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 1x33_1_C DATA FIRST_RESID 44 DATA SEQUENCE PTQAGISMAP SAQGAMVRIR NPAVSSSRGG ITVLTHSELS AEIGVTDSIV DATA SEQUENCE VSSELVMPYT VGTWLRGVAA NWSKYSWLSV RYTYIPSCPS STAGSIHMGF DATA SEQUENCE QYDMADTVPV SVNQLSNLRG YVSGQVWSGS AGLcFINGTR cSDTSTAIST DATA SEQUENCE TLDVSKLGKK WYPYKTSADY ATAVGVDVNI ATPLVPARLV IALLDGSSST DATA SEQUENCE AVAAGRIYCT YTIQMIEPTA SALNN 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 44 P HA 0.000 nan 4.420 nan 0.000 0.216 44 P C 0.000 177.300 177.300 -0.000 0.000 1.155 44 P CA 0.000 63.101 63.100 0.002 0.000 0.800 44 P CB 0.000 31.701 31.700 0.002 0.000 0.726 45 T N -1.551 113.003 114.554 0.000 0.000 3.138 45 T HA 0.526 4.876 4.350 0.000 0.000 0.245 45 T C 1.572 176.272 174.700 -0.000 0.000 0.982 45 T CA 2.398 64.498 62.100 -0.001 0.000 1.134 45 T CB -0.465 68.402 68.868 -0.001 0.000 1.032 45 T HN 1.204 nan 8.240 nan 0.000 0.442 46 Q N 0.393 120.193 119.800 0.000 0.000 2.897 46 Q HA 0.847 5.187 4.340 0.000 0.000 0.201 46 Q C 0.468 176.469 176.000 0.001 0.000 1.137 46 Q CA 0.039 55.842 55.803 0.001 0.000 0.620 46 Q CB -0.470 28.268 28.738 0.001 0.000 4.785 46 Q HN 1.419 nan 8.270 nan 0.000 0.362 47 A N -2.137 120.684 122.820 0.002 0.000 2.385 47 A HA 0.676 4.996 4.320 0.000 0.000 0.290 47 A C 0.736 178.321 177.584 0.003 0.000 1.094 47 A CA 0.499 52.537 52.037 0.002 0.000 0.729 47 A CB 0.558 19.558 19.000 0.001 0.000 1.194 47 A HN 2.385 nan 8.150 nan 0.000 0.442 48 G N 1.380 110.182 108.800 0.003 0.000 2.211 48 G HA2 -0.135 3.825 3.960 0.000 0.000 0.201 48 G HA3 -0.135 3.825 3.960 0.000 0.000 0.201 48 G C 0.009 174.913 174.900 0.007 0.000 0.997 48 G CA 0.034 45.137 45.100 0.005 0.000 0.652 48 G HN 0.827 nan 8.290 nan 0.000 0.500 49 I N 2.420 122.994 120.570 0.006 0.000 2.385 49 I HA 0.586 4.756 4.170 0.000 0.000 0.294 49 I C 0.292 176.415 176.117 0.010 0.000 0.988 49 I CA -0.517 60.788 61.300 0.008 0.000 1.265 49 I CB 1.871 39.875 38.000 0.007 0.000 1.388 49 I HN 0.258 nan 8.210 nan 0.000 0.480 50 S N 6.596 122.305 115.700 0.016 0.000 2.549 50 S HA 0.717 5.187 4.470 0.000 0.000 0.280 50 S C -0.789 173.828 174.600 0.029 0.000 1.109 50 S CA -1.048 57.165 58.200 0.022 0.000 0.905 50 S CB 2.304 65.519 63.200 0.025 0.000 1.081 50 S HN 0.371 nan 8.310 nan 0.000 0.477 51 M N 2.090 121.709 119.600 0.033 0.000 2.253 51 M HA 0.550 5.030 4.480 0.000 0.000 0.314 51 M C -0.504 175.831 176.300 0.058 0.000 1.019 51 M CA -0.592 54.729 55.300 0.035 0.000 0.932 51 M CB 1.542 34.154 32.600 0.021 0.000 1.606 51 M HN 0.954 nan 8.290 nan 0.000 0.430 52 A N 6.101 128.959 122.820 0.063 0.000 2.269 52 A HA 0.758 5.078 4.320 0.000 0.000 0.302 52 A C -1.861 175.735 177.584 0.021 0.000 1.266 52 A CA -0.936 51.157 52.037 0.093 0.000 0.894 52 A CB -0.345 18.714 19.000 0.098 0.000 1.147 52 A HN 0.622 nan 8.150 nan 0.000 0.537 53 P HA 0.241 nan 4.420 nan 0.000 0.276 53 P C 0.737 177.984 177.300 -0.088 0.000 1.261 53 P CA -0.360 62.735 63.100 -0.009 0.000 0.800 53 P CB 1.422 33.142 31.700 0.033 0.000 1.066 54 S N -0.843 114.807 115.700 -0.083 0.000 2.453 54 S HA 0.263 4.733 4.470 0.000 0.000 0.231 54 S C 0.647 175.171 174.600 -0.126 0.000 1.005 54 S CA 0.738 58.865 58.200 -0.122 0.000 0.949 54 S CB -0.401 62.750 63.200 -0.082 0.000 0.774 54 S HN 0.859 nan 8.310 nan 0.000 0.510 55 A N 0.105 122.890 122.820 -0.059 0.000 2.594 55 A HA 0.584 4.904 4.320 0.000 0.000 0.296 55 A C -1.437 176.171 177.584 0.041 0.000 1.056 55 A CA -0.753 51.278 52.037 -0.011 0.000 0.693 55 A CB 0.901 19.890 19.000 -0.018 0.000 1.278 55 A HN 0.291 nan 8.150 nan 0.000 0.408 56 Q N 0.044 119.897 119.800 0.090 0.000 2.230 56 Q HA 0.581 4.921 4.340 0.000 0.000 0.253 56 Q C 0.062 176.078 176.000 0.026 0.000 0.919 56 Q CA -0.441 