.300 57.929 58.200 0.048 0.000 0.939 56 S CB 0.435 63.653 63.200 0.030 0.000 0.832 56 S HN 0.307 nan 8.310 nan 0.000 0.486 57 A N 2.547 125.426 122.820 0.099 0.000 2.371 57 A HA 0.550 4.870 4.320 -0.000 0.000 0.257 57 A C 0.608 178.314 177.584 0.202 0.000 1.089 57 A CA -0.326 51.805 52.037 0.156 0.000 0.794 57 A CB 0.106 19.212 19.000 0.176 0.000 1.029 57 A HN 0.319 nan 8.150 nan 0.000 0.488 58 T N 0.258 114.919 114.554 0.178 0.000 2.794 58 T HA 0.519 4.869 4.350 -0.000 0.000 0.280 58 T C -0.503 174.249 174.700 0.087 0.000 0.987 58 T CA -0.585 61.588 62.100 0.121 0.000 0.993 58 T CB 1.033 69.941 68.868 0.067 0.000 0.939 58 T HN 0.486 nan 8.240 nan 0.000 0.449 59 L N 4.498 125.703 121.223 -0.030 0.000 2.268 59 L HA 0.380 4.720 4.340 -0.000 0.000 0.289 59 L C 0.613 177.395 176.870 -0.147 0.000 1.064 59 L CA -0.175 54.504 54.840 -0.268 0.000 0.824 59 L CB 0.648 42.430 42.059 -0.462 0.000 1.202 59 L HN 0.703 nan 8.230 nan 0.000 0.433 60 V N 4.474 124.324 119.914 -0.106 0.000 3.563 60 V HA 0.110 4.230 4.120 -0.000 0.000 0.299 60 V C 0.392 176.444 176.094 -0.069 0.000 1.290 60 V CA 1.290 63.553 62.300 -0.061 0.000 1.201 60 V CB -1.678 30.131 31.823 -0.025 0.000 1.045 60 V HN 1.053 nan 8.190 nan 0.000 0.425 61 D N -1.591 118.744 120.400 -0.107 0.000 1.790 61 D HA -0.106 4.534 4.640 -0.000 0.000 0.086 61 D C 1.137 177.360 176.300 -0.129 0.000 1.464 61 D CA 0.227 54.173 54.000 -0.090 0.000 0.623 61 D CB -0.319 40.445 40.800 -0.060 0.000 3.228 61 D HN 0.131 nan 8.370 nan 0.000 0.192 62 E N 0.378 120.485 120.200 -0.155 0.000 2.712 62 E HA 0.281 4.631 4.350 -0.000 0.000 0.221 62 E C -0.989 175.456 176.600 -0.258 0.000 0.943 62 E CA 0.023 56.312 56.400 -0.184 0.000 1.259 62 E CB 1.822 31.476 29.700 -0.077 0.000 1.167 62 E HN 0.144 nan 8.360 nan 0.000 0.569 63 V N 2.031 121.815 119.914 -0.217 0.000 2.472 63 V HA 0.408 4.528 4.120 -0.000 0.000 0.290 63 V C -0.503 175.491 176.094 -0.168 0.000 1.037 63 V CA -0.446 61.785 62.300 -0.116 0.000 0.908 63 V CB 1.034 32.848 31.823 -0.015 0.000 0.985 63 V HN 0.097 nan 8.190 nan 0.000 0.454 64 F N 4.316 124.296 119.950 0.050 0.000 2.421 64 F HA 0.669 5.196 4.527 -0.000 0.000 0.337 64 F C 0.585 176.415 175.800 0.050 0.000 1.105 64 F CA -0.732 57.300 58.000 0.054 0.000 1.049 64 F CB 1.184 40.225 39.000 0.069 0.000 1.139 64 F HN 0.225 nan 8.300 nan 0.000 0.479 65 R N 3.468 124.108 120.500 0.234 0.000 2.393 65 R HA 0.377 4.717 4.340 -0.000 0.000 0.315 65 R C -0.849 175.539 176.300 0.147 0.000 0.952 65 R CA -0.643 55.546 56.100 0.149 0.000 0.842 65 R CB 1.846 32.203 30.300 0.095 0.000 1.163 65 R HN 0.781 nan 8.270 nan 0.000 0.450 66 I N 3.051 123.702 120.570 0.134 0.000 2.227 66 I HA 0.103 4.273 4.170 -0.000 0.000 0.297 66 I C 1.060 177.246 176.117 0.115 0.000 1.173 66 I CA 1.056 62.435 61.300 0.132 0.000 1.356 66 I CB -0.130 37.969 38.000 0.165 0.000 1.485 66 I HN 0.998 nan 8.210 nan 0.000 0.604 67 G N 5.457 114.311 108.800 0.091 0.000 2.550 67 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.233 67 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.233 67 G C 0.525 175.462 174.900 0.062 0.000 1.170 67 G CA 0.817 45.960 45.100 0.071 0.000 0.693 67 G HN 0.764 nan 8.290 nan 0.000 0.512 68 N N -1.978 116.762 118.700 0.067 0.000 1.863 68 N HA 0.244 4.984 4.740 -0.000 0.000 0.241 68 N C 0.009 175.549 175.510 0.049 0.000 1.395 68 N CA 0.916 53.997 53.050 0.051 0.000 0.765 68 N CB 0.246 38.759 38.487 0.042 0.000 1.120 68 N HN 1.540 nan 8.380 nan 0.000 0.510 69 V N -0.050 119.899 119.914 0.058 0.000 2.495 69 V HA 0.661 4.781 4.120 -0.000 0.000 0.298 69 V C 0.238 176.371 176.094 0.064 0.000 1.031 69 V CA -1.140 61.188 62.300 0.047 0.000 0.871 69 V CB 1.640 33.477 31.823 0.023 0.000 0.988 69 V HN 0.251 nan 8.190 