55.406 55.803 0.073 0.000 0.908 56 Q CB 2.167 30.972 28.738 0.111 0.000 1.245 56 Q HN 0.977 nan 8.270 nan 0.000 0.437 57 G N 0.197 108.997 108.800 0.001 0.000 2.609 57 G HA2 0.643 4.603 3.960 0.000 0.000 0.308 57 G HA3 0.643 4.603 3.960 0.000 0.000 0.308 57 G C -1.401 173.473 174.900 -0.043 0.000 1.369 57 G CA -0.456 44.632 45.100 -0.020 0.000 0.958 57 G HN 0.562 nan 8.290 nan 0.000 0.499 58 A N 3.670 126.454 122.820 -0.060 0.000 2.375 58 A HA 0.632 4.952 4.320 0.000 0.000 0.291 58 A C -0.293 177.234 177.584 -0.094 0.000 1.160 58 A CA -0.615 51.369 52.037 -0.089 0.000 0.747 58 A CB 1.378 20.306 19.000 -0.120 0.000 1.170 58 A HN 0.619 nan 8.150 nan 0.000 0.458 59 M N 4.272 123.819 119.600 -0.088 0.000 2.201 59 M HA 0.253 4.733 4.480 0.000 0.000 0.345 59 M C -0.735 175.497 176.300 -0.113 0.000 1.352 59 M CA -0.284 54.967 55.300 -0.082 0.000 1.218 59 M CB 0.186 32.750 32.600 -0.061 0.000 1.512 59 M HN 0.406 nan 8.290 nan 0.000 0.447 60 V N 6.645 126.475 119.914 -0.140 0.000 2.555 60 V HA 0.356 4.476 4.120 0.000 0.000 0.286 60 V C 0.444 176.457 176.094 -0.135 0.000 1.044 60 V CA -0.199 61.979 62.300 -0.202 0.000 1.026 60 V CB 1.011 32.639 31.823 -0.325 0.000 0.981 60 V HN 0.740 nan 8.190 nan 0.000 0.480 61 R N 5.324 125.743 120.500 -0.135 0.000 2.575 61 R HA 0.465 4.805 4.340 0.000 0.000 0.292 61 R C -1.207 175.035 176.300 -0.097 0.000 1.246 61 R CA -0.550 55.495 56.100 -0.091 0.000 0.973 61 R CB 0.938 31.196 30.300 -0.070 0.000 1.187 61 R HN 0.709 nan 8.270 nan 0.000 0.478 62 I N 3.954 124.471 120.570 -0.089 0.000 2.416 62 I HA 0.271 4.441 4.170 0.000 0.000 0.288 62 I C 1.241 177.323 176.117 -0.058 0.000 1.051 62 I CA -0.121 61.120 61.300 -0.098 0.000 1.375 62 I CB 1.085 39.016 38.000 -0.115 0.000 1.407 62 I HN 0.653 nan 8.210 nan 0.000 0.516 63 R N 4.460 124.932 120.500 -0.047 0.000 2.580 63 R HA 0.341 4.681 4.340 0.000 0.000 0.267 63 R C -0.160 176.153 176.300 0.022 0.000 1.125 63 R CA -0.593 55.496 56.100 -0.018 0.000 1.188 63 R CB -0.176 30.112 30.300 -0.021 0.000 1.155 63 R HN 0.701 nan 8.270 nan 0.000 0.586 64 N N 1.641 120.331 118.700 -0.016 0.000 2.454 64 N HA 0.177 4.917 4.740 0.000 0.000 0.254 64 N C -2.045 173.405 175.510 -0.101 0.000 1.228 64 N CA -0.437 52.570 53.050 -0.072 0.000 0.900 64 N CB 0.683 39.127 38.487 -0.072 0.000 1.089 64 N HN 0.624 nan 8.380 nan 0.000 0.449 65 P HA 0.047 nan 4.420 nan 0.000 0.266 65 P C -1.412 175.827 177.300 -0.102 0.000 1.193 65 P CA -0.234 62.612 63.100 -0.423 0.000 0.770 65 P CB 0.545 31.727 31.700 -0.863 0.000 0.836 66 A N 2.959 125.776 122.820 -0.005 0.000 2.267 66 A HA 0.551 4.871 4.320 0.000 0.000 0.315 66 A C -0.381 177.243 177.584 0.068 0.000 1.297 66 A CA -0.567 51.489 52.037 0.033 0.000 0.865 66 A CB 0.535 19.555 19.000 0.033 0.000 1.165 66 A HN 0.321 nan 8.150 nan 0.000 0.513 67 V N 1.959 121.917 119.914 0.074 0.000 2.715 67 V HA 0.854 4.974 4.120 0.000 0.000 0.310 67 V C -0.047 176.085 176.094 0.064 0.000 1.054 67 V CA -0.389 61.960 62.300 0.081 0.000 0.928 67 V CB 1.901 33.795 31.823 0.118 0.000 1.007 67 V HN 1.166 nan 8.190 nan 0.000 0.437 68 S N 1.040 116.771 115.700 0.052 0.000 2.605 68 S HA 0.373 4.843 4.470 0.000 0.000 0.279 68 S C -0.785 173.844 174.600 0.049 0.000 1.166 68 S CA -0.659 57.571 58.200 0.051 0.000 0.975 68 S CB 1.382 64.607 63.200 0.042 0.000 1.111 68 S HN 0.520 nan 8.310 nan 0.000 0.465 69 S N 2.604 118.343 115.700 0.066 0.000 2.701 69 S HA 0.343 4.813 4.470 0.000 0.000 0.317 69 S C 0.317 174.953 174.600 0.060 0.000 1.149 69 S CA -0.395 57.851 58.200 0.076 0.000 1.052 69 S CB 0.234 63.493 63.200 0.099 0.000 1.257 69 S HN 0.796 nan 8.310 nan 0.000 0.532 70 S N 3.320 119.051 115.700 0.052 0.000 2.481 70 S HA 0.451 4.921 4.470 0.000 0.000 0.276 70 S C 0.943 