nan 0.000 0.432 70 E N 5.262 125.499 120.200 0.060 0.000 2.437 70 E HA 0.334 4.684 4.350 -0.000 0.000 0.263 70 E C -0.641 176.010 176.600 0.085 0.000 1.030 70 E CA -0.067 56.383 56.400 0.083 0.000 0.934 70 E CB 1.934 31.674 29.700 0.068 0.000 0.943 70 E HN 0.918 nan 8.360 nan 0.000 0.444 71 I N 0.131 120.775 120.570 0.124 0.000 2.882 71 I HA 0.139 4.309 4.170 -0.000 0.000 0.298 71 I C -0.560 175.643 176.117 0.143 0.000 1.462 71 I CA -0.162 61.203 61.300 0.110 0.000 1.000 71 I CB 1.987 40.045 38.000 0.096 0.000 1.340 71 I HN 0.591 nan 8.210 nan 0.000 0.462 72 S N 2.544 118.315 115.700 0.119 0.000 3.916 72 S HA 0.184 4.654 4.470 -0.000 0.000 0.231 72 S C -0.238 174.450 174.600 0.146 0.000 1.161 72 S CA 0.014 58.298 58.200 0.140 0.000 0.938 72 S CB 0.244 63.530 63.200 0.144 0.000 1.170 72 S HN 0.678 nan 8.310 nan 0.000 0.508 73 Q N 2.457 122.343 119.800 0.142 0.000 2.314 73 Q HA 0.502 4.842 4.340 -0.000 0.000 0.257 73 Q C -0.766 175.319 176.000 0.142 0.000 0.975 73 Q CA -0.271 55.640 55.803 0.181 0.000 0.933 73 Q CB 0.987 29.837 28.738 0.186 0.000 1.195 73 Q HN 0.405 nan 8.270 nan 0.000 0.426 74 V N 0.244 120.238 119.914 0.133 0.000 3.102 74 V HA 0.799 4.919 4.120 -0.000 0.000 0.312 74 V C -0.609 175.538 176.094 0.089 0.000 1.135 74 V CA -0.767 61.596 62.300 0.105 0.000 1.022 74 V CB 2.083 33.953 31.823 0.077 0.000 1.056 74 V HN 0.628 nan 8.190 nan 0.000 0.436 75 T N 2.690 117.316 114.554 0.118 0.000 2.876 75 T HA 0.813 5.163 4.350 -0.000 0.000 0.289 75 T C -0.798 173.993 174.700 0.151 0.000 1.014 75 T CA -0.369 61.796 62.100 0.108 0.000 0.986 75 T CB 1.022 69.989 68.868 0.165 0.000 1.021 75 T HN 1.248 nan 8.240 nan 0.000 0.458 76 I N 0.678 121.225 120.570 -0.038 0.000 2.894 76 I HA 0.867 5.037 4.170 -0.000 0.000 0.302 76 I C -1.601 174.309 176.117 -0.344 0.000 1.188 76 I CA -1.215 60.011 61.300 -0.122 0.000 1.014 76 I CB 2.342 40.324 38.000 -0.031 0.000 1.242 76 I HN 0.308 nan 8.210 nan 0.000 0.430 77 V N 3.249 122.931 119.914 -0.388 0.000 2.444 77 V HA 0.939 5.059 4.120 -0.000 0.000 0.294 77 V C 0.303 176.422 176.094 0.042 0.000 1.022 77 V CA 0.154 62.338 62.300 -0.195 0.000 0.850 77 V CB 1.208 32.909 31.823 -0.204 0.000 0.992 77 V HN 1.145 nan 8.190 nan 0.000 0.426 78 G N 4.455 113.277 108.800 0.037 0.000 2.606 78 G HA2 0.664 4.624 3.960 -0.000 0.000 0.300 78 G HA3 0.664 4.624 3.960 -0.000 0.000 0.300 78 G C -1.455 173.258 174.900 -0.312 0.000 1.360 78 G CA -0.758 44.324 45.100 -0.030 0.000 0.783 78 G HN 0.590 nan 8.290 nan 0.000 0.484 79 I N 0.427 120.666 120.570 -0.552 0.000 2.392 79 I HA 0.412 4.582 4.170 -0.000 0.000 0.295 79 I C -0.127 175.774 176.117 -0.360 0.000 0.985 79 I CA -0.750 60.133 61.300 -0.694 0.000 1.221 79 I CB 1.851 39.374 38.000 -0.796 0.000 1.366 79 I HN 0.200 nan 8.210 nan 0.000 0.467 80 I N 6.143 126.528 120.570 -0.309 0.000 2.452 80 I HA 0.139 4.309 4.170 -0.000 0.000 0.287 80 I C 1.341 177.380 176.117 -0.129 0.000 1.079 80 I CA -0.073 61.106 61.300 -0.202 0.000 1.387 80 I CB 0.606 38.474 38.000 -0.220 0.000 1.404 80 I HN 0.630 nan 8.210 nan 0.000 0.522 81 R N 3.543 124.008 120.500 -0.058 0.000 2.175 81 R HA 0.136 4.476 4.340 -0.000 0.000 0.202 81 R C 0.212 176.557 176.300 0.074 0.000 1.018 81 R CA 0.378 56.467 56.100 -0.018 0.000 1.029 81 R CB 0.080 30.372 30.300 -0.014 0.000 0.959 81 R HN 0.614 nan 8.270 nan 0.000 0.480 82 H N -0.983 118.079 119.070 -0.013 0.000 3.012 82 H HA 0.559 5.115 4.556 -0.000 0.000 0.367 82 H C -1.914 173.454 175.328 0.067 0.000 1.211 82 H CA -0.522 55.530 56.048 0.007 0.000 1.139 82 H CB 2.087 31.842 29.762 -0.012 0.000 1.838 82 H HN 0.116 nan 8.280 nan 0.000 0.550 83 A N 3.518 126.061 122.820 -0.462 0.000 2.375 83 A HA 0.426 4.746 4.320 -0.000 0.000 0.295 83 A C -1.193 176.106 177.584 -0.475 0.000 1.066 83 A CA -0.652 51.222 52.037 -0.271 0.000 0.722 83 A CB 1.230 20.205 19.000 -0.042 0.000 1.206 83 A HN 0.710 nan 8.150 nan 0.000 0.435 84 E N 2.401 122.403 120.200 -0.330 0.000 2.207 84 E HA 0.321 4.671 4.350 -0.000 0.000 0.250 84 E C -0.736 175.727 176.600 -0.228 0.000 0.890 84 E CA -0.726 55.550 56.400 -0.206 0.000 0.749 84 E CB 0.698 30.379 29.700 -0.033 0.000 1.193 84 E HN 0.433 nan 8.360 nan 0.000 0.423 85 K N 3.660 123.942 120.400 -0.197 0.000 2.237 85 K HA 0.252 4.572 4.320 -0.000 0.000 0.283 85 K C -0.654 175.876 176.600 -0.116 0.000 1.080 85 K CA 0.021 56.207 56.287 -0.170 0.000 0.965 85 K CB 0.191 32.614 32.500 -0.129 0.000 1.098 85 K HN 0.481 nan 8.250 nan 0.000 0.434 86 A N 6.048 128.794 122.820 -0.123 0.000 2.388 86 A HA 0.499 4.819 4.320 -0.000 0.000 0.280 86 A C -1.463 176.091 177.584 -0.050 0.000 1.377 86 A CA -1.019 50.971 52.037 -0.079 0.000 0.863 86 A CB -0.271 18.674 19.000 -0.091 0.000 1.416 86 A HN 0.699 nan 8.150 nan 0.000 0.517 87 P HA -0.147 nan 4.420 nan 0.000 0.199 87 P C 1.190 178.502 177.300 0.020 0.000 1.118 87 P CA 2.813 65.917 63.100 0.006 0.000 0.913 87 P CB -0.658 31.058 31.700 0.027 0.000 0.738 88 T N -3.770 110.826 114.554 0.069 0.000 3.113 88 T HA 0.045 4.395 4.350 -0.000 0.000 0.256 88 T C 0.716 175.493 174.700 0.128 0.000 1.131 88 T CA -0.173 61.996 62.100 0.116 0.000 1.074 88 T CB -1.165 67.809 68.868 0.177 0.000 0.944 88 T HN 0.506 nan 8.240 nan 0.000 0.516 89 N N -0.190 118.517 118.700 0.013 0.000 2.229 89 N HA 0.544 5.284 4.740 -0.000 0.000 0.298 89 N C -1.590 173.768 175.510 -0.254 0.000 1.114 89 N CA -1.255 51.687 53.050 -0.180 0.000 0.776 89 N CB 1.587 39.745 38.487 -0.549 0.000 1.501 89 N HN 0.059 nan 8.380 nan 0.000 0.474 90 I N 2.043 122.421 120.570 -0.319 0.000 2.336 90 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 90 I C -1.321 174.489 176.117 -0.512 0.000 0.991 90 I CA -0.942 60.104 61.300 -0.423 0.000 1.227 90 I CB 1.365 39.078 38.000 -0.478 0.000 1.366 90 I HN 0.474 nan 8.210 nan 0.000 0.466 91 V N 8.997 128.630 119.914 -0.469 0.000 2.417 91 V HA 0.436 4.556 4.120 -0.000 0.000 0.291 91 V C -0.748 175.165 176.094 -0.302 0.000 1.024 91 V CA -0.448 61.651 62.300 -0.336 0.000 0.861 91 V CB 1.042 32.738 31.823 -0.212 0.000 0.985 91 V HN 0.602 nan 8.190 nan 0.000 0.436 92 Y N 3.543 123.780 120.300 -0.105 0.000 2.509 92 Y HA 0.611 5.161 4.550 0.000 0.000 0.341 92 Y C 0.346 176.216 175.900 -0.049 0.000 1.038 92 Y CA -1.232 56.823 58.100 -0.076 0.000 1.089 92 Y CB 1.875 40.274 38.460 -0.102 0.000 1.241 92 Y HN 0.349 nan 8.280 nan 0.000 0.468 93 K N 3.951 124.447 120.400 0.159 0.000 2.389 93 K HA 0.460 4.780 4.320 -0.000 0.000 0.261 93 K C -1.021 175.591 176.600 0.020 0.000 1.014 93 K CA -0.095 56.233 56.287 0.070 0.000 0.920 93 K CB 1.050 33.590 32.500 0.067 0.000 1.149 93 K HN 0.613 nan 8.250 nan 0.000 0.444 94 I N 1.517 122.074 120.570 -0.021 0.000 2.412 94 I HA 0.206 4.376 4.170 -0.000 0.000 0.296 94 I C -0.290 175.785 176.117 -0.070 0.000 0.987 94 I CA -0.752 60.500 61.300 -0.080 0.000 1.180 94 I CB 1.701 39.635 38.000 -0.110 0.000 1.340 94 I HN 0.468 nan 8.210 nan 0.000 0.455 95 D N 3.965 124.306 120.400 -0.099 0.000 2.649 95 D HA 0.238 4.878 4.640 -0.000 0.000 0.249 95 D C -0.299 175.967 176.300 -0.056 0.000 1.112 95 D CA -0.520 53.438 54.000 -0.069 0.000 0.850 95 D CB 1.495 42.252 40.800 -0.072 0.000 1.399 95 D HN 0.569 nan 8.370 nan 0.000 0.503 96 D N 3.900 124.302 120.400 0.004 0.000 2.469 96 D HA 0.062 4.702 4.640 -0.000 0.000 0.215 96 D C 0.745 177.100 176.300 0.092 0.000 1.154 96 D CA -0.156 53.887 54.000 0.073 0.000 0.832 96 D CB 0.086 40.942 40.800 0.093 0.000 1.008 96 D HN 0.393 nan 8.370 nan 0.000 0.506 97 M N -0.414 119.215 119.600 0.049 