175.573 174.600 0.049 0.000 1.247 70 S CA -0.736 57.492 58.200 0.047 0.000 1.053 70 S CB 0.141 63.369 63.200 0.046 0.000 0.925 70 S HN 0.865 nan 8.310 nan 0.000 0.491 71 R N 2.655 123.180 120.500 0.043 0.000 2.644 71 R HA 0.387 4.727 4.340 0.000 0.000 0.265 71 R C 1.577 177.900 176.300 0.037 0.000 0.985 71 R CA 0.641 56.765 56.100 0.039 0.000 1.097 71 R CB -1.532 28.787 30.300 0.031 0.000 0.931 71 R HN 2.065 nan 8.270 nan 0.000 0.419 72 G N -1.193 107.626 108.800 0.032 0.000 2.231 72 G HA2 0.230 4.190 3.960 0.000 0.000 0.206 72 G HA3 0.230 4.190 3.960 0.000 0.000 0.206 72 G C 1.204 176.116 174.900 0.020 0.000 0.996 72 G CA 1.070 46.184 45.100 0.024 0.000 0.645 72 G HN 2.436 nan 8.290 nan 0.000 0.498 73 G N -0.292 108.531 108.800 0.038 0.000 2.481 73 G HA2 -0.022 3.938 3.960 0.000 0.000 0.200 73 G HA3 -0.022 3.938 3.960 0.000 0.000 0.200 73 G C 0.660 175.605 174.900 0.074 0.000 1.012 73 G CA 0.294 45.424 45.100 0.049 0.000 0.676 73 G HN 1.954 nan 8.290 nan 0.000 0.488 74 I N 1.021 121.626 120.570 0.058 0.000 2.634 74 I HA 0.668 4.838 4.170 0.000 0.000 0.284 74 I C -0.369 175.763 176.117 0.024 0.000 1.124 74 I CA 0.016 61.350 61.300 0.056 0.000 1.417 74 I CB 1.279 39.348 38.000 0.115 0.000 1.396 74 I HN -0.014 nan 8.210 nan 0.000 0.571 75 T N 5.804 120.308 114.554 -0.085 0.000 2.809 75 T HA 0.476 4.826 4.350 0.000 0.000 0.284 75 T C -0.192 174.405 174.700 -0.172 0.000 0.992 75 T CA -0.428 61.595 62.100 -0.128 0.000 0.957 75 T CB 1.540 70.249 68.868 -0.265 0.000 0.942 75 T HN 0.439 nan 8.240 nan 0.000 0.439 76 V N 5.048 124.925 119.914 -0.061 0.000 2.481 76 V HA 0.576 4.697 4.120 0.000 0.000 0.286 76 V C -0.307 175.789 176.094 0.003 0.000 1.042 76 V CA -0.865 61.420 62.300 -0.024 0.000 0.928 76 V CB 1.704 33.541 31.823 0.023 0.000 0.986 76 V HN 0.633 nan 8.190 nan 0.000 0.462 77 L N 4.395 125.647 121.223 0.049 0.000 2.438 77 L HA 0.679 5.019 4.340 0.000 0.000 0.270 77 L C -0.794 176.209 176.870 0.221 0.000 0.972 77 L CA 0.101 55.022 54.840 0.135 0.000 0.831 77 L CB 2.200 44.347 42.059 0.148 0.000 1.273 77 L HN 0.748 nan 8.230 nan 0.000 0.405 78 T N 3.326 117.981 114.554 0.168 0.000 2.824 78 T HA 0.707 5.057 4.350 0.000 0.000 0.282 78 T C -1.328 173.411 174.700 0.065 0.000 0.993 78 T CA -0.370 61.791 62.100 0.101 0.000 0.967 78 T CB 1.586 70.482 68.868 0.046 0.000 0.960 78 T HN 0.740 nan 8.240 nan 0.000 0.441 79 H N 0.301 119.137 119.070 -0.390 0.000 2.950 79 H HA 0.586 5.142 4.556 0.000 0.000 0.307 79 H C -1.474 173.452 175.328 -0.669 0.000 1.403 79 H CA -0.500 55.296 56.048 -0.420 0.000 1.145 79 H CB 1.268 30.926 29.762 -0.173 0.000 1.844 79 H HN 0.596 nan 8.280 nan 0.000 0.515 80 S N 1.068 116.219 115.700 -0.915 0.000 2.542 80 S HA 0.683 5.153 4.470 0.000 0.000 0.293 80 S C -1.163 173.170 174.600 -0.445 0.000 1.089 80 S CA -0.987 56.877 58.200 -0.559 0.000 0.961 80 S CB 2.157 65.157 63.200 -0.334 0.000 1.062 80 S HN 0.531 nan 8.310 nan 0.000 0.483 81 E N 0.703 120.855 120.200 -0.081 0.000 2.390 81 E HA 0.313 4.663 4.350 0.000 0.000 0.277 81 E C -1.465 175.170 176.600 0.058 0.000 0.939 81 E CA -0.781 55.641 56.400 0.036 0.000 0.769 81 E CB 2.023 31.809 29.700 0.144 0.000 1.251 81 E HN 0.453 nan 8.360 nan 0.000 0.450 82 L N 2.008 123.181 121.223 -0.082 0.000 2.433 82 L HA 0.116 4.456 4.340 0.000 0.000 0.275 82 L C 0.729 177.476 176.870 -0.205 0.000 1.128 82 L CA 0.440 54.986 54.840 -0.489 0.000 0.875 82 L CB 0.844 42.599 42.059 -0.507 0.000 1.171 82 L HN 0.594 nan 8.230 nan 0.000 0.463 83 S N 3.551 119.161 115.700 -0.150 0.000 2.441 83 S HA 0.359 4.829 4.470 0.000 0.000 0.224 83 S C 0.343 174.931 174.600 -0.020 0.000 1.043 83 S CA 0.504 58.707 58.200 0.006 0.000 0.948 83 S CB 0.212 63.511 63.200 0.164 0.000 0.810 83 S HN 0.821 nan 