0.000 2.966 97 M HA -0.216 4.264 4.480 -0.000 0.000 0.199 97 M C 1.382 177.705 176.300 0.039 0.000 0.610 97 M CA 1.685 57.013 55.300 0.048 0.000 0.760 97 M CB -2.730 29.916 32.600 0.077 0.000 2.724 97 M HN 0.383 nan 8.290 nan 0.000 0.289 98 T N -1.545 113.032 114.554 0.039 0.000 3.085 98 T HA 0.572 4.922 4.350 -0.000 0.000 0.263 98 T C 0.763 175.472 174.700 0.014 0.000 1.127 98 T CA 1.256 63.371 62.100 0.026 0.000 1.103 98 T CB 0.297 69.179 68.868 0.024 0.000 0.921 98 T HN 1.053 nan 8.240 nan 0.000 0.510 99 A N 0.381 123.208 122.820 0.011 0.000 2.809 99 A HA 0.811 5.131 4.320 -0.000 0.000 0.310 99 A C -0.704 176.881 177.584 0.002 0.000 1.138 99 A CA -0.614 51.427 52.037 0.006 0.000 0.610 99 A CB 0.095 19.098 19.000 0.005 0.000 1.432 99 A HN 0.795 nan 8.150 nan 0.000 0.597 100 A N 0.366 123.185 122.820 -0.001 0.000 2.386 100 A HA 0.646 4.966 4.320 -0.000 0.000 0.248 100 A C -2.361 175.218 177.584 -0.009 0.000 1.082 100 A CA -0.963 51.070 52.037 -0.006 0.000 0.789 100 A CB -0.952 18.044 19.000 -0.005 0.000 1.025 100 A HN 0.471 nan 8.150 nan 0.000 0.490 101 P HA 0.077 nan 4.420 nan 0.000 0.267 101 P C -0.276 177.017 177.300 -0.012 0.000 1.201 101 P CA 0.374 63.463 63.100 -0.018 0.000 0.775 101 P CB 0.316 32.005 31.700 -0.019 0.000 0.854 102 M N 1.752 121.343 119.600 -0.014 0.000 2.508 102 M HA 0.270 4.750 4.480 -0.000 0.000 0.327 102 M C -0.884 175.410 176.300 -0.009 0.000 1.160 102 M CA -0.793 54.500 55.300 -0.011 0.000 0.980 102 M CB 1.325 33.915 32.600 -0.017 0.000 1.693 102 M HN 0.146 nan 8.290 nan 0.000 0.452 103 D N 2.951 123.347 120.400 -0.007 0.000 2.339 103 D HA 0.286 4.926 4.640 -0.000 0.000 0.256 103 D C -0.949 175.334 176.300 -0.028 0.000 1.214 103 D CA 0.239 54.232 54.000 -0.012 0.000 0.877 103 D CB 0.908 41.698 40.800 -0.016 0.000 1.111 103 D HN 0.246 nan 8.370 nan 0.000 0.478 104 V N 4.161 124.065 119.914 -0.016 0.000 2.350 104 V HA 0.310 4.430 4.120 -0.000 0.000 0.285 104 V C 0.439 176.502 176.094 -0.051 0.000 1.014 104 V CA -0.804 61.476 62.300 -0.032 0.000 0.831 104 V CB 1.350 33.161 31.823 -0.021 0.000 1.000 104 V HN 0.329 nan 8.190 nan 0.000 0.433 105 R N 3.245 123.650 120.500 -0.159 0.000 2.457 105 R HA 0.594 4.934 4.340 -0.000 0.000 0.284 105 R C -0.477 175.617 176.300 -0.343 0.000 1.024 105 R CA -0.426 55.476 56.100 -0.329 0.000 1.025 105 R CB 1.120 31.133 30.300 -0.479 0.000 1.063 105 R HN 0.734 nan 8.270 nan 0.000 0.493 106 Q N 3.505 123.052 119.800 -0.421 0.000 2.337 106 Q HA 0.194 4.534 4.340 -0.000 0.000 0.260 106 Q C -1.771 174.056 176.000 -0.288 0.000 0.982 106 Q CA -0.470 55.182 55.803 -0.252 0.000 0.734 106 Q CB 0.862 29.561 28.738 -0.065 0.000 1.272 106 Q HN 0.573 nan 8.270 nan 0.000 0.461 107 W N 3.778 125.083 121.300 0.009 0.000 2.605 107 W HA 0.325 4.985 4.660 0.000 0.000 0.327 107 W C -0.130 176.397 176.519 0.012 0.000 1.332 107 W CA -0.466 56.883 57.345 0.006 0.000 1.403 107 W CB 0.642 30.114 29.460 0.020 0.000 1.452 107 W HN 0.308 nan 8.180 nan 0.000 0.503 108 V N 4.531 124.545 119.914 0.168 0.000 2.304 108 V HA 0.394 4.514 4.120 -0.000 0.000 0.278 108 V C 0.237 176.393 176.094 0.102 0.000 1.018 108 V CA -0.095 62.270 62.300 0.108 0.000 0.814 108 V CB -0.247 31.599 31.823 0.038 0.000 1.021 108 V HN 0.599 nan 8.190 nan 0.000 0.440 109 D N 4.093 124.555 120.400 0.103 0.000 2.384 109 D HA 0.574 5.214 4.640 -0.000 0.000 0.244 109 D C 0.914 177.243 176.300 0.049 0.000 1.251 109 D CA 0.391 54.436 54.000 0.075 0.000 0.961 109 D CB 0.248 41.086 40.800 0.062 0.000 1.116 109 D HN 1.346 nan 8.370 nan 0.000 0.484 118 T N -2.035 112.523 114.554 0.008 0.000 3.129 118 T HA 0.274 4.624 4.350 -0.000 0.000 0.251 118 T C 0.378 175.105 174.700 0.045 0.000 1.117 118 T CA -0.003 62.110 62.100 0.022 0.000 1.034 118 T CB -0.053 68.825 68.868 0.017 0.000 0.968 118 T HN -0.030 nan 8.240 nan 0.000 0.526 119 V N 2.691 122.624 119.914 0.031 0.000 2.406 119 V HA 0.335 4.455 4.120 -0.000 0.000 0.272 119 V C 0.363 176.535 176.094 0.129 0.000 1.043 119 V CA -1.101 61.245 62.300 0.078 0.000 0.915 119 V CB 1.175 32.982 31.823 -0.026 0.000 0.988 119 V HN 0.224 nan 8.190 nan 0.000 0.466 120 V N 8.297 128.353 119.914 0.237 0.000 2.555 120 V HA 0.180 4.300 4.120 -0.000 0.000 0.286 120 V C -1.895 174.235 176.094 0.061 0.000 1.044 120 V CA -1.296 61.038 62.300 0.056 0.000 1.026 120 V CB 1.005 32.750 31.823 -0.130 0.000 0.981 120 V HN 0.772 nan 8.190 nan 0.000 0.480 121 P HA 0.204 nan 4.420 nan 0.000 0.269 121 P C -2.595 174.678 177.300 -0.045 0.000 1.209 121 P CA -1.054 62.035 63.100 -0.018 0.000 0.776 121 P CB -0.101 31.582 31.700 -0.028 0.000 0.876 122 P HA 0.027 nan 4.420 nan 0.000 0.270 122 P C -0.047 177.203 177.300 -0.084 0.000 1.223 122 P CA 0.574 63.636 63.100 -0.064 0.000 0.785 122 P CB 0.154 31.825 31.700 -0.048 0.000 0.923 123 E N -2.543 117.585 120.200 -0.120 0.000 3.413 123 E HA -0.144 4.206 4.350 -0.000 0.000 0.300 123 E C -0.113 176.392 176.600 -0.158 0.000 0.891 123 E CA 1.223 57.537 56.400 -0.144 0.000 1.050 123 E CB -2.787 26.860 29.700 -0.088 0.000 1.534 123 E HN 0.666 nan 8.360 nan 0.000 0.436 124 T N -2.005 112.447 114.554 -0.169 0.000 2.795 124 T HA 0.568 4.918 4.350 -0.000 0.000 0.282 124 T C 0.116 174.697 174.700 -0.198 0.000 0.980 124 T CA -0.651 61.371 62.100 -0.131 0.000 1.012 124 T CB 1.148 69.957 68.868 -0.098 0.000 0.936 124 T HN 0.055 nan 8.240 nan 0.000 0.457 125 Y N 1.912 122.131 120.300 -0.135 0.000 2.425 125 Y HA 0.485 5.035 4.550 0.000 0.000 0.331 125 Y C 0.468 176.283 175.900 -0.142 0.000 1.157 125 Y CA 0.211 58.219 58.100 -0.154 0.000 1.372 125 Y CB 0.963 39.318 38.460 -0.175 0.000 1.253 125 Y HN 0.618 nan 8.280 nan 0.000 0.536 126 V N 4.199 124.112 119.914 -0.000 0.000 3.130 126 V HA 0.514 4.634 4.120 -0.000 0.000 0.310 126 V C -1.436 174.618 176.094 -0.067 0.000 1.158 126 V CA -1.035 61.220 62.300 -0.076 0.000 1.029 126 V CB 2.474 34.175 31.823 -0.203 0.000 1.057 126 V HN 0.613 nan 8.190 nan 0.000 0.436 127 K N 2.687 123.028 120.400 -0.099 0.000 2.358 127 K HA 0.710 5.030 4.320 -0.000 0.000 0.260 127 K C -1.602 174.901 176.600 -0.161 0.000 0.956 127 K CA -0.298 55.915 56.287 -0.123 0.000 0.834 127 K CB 1.493 33.942 32.500 -0.085 0.000 1.102 127 K HN 0.405 nan 8.250 nan 0.000 0.431 128 V N 2.748 122.554 119.914 -0.181 0.000 2.513 128 V HA 0.871 4.991 4.120 -0.000 0.000 0.299 128 V C -0.606 175.357 176.094 -0.219 0.000 1.035 128 V CA -0.874 61.302 62.300 -0.207 0.000 0.889 128 V CB 1.484 33.201 31.823 -0.177 0.000 0.988 128 V HN 0.882 nan 8.190 nan 0.000 0.440 129 A N 2.903 125.510 122.820 -0.355 0.000 2.375 129 A HA 0.985 5.305 4.320 -0.000 0.000 0.295 129 A C 0.025 177.265 177.584 -0.572 0.000 1.066 129 A CA 0.237 52.008 52.037 -0.442 0.000 0.722 129 A CB 1.635 20.254 19.000 -0.635 0.000 1.206 129 A HN 1.359 nan 8.150 nan 0.000 0.435 130 G N 1.327 110.044 108.800 -0.139 0.000 2.529 130 G HA2 0.625 4.585 3.960 -0.000 0.000 0.238 130 G HA3 0.625 4.585 3.960 -0.000 0.000 0.238 130 G C -1.116 173.895 174.900 0.185 0.000 1.207 130 G CA -0.035 45.096 45.100 0.052 0.000 0.928 130 G HN 1.441 nan 8.290 nan 0.000 0.495 131 H N -0.975 118.166 119.070 0.118 0.000 2.895 131 H HA 0.703 5.259 4.556 -0.000 0.000 0.373 131 H C -1.437 173.894 175.328 0.005 0.000 1.174 131 H CA -0.899 55.197 56.048 0.080 0.000 1.144 131 H CB 2.134 31.968 29.762 0.120 0.000 1.793 131 H HN 0.539 nan 8.280 nan 0.000 0.551 132 L N 1.759 122.995 121.223 0.022 0.000 2.416 132 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 132 L C 0.408 177.180 176.870 -0.163 0.000 1.161 132 L CA 0.340 55.034 54.840 -0.243 0.000 0.845 132 L CB 0.252 41.959 42.059 -0.585 0.000 1.119 132 L HN 0.744 nan 8.230 nan 0.000 0.464 133 R N 2.145 122.590 120.500 -0.092 0.000 2.867 133 R HA 0.756 5.096 4.340 -0.000 0.000 0.268 133 R C -1.517 174.956 176.300 0.289 0.000 1.014 133 R CA -0.637 55.588 56.100 0.208 0.000 0.946 133 R CB 1.962 32.394 30.300 0.220 0.000 1.208 133 R HN 0.676 nan 8.270 nan 0.000 0.477 134 S N 1.087 117.062 115.700 0.457 0.000 2.537 134 S HA 0.548 5.018 4.470 -0.000 0.000 0.270 134 S C -1.601 173.225 174.600 0.376 0.000 1.142 134 S CA -0.628 57.817 58.200 0.408 0.000 0.870 134 S CB 1.200 64.715 63.200 0.525 0.000 1.112 134 S HN 0.454 nan 8.310 nan 0.000 0.466 135 F N 2.545 122.578 119.950 0.138 0.000 3.114 135 F HA 0.554 5.081 4.527 -0.000 0.000 0.195 135 F C 0.023 175.870 175.800 0.078 0.000 1.540 135 F CA -0.551 57.508 58.000 0.099 0.000 0.910 135 F CB 0.047 39.098 39.000 0.086 0.000 1.972 135 F HN 0.621 nan 8.300 nan 0.000 0.385 136 Q N 2.455 121.744 119.800 -0.851 0.000 2.815 136 Q HA 0.142 4.482 4.340 -0.000 0.000 0.235 136 Q C -0.166 175.713 176.000 -0.201 0.000 1.354 136 Q CA 0.371 55.810 55.803 -0.605 0.000 0.953 136 Q CB -0.615 27.635 28.738 -0.814 0.000 1.613 136 Q HN 0.515 nan 8.270 nan 0.000 0.572 137 N N 0.437 119.098 118.700 -0.065 0.000 2.929 137 N HA -0.177 4.563 4.740 -0.000 0.000 0.234 137 N C -0.380 175.173 175.510 0.071 0.000 0.908 137 N CA 1.133 54.193 53.050 0.017 0.000 0.993 137 N CB -0.169 38.312 38.487 -0.009 0.000 1.075 137 N HN 0.341 nan 8.380 nan 0.000 0.603 138 K N 2.435 122.895 120.400 0.099 0.000 2.266 138 K HA 0.185 4.505 4.320 -0.000 0.000 0.274 138 K C -0.207 176.483 176.600 0.151 0.000 1.090 138 K CA -0.067 56.292 56.287 0.119 0.000 0.925 138 K CB 0.455 33.033 32.500 0.130 0.000 1.225 138 K HN 0.102 nan 8.250 nan 0.000 0.458 139 K N 1.552 122.025 120.400 0.122 0.000 2.295 139 K HA 0.091 4.411 4.320 -0.000 0.000 0.270 139 K C 0.403 177.035 176.600 0.052 0.000 1.011 139 K CA 0.040 56.388 56.287 0.101 0.000 0.953 139 K CB 0.756 33.290 32.500 0.056 0.000 0.956 139 K HN 0.686 nan 8.250 nan 0.000 0.477 140 S N 1.553 117.271 115.700 0.030 0.000 2.840 140 S HA 0.672 5.142 4.470 -0.000 0.000 0.307 140 S C -1.470 173.102 174.600 -0.047 0.000 1.180 140 S CA -1.005 57.195 58.200 -0.001 0.000 0.846 140 S CB 1.022 64.233 63.200 0.017 0.000 1.233 140 S HN 0.286 nan 8.310 nan 0.000 0.548 141 L N 1.032 122.214 121.223 -0.069 0.000 2.470 141 L HA 0.637 4.977 4.340 -0.000 0.000 0.268 141 L C -1.457 175.324 176.870 -0.148 0.000 0.964 141 L CA -0.484 54.288 54.840 -0.112 0.000 0.839 141 L CB 2.049 44.048 42.059 -0.098 0.000 1.276 141 L HN 0.699 nan 8.230 nan 0.000 0.403 142 V N 4.321 124.089 119.914 -0.243 0.000 2.348 142 V HA 0.758 4.878 4.120 -0.000 0.000 0.270 142 V C 0.355 176.317 176.094 -0.219 0.000 1.037 142 V CA -0.444 61.712 62.300 -0.240 0.000 0.872 142 V CB 1.105 32.727 31.823 -0.335 0.000 1.002 142 V HN 0.866 nan 8.190 nan 0.000 0.464 143 A N 4.711 127.460 122.820 -0.118 0.000 2.292 143 A HA 0.711 5.031 4.320 -0.000 0.000 0.319 143 A C 0.241 177.828 177.584 0.004 0.000 1.206 143 A CA -0.544 51.424 52.037 -0.114 0.000 0.835 143 A CB 0.534 19.439 19.000 -0.158 0.000 1.164 143 A HN 0.922 nan 8.150 nan 0.000 0.505 144 F N 1.011 120.985 119.950 0.041 0.000 2.754 144 F HA 0.438 4.965 4.527 -0.000 0.000 0.297 144 F C 0.493 176.322 175.800 0.047 0.000 1.122 144 F CA 0.002 58.043 58.000 0.068 0.000 1.400 144 F CB 0.100 39.154 39.000 0.089 0.000 1.117 144 F HN 0.438 nan 8.300 nan 0.000 0.587 145 K N 1.036 121.145 120.400 -0.485 0.000 2.523 145 K HA 0.606 4.926 4.320 -0.000 0.000 0.257 145 K C -1.840 174.592 176.600 -0.281 0.000 0.932 145 K CA -0.654 55.431 56.287 -0.337 