8.310 nan 0.000 0.504 84 A N 0.286 123.066 122.820 -0.066 0.000 2.608 84 A HA 0.640 4.960 4.320 0.000 0.000 0.292 84 A C -1.333 176.220 177.584 -0.051 0.000 1.066 84 A CA -0.636 51.374 52.037 -0.045 0.000 0.676 84 A CB 1.046 20.032 19.000 -0.023 0.000 1.277 84 A HN 0.312 nan 8.150 nan 0.000 0.413 85 E N 1.052 121.236 120.200 -0.027 0.000 2.175 85 E HA 0.529 4.879 4.350 0.000 0.000 0.278 85 E C -1.047 175.567 176.600 0.023 0.000 0.969 85 E CA -0.571 55.823 56.400 -0.010 0.000 0.796 85 E CB 0.798 30.491 29.700 -0.011 0.000 1.104 85 E HN 0.474 nan 8.360 nan 0.000 0.395 86 I N 2.859 123.465 120.570 0.059 0.000 2.441 86 I HA 0.482 4.652 4.170 0.000 0.000 0.295 86 I C 0.429 176.593 176.117 0.078 0.000 0.994 86 I CA -0.369 60.984 61.300 0.087 0.000 1.144 86 I CB 1.315 39.431 38.000 0.194 0.000 1.314 86 I HN 0.595 nan 8.210 nan 0.000 0.445 87 G N 4.483 113.316 108.800 0.054 0.000 2.638 87 G HA2 0.579 4.539 3.960 0.000 0.000 0.302 87 G HA3 0.579 4.539 3.960 0.000 0.000 0.302 87 G C -1.846 173.077 174.900 0.040 0.000 1.365 87 G CA -0.448 44.681 45.100 0.048 0.000 0.987 87 G HN 0.377 nan 8.290 nan 0.000 0.495 88 V N 1.361 121.302 119.914 0.044 0.000 2.628 88 V HA 0.885 5.005 4.120 0.000 0.000 0.306 88 V C 0.450 176.563 176.094 0.033 0.000 1.045 88 V CA 0.212 62.534 62.300 0.037 0.000 0.905 88 V CB 2.032 33.883 31.823 0.046 0.000 0.997 88 V HN 1.252 nan 8.190 nan 0.000 0.436 89 T N 1.429 115.999 114.554 0.027 0.000 2.762 89 T HA 0.418 4.768 4.350 0.000 0.000 0.272 89 T C 0.646 175.360 174.700 0.024 0.000 0.982 89 T CA 0.162 62.275 62.100 0.023 0.000 1.013 89 T CB 1.467 70.344 68.868 0.016 0.000 1.309 89 T HN 0.720 nan 8.240 nan 0.000 0.572 90 D N -0.445 119.967 120.400 0.019 0.000 2.305 90 D HA 0.138 4.778 4.640 0.000 0.000 0.206 90 D C 0.986 177.294 176.300 0.013 0.000 0.974 90 D CA 0.236 54.247 54.000 0.018 0.000 0.871 90 D CB -0.355 40.455 40.800 0.015 0.000 0.947 90 D HN 0.763 nan 8.370 nan 0.000 0.516 91 S N 0.721 116.426 115.700 0.009 0.000 2.608 91 S HA 0.503 4.973 4.470 0.000 0.000 0.291 91 S C 0.012 174.613 174.600 0.001 0.000 1.146 91 S CA -0.873 57.328 58.200 0.003 0.000 1.043 91 S CB 1.303 64.503 63.200 0.000 0.000 1.037 91 S HN 0.259 nan 8.310 nan 0.000 0.520 92 I N 2.339 122.904 120.570 -0.008 0.000 2.692 92 I HA 0.398 4.568 4.170 0.000 0.000 0.284 92 I C -1.105 175.003 176.117 -0.014 0.000 1.159 92 I CA -0.072 61.219 61.300 -0.015 0.000 1.423 92 I CB 0.707 38.685 38.000 -0.036 0.000 1.380 92 I HN 0.319 nan 8.210 nan 0.000 0.580 93 V N 7.710 127.617 119.914 -0.012 0.000 2.524 93 V HA 0.282 4.402 4.120 0.000 0.000 0.297 93 V C -0.370 175.713 176.094 -0.018 0.000 1.035 93 V CA -0.685 61.608 62.300 -0.012 0.000 0.867 93 V CB 1.424 33.244 31.823 -0.005 0.000 1.004 93 V HN 0.459 nan 8.190 nan 0.000 0.426 94 V N 3.384 123.284 119.914 -0.024 0.000 2.370 94 V HA 0.634 4.754 4.120 0.000 0.000 0.279 94 V C 0.346 176.422 176.094 -0.031 0.000 1.029 94 V CA -0.028 62.254 62.300 -0.031 0.000 0.870 94 V CB 1.582 33.384 31.823 -0.035 0.000 0.984 94 V HN 0.884 nan 8.190 nan 0.000 0.451 95 S N 3.520 119.195 115.700 -0.041 0.000 2.568 95 S HA 0.873 5.343 4.470 0.000 0.000 0.302 95 S C -0.359 174.201 174.600 -0.067 0.000 1.082 95 S CA -0.265 57.907 58.200 -0.046 0.000 1.009 95 S CB 1.776 64.948 63.200 -0.046 0.000 1.069 95 S HN 1.087 nan 8.310 nan 0.000 0.500 96 S N 2.151 117.814 115.700 -0.062 0.000 2.546 96 S HA 0.665 5.135 4.470 0.000 0.000 0.274 96 S C -1.385 173.169 174.600 -0.078 0.000 1.121 96 S CA -0.789 57.364 58.200 -0.079 0.000 0.887 96 S CB 1.751 64.919 63.200 -0.052 0.000 1.094 96 S HN 0.762 nan 8.310 nan 0.000 0.474 97 E N 1.889 122.024 120.200 -0.108 0.000 2.275 97 E HA 0.431 4.781 4.350 0.000 0.000 0.270 97 E C -1.108 175.451 176.600 -0.069 0.000 0.882 97 E CA -0.758 55.589 56.400 -0.088 0.000 0.758 97 E CB 1.345 30.976 29.700 -0.115 0.000 1.195 97 E HN 0.731 nan 8.360 nan 0.000 0.419 98 L N 3.346 124.532 121.223 -0.063 0.000 2.416 98 L HA 0.154 4.495 4.340 0.000 0.000 0.272 98 L C 0.516 177.377 176.870 -0.016 0.000 1.161 98 L CA -0.304 54.492 54.840 -0.073 0.000 0.845 98 L CB 0.966 42.912 42.059 -0.189 0.000 1.119 98 L HN 0.357 nan 8.230 nan 0.000 0.464 99 V N 6.903 126.822 119.914 0.009 0.000 2.125 99 V HA 0.300 4.420 4.120 0.000 0.000 0.263 99 V C 0.105 176.329 176.094 0.217 0.000 1.365 99 V CA -0.227 62.103 62.300 0.050 0.000 1.276 99 V CB -0.076 31.725 31.823 -0.036 0.000 1.350 99 V HN 0.737 nan 8.190 nan 0.000 0.487 100 M N 3.969 123.695 119.600 0.210 0.000 2.572 100 M HA 0.677 5.157 4.480 0.000 0.000 0.299 100 M C -2.410 173.942 176.300 0.087 0.000 1.205 100 M CA -1.814 53.617 55.300 0.218 0.000 0.876 100 M CB 1.835 34.422 32.600 -0.022 0.000 1.728 100 M HN -0.053 nan 8.290 nan 0.000 0.458 101 P HA -0.261 nan 4.420 nan 0.000 0.218 101 P C 1.140 178.303 177.300 -0.228 0.000 1.165 101 P CA 2.006 64.876 63.100 -0.383 0.000 0.922 101 P CB -0.334 30.849 31.700 -0.862 0.000 0.794 102 Y N 0.287 120.313 120.300 -0.457 0.000 2.256 102 Y HA -0.220 4.330 4.550 0.000 0.000 0.288 102 Y C 2.023 177.852 175.900 -0.119 0.000 1.155 102 Y CA 2.267 60.206 58.100 -0.268 0.000 1.203 102 Y CB -1.027 37.260 38.460 -0.288 0.000 0.980 102 Y HN 0.066 nan 8.280 nan 0.000 0.530 103 T N -4.256 110.387 114.554 0.149 0.000 3.037 103 T HA 0.042 4.392 4.350 0.000 0.000 0.252 103 T C 1.922 176.672 174.700 0.084 0.000 1.073 103 T CA 0.687 62.862 62.100 0.126 0.000 1.091 103 T CB -0.747 68.156 68.868 0.058 0.000 0.935 103 T HN 0.092 nan 8.240 nan 0.000 0.488 104 V N 1.756 121.716 119.914 0.076 0.000 2.233 104 V HA 0.169 4.289 4.120 0.000 0.000 0.247 104 V C 1.595 177.757 176.094 0.113 0.000 1.050 104 V CA 1.814 64.169 62.300 0.090 0.000 1.010 104 V CB -1.034 30.796 31.823 0.012 0.000 0.637 104 V HN 0.787 nan 8.190 nan 0.000 0.444 105 G N -1.878 106.976 108.800 0.091 0.000 2.660 105 G HA2 0.456 4.416 3.960 0.000 0.000 0.294 105 G HA3 0.456 4.416 3.960 0.000 0.000 0.294 105 G C 0.486 175.456 174.900 0.117 0.000 1.369 105 G CA 0.466 45.662 45.100 0.159 0.000 0.912 105 G HN 0.208 nan 8.290 nan 0.000 0.479 106 T N -2.708 111.930 114.554 0.140 0.000 2.951 106 T HA -0.124 4.226 4.350 0.000 0.000 0.268 106 T C 1.662 176.468 174.700 0.177 0.000 1.073 106 T CA 1.346 63.509 62.100 0.105 0.000 1.134 106 T CB -0.048 68.884 68.868 0.107 0.000 0.884 106 T HN 0.460 nan 8.240 nan 0.000 0.479 107 W N 1.149 122.508 121.300 0.098 0.000 2.539 107 W HA 0.355 5.016 4.660 0.000 0.000 0.299 107 W C 1.931 178.519 176.519 0.115 0.000 1.165 107 W CA -0.187 57.229 57.345 0.119 0.000 1.400 107 W CB -0.636 28.941 29.460 0.195 0.000 1.123 107 W HN 0.174 nan 8.180 nan 0.000 0.533 108 L N 1.827 123.233 121.223 0.305 0.000 2.089 108 L HA -0.221 4.119 4.340 0.000 0.000 0.213 108 L C 2.658 179.494 176.870 -0.056 0.000 1.079 108 L CA 2.463 57.356 54.840 0.087 0.000 0.758 108 L CB -0.998 41.060 42.059 -0.002 0.000 0.891 108 L HN 0.084 nan 8.230 nan 0.000 0.433 109 R N -0.635 119.827 120.500 -0.064 0.000 2.097 109 R HA -0.181 4.159 4.340 0.000 0.000 0.236 109 R C 2.173 178.454 176.300 -0.031 0.000 1.135 109 R CA 1.875 57.912 56.100 -0.104 0.000 0.934 109 R CB -1.054 29.070 30.300 -0.293 0.000 0.846 109 R HN 0.530 nan 8.270 nan 0.000 0.431 110 G N -0.198 108.521 108.800 -0.134 0.000 2.432 110 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 110 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 110 G C 1.403 176.187 174.900 -0.193 0.000 1.135 110 G CA 0.792 45.796 45.100 -0.160 0.000 0.767 110 G HN 0.255 nan 8.290 nan 0.000 