0.000 0.812 145 K CB 2.164 34.386 32.500 -0.462 0.000 1.326 145 K HN 0.176 nan 8.250 nan 0.000 0.433 146 I N 4.665 125.136 120.570 -0.165 0.000 2.586 146 I HA 0.203 4.373 4.170 -0.000 0.000 0.281 146 I C -1.437 174.600 176.117 -0.133 0.000 1.145 146 I CA -0.623 60.573 61.300 -0.174 0.000 1.073 146 I CB 1.814 39.706 38.000 -0.181 0.000 1.238 146 I HN 0.629 nan 8.210 nan 0.000 0.461 147 M N 9.121 128.648 119.600 -0.122 0.000 2.190 147 M HA 0.574 5.054 4.480 -0.000 0.000 0.312 147 M C -2.726 173.531 176.300 -0.072 0.000 0.990 147 M CA -2.108 53.145 55.300 -0.079 0.000 0.927 147 M CB 1.971 34.541 32.600 -0.049 0.000 1.571 147 M HN -0.000 nan 8.290 nan 0.000 0.427 148 P HA 0.026 nan 4.420 nan 0.000 0.262 148 P C -0.952 176.337 177.300 -0.018 0.000 1.199 148 P CA -0.191 62.882 63.100 -0.045 0.000 0.763 148 P CB 0.161 31.838 31.700 -0.039 0.000 0.790 149 L N 4.487 125.711 121.223 0.002 0.000 2.534 149 L HA -0.045 4.295 4.340 -0.000 0.000 0.271 149 L C 1.637 178.511 176.870 0.006 0.000 1.178 149 L CA 0.964 55.810 54.840 0.011 0.000 0.907 149 L CB -0.160 41.916 42.059 0.028 0.000 1.164 149 L HN 0.367 nan 8.230 nan 0.000 0.482 150 E N 1.261 121.463 120.200 0.003 0.000 2.046 150 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 150 E C 0.064 176.664 176.600 0.001 0.000 0.982 150 E CA 1.001 57.402 56.400 0.002 0.000 0.800 150 E CB 0.130 29.832 29.700 0.004 0.000 0.756 150 E HN 0.570 nan 8.360 nan 0.000 0.449 151 D N -0.821 119.581 120.400 0.004 0.000 2.425 151 D HA 0.091 4.731 4.640 -0.000 0.000 0.240 151 D C 0.635 176.940 176.300 0.007 0.000 1.080 151 D CA -0.250 53.753 54.000 0.004 0.000 0.836 151 D CB 0.808 41.612 40.800 0.007 0.000 1.125 151 D HN -0.166 nan 8.370 nan 0.000 0.525 152 M N 2.728 122.326 119.600 -0.004 0.000 2.446 152 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 152 M C 1.057 177.412 176.300 0.092 0.000 1.066 152 M CA 0.849 56.152 55.300 0.004 0.000 1.087 152 M CB -0.976 31.588 32.600 -0.061 0.000 1.406 152 M HN 0.480 nan 8.290 nan 0.000 0.459 153 N N 0.232 118.959 118.700 0.045 0.000 2.364 153 N HA -0.183 4.557 4.740 -0.000 0.000 0.183 153 N C 1.571 177.085 175.510 0.008 0.000 1.022 153 N CA 0.719 53.781 53.050 0.021 0.000 0.883 153 N CB -0.057 38.433 38.487 0.004 0.000 0.965 153 N HN 0.458 nan 8.380 nan 0.000 0.438 154 E N -0.033 120.188 120.200 0.034 0.000 2.268 154 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 154 E C 1.425 178.063 176.600 0.062 0.000 0.995 154 E CA 0.551 56.975 56.400 0.039 0.000 0.836 154 E CB 0.034 29.759 29.700 0.041 0.000 0.763 154 E HN 0.457 nan 8.360 nan 0.000 0.491 155 F N 0.344 120.256 119.950 -0.065 0.000 2.187 155 F HA -0.038 4.489 4.527 -0.000 0.000 0.295 155 F C 2.022 177.810 175.800 -0.020 0.000 1.091 155 F CA 1.508 59.460 58.000 -0.081 0.000 1.308 155 F CB -0.648 38.202 39.000 -0.250 0.000 1.030 155 F HN -0.144 nan 8.300 nan 0.000 0.487 156 T N -0.212 113.971 114.554 -0.618 0.000 2.821 156 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 156 T C 1.846 176.370 174.700 -0.292 0.000 1.046 156 T CA 1.916 63.655 62.100 -0.603 0.000 1.139 156 T CB -0.619 68.061 68.868 -0.315 0.000 0.871 156 T HN 0.323 nan 8.240 nan 0.000 0.454 157 T N 0.841 115.304 114.554 -0.151 0.000 2.788 157 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 157 T C 1.753 176.427 174.700 -0.043 0.000 1.044 157 T CA 0.931 62.987 62.100 -0.072 0.000 1.139 157 T CB -0.381 68.474 68.868 -0.023 0.000 0.867 157 T HN 0.512 nan 8.240 nan 0.000 0.454 158 H N 0.635 119.635 119.070 -0.116 0.000 2.387 158 H HA 0.002 4.558 4.556 -0.000 0.000 0.299 158 H C 2.195 177.476 175.328 -0.079 0.000 1.090 158 H CA 1.150 57.159 56.048 -0.066 0.000 1.332 158 H CB -0.190 29.558 29.762 -0.024 0.000 1.386 158 H HN 0.355 nan 