0.550 111 V N 1.365 121.101 119.914 -0.297 0.000 2.255 111 V HA -0.009 4.111 4.120 0.000 0.000 0.243 111 V C 3.240 179.398 176.094 0.105 0.000 1.038 111 V CA 1.846 64.005 62.300 -0.234 0.000 1.008 111 V CB -0.843 30.654 31.823 -0.543 0.000 0.645 111 V HN 0.409 nan 8.190 nan 0.000 0.449 112 A N -0.055 122.827 122.820 0.103 0.000 2.178 112 A HA 0.001 4.321 4.320 0.000 0.000 0.218 112 A C 2.258 180.010 177.584 0.281 0.000 1.157 112 A CA 1.548 53.737 52.037 0.253 0.000 0.689 112 A CB -0.609 18.458 19.000 0.112 0.000 0.787 112 A HN 0.578 nan 8.150 nan 0.000 0.465 113 A N 0.418 123.230 122.820 -0.012 0.000 2.067 113 A HA -0.137 4.184 4.320 0.000 0.000 0.219 113 A C 1.505 178.871 177.584 -0.363 0.000 1.158 113 A CA 1.490 53.135 52.037 -0.654 0.000 0.661 113 A CB -0.588 18.138 19.000 -0.457 0.000 0.801 113 A HN 0.623 nan 8.150 nan 0.000 0.452 114 N N -1.184 117.430 118.700 -0.143 0.000 2.449 114 N HA 0.038 4.778 4.740 0.000 0.000 0.191 114 N C -0.437 174.793 175.510 -0.466 0.000 1.161 114 N CA 0.298 53.122 53.050 -0.377 0.000 0.863 114 N CB 0.148 38.251 38.487 -0.641 0.000 0.980 114 N HN 0.603 nan 8.380 nan 0.000 0.458 115 W N -0.677 120.555 121.300 -0.114 0.000 2.915 115 W HA 0.281 4.941 4.660 0.000 0.000 0.337 115 W C 0.593 177.109 176.519 -0.005 0.000 1.102 115 W CA -0.853 56.471 57.345 -0.036 0.000 1.224 115 W CB 1.567 31.039 29.460 0.020 0.000 1.416 115 W HN -0.113 nan 8.180 nan 0.000 0.503 116 S N 1.435 117.262 115.700 0.212 0.000 2.355 116 S HA -0.076 4.394 4.470 0.000 0.000 0.222 116 S C 0.656 175.418 174.600 0.269 0.000 1.031 116 S CA 1.180 59.482 58.200 0.170 0.000 0.993 116 S CB 0.162 63.416 63.200 0.090 0.000 0.859 116 S HN 0.306 nan 8.310 nan 0.000 0.453 117 K N -0.585 119.983 120.400 0.280 0.000 2.279 117 K HA 0.613 4.933 4.320 0.000 0.000 0.238 117 K C -1.268 175.624 176.600 0.487 0.000 1.084 117 K CA -0.857 55.637 56.287 0.345 0.000 0.885 117 K CB 1.681 34.294 32.500 0.189 0.000 1.319 117 K HN 0.299 nan 8.250 nan 0.000 0.494 118 Y N -3.137 117.348 120.300 0.309 0.000 2.779 118 Y HA 0.579 5.129 4.550 0.000 0.000 0.340 118 Y C -1.397 174.531 175.900 0.046 0.000 1.252 118 Y CA -1.128 57.075 58.100 0.172 0.000 1.072 118 Y CB 1.423 39.789 38.460 -0.156 0.000 1.343 118 Y HN 0.423 nan 8.280 nan 0.000 0.450 119 S N 0.660 116.214 115.700 -0.243 0.000 2.649 119 S HA 0.434 4.904 4.470 0.000 0.000 0.274 119 S C -1.913 172.540 174.600 -0.246 0.000 1.176 119 S CA -0.628 57.244 58.200 -0.547 0.000 0.988 119 S CB 0.351 62.871 63.200 -1.134 0.000 1.071 119 S HN 0.679 nan 8.310 nan 0.000 0.478 120 W N 4.615 125.880 121.300 -0.059 0.000 2.181 120 W HA 0.333 4.993 4.660 0.000 0.000 0.335 120 W C 1.162 177.632 176.519 -0.080 0.000 1.310 120 W CA -0.359 56.973 57.345 -0.022 0.000 1.226 120 W CB 0.571 30.012 29.460 -0.033 0.000 1.155 120 W HN 0.613 nan 8.180 nan 0.000 0.565 121 L N 2.171 123.552 121.223 0.263 0.000 2.685 121 L HA 0.207 4.547 4.340 0.000 0.000 0.235 121 L C 0.403 177.320 176.870 0.077 0.000 1.070 121 L CA 0.439 55.342 54.840 0.105 0.000 0.888 121 L CB 0.446 42.552 42.059 0.077 0.000 1.203 121 L HN 0.389 nan 8.230 nan 0.000 0.499 122 S N -0.479 115.284 115.700 0.105 0.000 2.582 122 S HA 0.499 4.970 4.470 0.000 0.000 0.287 122 S C -1.474 173.089 174.600 -0.062 0.000 1.146 122 S CA -0.483 57.715 58.200 -0.002 0.000 0.941 122 S CB 1.399 64.588 63.200 -0.019 0.000 1.115 122 S HN -0.194 nan 8.310 nan 0.000 0.458 123 V N 5.420 125.213 119.914 -0.201 0.000 2.525 123 V HA 0.674 4.794 4.120 0.000 0.000 0.299 123 V C -0.120 175.792 176.094 -0.303 0.000 1.034 123 V CA -0.682 61.396 62.300 -0.370 0.000 0.863 123 V CB 1.746 33.169 31.823 -0.667 0.000 0.999 123 V HN 0.852 nan 8.190 nan 0.000 0.423 124 R N 3.470 123.766 120.500 -0.340 0.000 2.532 124 R HA 0.545 4.885 4.340 0.000 0.000 0.297 124 R C -2.027 174.111 176.300 -0.270 0.000 0.984 124 R CA -0.628 55.339 56.100 -0.223 0.000 0.884 124 R CB 1.631 31.824 30.300 -0.179 0.000 1.182 124 R HN 0.635 nan 8.270 nan 0.000 0.442 125 Y N 2.558 122.895 120.300 0.061 0.000 2.593 125 Y HA 0.253 4.803 4.550 0.000 0.000 0.331 125 Y C -0.123 175.836 175.900 0.099 0.000 0.986 125 Y CA -0.334 57.807 58.100 0.067 0.000 1.262 125 Y CB 1.952 40.427 38.460 0.025 0.000 1.098 125 Y HN 0.412 nan 8.280 nan 0.000 0.506 126 T N 3.110 117.821 114.554 0.262 0.000 2.799 126 T HA 0.201 4.551 4.350 0.000 0.000 0.286 126 T C -1.041 173.814 174.700 0.257 0.000 0.973 126 T CA -0.536 61.712 62.100 0.247 0.000 1.035 126 T CB 0.663 69.666 68.868 0.226 0.000 0.932 126 T HN 0.403 nan 8.240 nan 0.000 0.469 127 Y N 4.086 124.434 120.300 0.081 0.000 2.330 127 Y HA 0.585 5.135 4.550 0.000 0.000 0.336 127 Y C -0.967 174.953 175.900 0.033 0.000 1.036 127 Y CA -1.513 56.619 58.100 0.055 0.000 1.125 127 Y CB 0.580 39.033 38.460 -0.010 0.000 1.194 127 Y HN 0.426 nan 8.280 nan 0.000 0.469 128 I N 8.591 128.757 120.570 -0.674 0.000 2.465 128 I HA 0.361 4.531 4.170 0.000 0.000 0.291 128 I C -2.643 172.988 176.117 -0.809 0.000 1.014 128 I CA -2.573 58.406 61.300 -0.534 0.000 1.093 128 I CB 1.999 39.871 38.000 -0.213 0.000 1.267 128 I HN 0.510 nan 8.210 nan 0.000 0.431 129 P HA 0.287 nan 4.420 nan 0.000 0.286 129 P C -0.331 176.914 177.300 -0.091 0.000 1.261 129 P CA -0.430 62.526 63.100 -0.240 0.000 0.821 129 P CB 1.508 33.209 31.700 0.002 0.000 1.013 130 S N 0.069 115.759 115.700 -0.017 0.000 2.794 130 S HA 0.425 4.895 4.470 0.000 0.000 0.244 130 S C 0.243 174.868 174.600 0.042 0.000 1.045 130 S CA -0.519 57.685 58.200 0.008 0.000 1.114 130 S CB -1.389 61.811 63.200 0.000 0.000 1.085 130 S HN 0.733 nan 8.310 nan 0.000 0.488 131 C N -1.656 117.690 119.300 0.076 0.000 3.332 131 C HA 0.893 5.353 4.460 0.000 0.000 0.329 131 C C -3.201 171.839 174.990 0.082 0.000 1.434 131 C CA -1.880 57.185 59.018 0.079 0.000 1.314 131 C CB 0.360 28.162 27.740 0.103 0.000 1.664 131 C HN 0.283 nan 8.230 nan 0.000 0.457 132 P HA 0.279 nan 4.420 nan 0.000 0.276 132 P C 0.709 177.861 177.300 -0.246 0.000 1.244 132 P CA -0.103 62.948 63.100 -0.081 0.000 0.801 132 P CB 0.807 32.448 31.700 -0.099 0.000 1.006 133 S N -1.075 114.309 115.700 -0.526 0.000 2.603 133 S HA -0.088 4.382 4.470 0.000 0.000 0.229 133 S C 1.262 175.216 174.600 -1.077 0.000 0.972 133 S CA 0.922 58.261 58.200 -1.436 0.000 0.935 133 S CB -1.146 61.278 63.200 -1.294 0.000 0.769 133 S HN 0.468 nan 8.310 nan 0.000 0.536 134 S N 0.126 115.518 115.700 -0.513 0.000 2.575 134 S HA 0.144 4.614 4.470 0.000 0.000 0.215 134 S C 0.440 174.939 174.600 -0.168 0.000 0.966 134 S CA -0.449 57.576 58.200 -0.292 0.000 0.911 134 S CB -0.443 62.647 63.200 -0.183 0.000 0.780 134 S HN 0.388 nan 8.310 nan 0.000 0.514 135 T N 3.285 117.751 114.554 -0.146 0.000 2.794 135 T HA 0.634 4.984 4.350 0.000 0.000 0.296 135 T C 0.145 174.913 174.700 0.114 0.000 0.949 135 T CA -0.273 61.836 62.100 0.015 0.000 1.101 135 T CB 1.227 70.145 68.868 0.083 0.000 0.905 135 T HN 0.442 nan 8.240 nan 0.000 0.516 136 A N 2.703 125.580 122.820 0.094 0.000 2.331 136 A HA 0.815 5.135 4.320 0.000 0.000 0.283 136 A C 0.718 178.377 177.584 0.126 0.000 1.142 136 A CA -0.083 52.027 52.037 0.121 0.000 0.812 136 A CB 0.057 19.102 19.000 0.074 0.000 1.074 136 A HN 1.324 nan 8.150 nan 0.000 0.497 137 G N 0.363 109.244 108.800 0.135 0.000 2.318 137 G HA2 0.559 4.519 3.960 0.000 0.000 0.302 137 G HA3 0.559 4.519 3.960 0.000 0.000 0.302 137 G C -0.734 174.187 174.900 0.035 0.000 1.633 137 G CA -0.076 45.075 45.100 0.086 0.000 0.965 137 G HN 1.924 nan 8.290 nan 0.000 0.698 138 S N 0.052 