8.280 nan 0.000 0.516 159 I N 0.704 121.212 120.570 -0.103 0.000 2.179 159 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 159 I C 2.614 178.653 176.117 -0.129 0.000 1.088 159 I CA 0.816 62.039 61.300 -0.129 0.000 1.357 159 I CB -0.267 37.624 38.000 -0.180 0.000 1.051 159 I HN 0.228 nan 8.210 nan 0.000 0.409 160 L N 0.306 121.457 121.223 -0.120 0.000 2.012 160 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 160 L C 2.523 179.339 176.870 -0.090 0.000 1.073 160 L CA 1.826 56.612 54.840 -0.089 0.000 0.748 160 L CB -0.988 41.026 42.059 -0.074 0.000 0.891 160 L HN 0.346 nan 8.230 nan 0.000 0.431 161 E N -0.145 119.982 120.200 -0.122 0.000 2.077 161 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 161 E C 2.304 178.826 176.600 -0.130 0.000 0.989 161 E CA 1.119 57.443 56.400 -0.128 0.000 0.800 161 E CB -0.120 29.491 29.700 -0.149 0.000 0.746 161 E HN 0.257 nan 8.360 nan 0.000 0.452 162 V N 1.517 121.304 119.914 -0.212 0.000 2.287 162 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 162 V C 2.262 178.405 176.094 0.082 0.000 1.053 162 V CA 1.656 63.908 62.300 -0.080 0.000 1.027 162 V CB -0.362 31.361 31.823 -0.166 0.000 0.646 162 V HN 0.264 nan 8.190 nan 0.000 0.447 163 I N 0.112 120.676 120.570 -0.009 0.000 2.226 163 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 163 I C 2.168 178.306 176.117 0.034 0.000 1.100 163 I CA 1.411 62.720 61.300 0.014 0.000 1.374 163 I CB -0.355 37.631 38.000 -0.022 0.000 1.057 163 I HN 0.329 nan 8.210 nan 0.000 0.413 164 N N 0.527 119.229 118.700 0.005 0.000 2.461 164 N HA 0.058 4.798 4.740 -0.000 0.000 0.188 164 N C 1.399 176.901 175.510 -0.012 0.000 1.134 164 N CA 0.721 53.769 53.050 -0.004 0.000 0.878 164 N CB 0.489 38.965 38.487 -0.019 0.000 0.972 164 N HN 0.311 nan 8.380 nan 0.000 0.456 165 A N -0.786 122.032 122.820 -0.003 0.000 2.063 165 A HA 0.056 4.376 4.320 -0.000 0.000 0.211 165 A C 1.366 178.807 177.584 -0.238 0.000 1.177 165 A CA 0.451 52.426 52.037 -0.104 0.000 0.759 165 A CB -0.183 18.742 19.000 -0.125 0.000 0.857 165 A HN 0.329 nan 8.150 nan 0.000 0.468 166 H N -1.795 117.260 119.070 -0.026 0.000 2.551 166 H HA 0.174 4.730 4.556 -0.000 0.000 0.271 166 H C 1.627 176.949 175.328 -0.010 0.000 0.984 166 H CA 1.006 57.046 56.048 -0.013 0.000 1.164 166 H CB 0.437 30.191 29.762 -0.013 0.000 1.437 166 H HN 0.591 nan 8.280 nan 0.000 0.550 167 M N 0.987 120.617 119.600 0.050 0.000 2.384 167 M HA -0.054 4.426 4.480 -0.000 0.000 0.258 167 M C 2.179 178.480 176.300 0.001 0.000 1.130 167 M CA 1.034 56.350 55.300 0.027 0.000 1.187 167 M CB -0.176 32.435 32.600 0.019 0.000 1.307 167 M HN -0.001 nan 8.290 nan 0.000 0.468 168 V N -1.109 118.795 119.914 -0.016 0.000 3.141 168 V HA 0.016 4.136 4.120 -0.000 0.000 0.265 168 V C 1.509 177.584 176.094 -0.033 0.000 1.126 168 V CA 0.986 63.272 62.300 -0.023 0.000 1.141 168 V CB -0.741 31.066 31.823 -0.027 0.000 0.743 168 V HN 0.515 nan 8.190 nan 0.000 0.492 169 L N 0.384 121.577 121.223 -0.051 0.000 2.766 169 L HA 0.417 4.757 4.340 -0.000 0.000 0.242 169 L C 1.235 178.086 176.870 -0.032 0.000 1.136 169 L CA 0.688 55.493 54.840 -0.058 0.000 0.933 169 L CB 0.007 41.996 42.059 -0.117 0.000 1.241 169 L HN 0.493 nan 8.230 nan 0.000 0.522 170 S N 0.980 116.673 115.700 -0.010 0.000 2.600 170 S HA 0.570 5.040 4.470 -0.000 0.000 0.265 170 S C 0.237 174.843 174.600 0.010 0.000 1.325 170 S CA 0.315 58.523 58.200 0.013 0.000 1.002 170 S CB 0.912 64.129 63.200 0.028 0.000 0.921 170 S HN 0.418 nan 8.310 nan 0.000 0.554 171 K N 0.000 120.410 120.400 0.017 0.000 2.780 171 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 171 K CA 0.000 56.295 56.287 0.014 0.000 0.838 171 K CB 0.000 32.508 32.500 0.013 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543