115.748 115.700 -0.006 0.000 2.599 138 S HA 0.872 5.342 4.470 0.000 0.000 0.287 138 S C -0.600 173.890 174.600 -0.184 0.000 1.105 138 S CA -0.821 57.305 58.200 -0.124 0.000 0.899 138 S CB 2.375 65.527 63.200 -0.081 0.000 1.100 138 S HN 1.587 nan 8.310 nan 0.000 0.482 139 I N 1.135 121.444 120.570 -0.435 0.000 2.740 139 I HA 0.602 4.772 4.170 0.000 0.000 0.303 139 I C -1.340 174.375 176.117 -0.669 0.000 1.044 139 I CA -0.709 60.336 61.300 -0.424 0.000 1.064 139 I CB 1.712 39.358 38.000 -0.590 0.000 1.249 139 I HN 0.829 nan 8.210 nan 0.000 0.433 140 H N 7.225 126.197 119.070 -0.163 0.000 2.865 140 H HA 0.546 5.102 4.556 0.000 0.000 0.362 140 H C -1.311 173.959 175.328 -0.096 0.000 1.114 140 H CA -0.805 55.192 56.048 -0.084 0.000 1.208 140 H CB 2.207 32.041 29.762 0.119 0.000 1.727 140 H HN 0.463 nan 8.280 nan 0.000 0.534 141 M N 1.347 120.931 119.600 -0.026 0.000 2.531 141 M HA 0.603 5.083 4.480 0.000 0.000 0.286 141 M C -0.107 176.142 176.300 -0.084 0.000 1.232 141 M CA -0.659 54.572 55.300 -0.114 0.000 0.877 141 M CB 3.414 35.877 32.600 -0.229 0.000 1.726 141 M HN 0.824 nan 8.290 nan 0.000 0.463 142 G N 0.866 109.517 108.800 -0.247 0.000 2.488 142 G HA2 0.757 4.717 3.960 0.000 0.000 0.301 142 G HA3 0.757 4.717 3.960 0.000 0.000 0.301 142 G C -2.374 172.240 174.900 -0.478 0.000 1.339 142 G CA -0.560 44.389 45.100 -0.253 0.000 0.803 142 G HN 0.450 nan 8.290 nan 0.000 0.482 143 F N -0.062 119.890 119.950 0.003 0.000 2.561 143 F HA 0.719 5.246 4.527 0.000 0.000 0.321 143 F C 0.452 176.167 175.800 -0.142 0.000 1.065 143 F CA -0.583 57.332 58.000 -0.141 0.000 0.934 143 F CB 2.531 41.391 39.000 -0.234 0.000 1.215 143 F HN 0.294 nan 8.300 nan 0.000 0.471 144 Q N 0.623 120.368 119.800 -0.092 0.000 2.451 144 Q HA 0.382 4.722 4.340 0.000 0.000 0.281 144 Q C -1.231 174.604 176.000 -0.277 0.000 1.099 144 Q CA -0.685 55.111 55.803 -0.012 0.000 0.806 144 Q CB 2.755 31.515 28.738 0.037 0.000 1.419 144 Q HN 0.738 nan 8.270 nan 0.000 0.427 145 Y N -1.156 119.195 120.300 0.084 0.000 2.499 145 Y HA 0.171 4.721 4.550 0.000 0.000 0.253 145 Y C -0.078 175.868 175.900 0.075 0.000 1.105 145 Y CA -0.415 57.729 58.100 0.072 0.000 1.240 145 Y CB 1.025 39.519 38.460 0.058 0.000 1.289 145 Y HN 0.489 nan 8.280 nan 0.000 0.534 146 D N 0.186 120.708 120.400 0.204 0.000 2.462 146 D HA 0.222 4.862 4.640 0.000 0.000 0.249 146 D C 0.900 177.265 176.300 0.108 0.000 1.117 146 D CA -0.164 53.921 54.000 0.142 0.000 0.900 146 D CB 0.695 41.566 40.800 0.118 0.000 1.039 146 D HN -0.048 nan 8.370 nan 0.000 0.516 147 M N 2.251 121.916 119.600 0.109 0.000 2.413 147 M HA -0.154 4.326 4.480 0.000 0.000 0.258 147 M C 1.792 178.136 176.300 0.073 0.000 1.081 147 M CA 1.227 56.586 55.300 0.097 0.000 1.047 147 M CB -0.365 32.317 32.600 0.136 0.000 1.390 147 M HN 0.513 nan 8.290 nan 0.000 0.438 148 A N -1.061 121.798 122.820 0.066 0.000 2.067 148 A HA -0.033 4.287 4.320 0.000 0.000 0.217 148 A C 0.874 178.483 177.584 0.042 0.000 1.156 148 A CA 0.485 52.550 52.037 0.047 0.000 0.683 148 A CB -0.479 18.546 19.000 0.041 0.000 0.808 148 A HN 0.331 nan 8.150 nan 0.000 0.455 149 D N 0.788 121.219 120.400 0.051 0.000 2.378 149 D HA 0.221 4.861 4.640 0.000 0.000 0.238 149 D C 0.155 176.475 176.300 0.033 0.000 1.180 149 D CA 0.611 54.637 54.000 0.044 0.000 0.895 149 D CB 0.445 41.280 40.800 0.058 0.000 1.192 149 D HN 0.122 nan 8.370 nan 0.000 0.438 150 T N 0.461 115.029 114.554 0.023 0.000 2.907 150 T HA 0.211 4.561 4.350 0.000 0.000 0.298 150 T C 0.372 175.077 174.700 0.009 0.000 1.017 150 T CA -0.654 61.454 62.100 0.014 0.000 1.118 150 T CB 0.934 69.806 68.868 0.006 0.000 0.948 150 T HN -0.005 nan 8.240 nan 0.000 0.531 151 V N 5.975 125.891 119.914 0.004 0.000 2.508 151 V HA 0.152 4.272 4.120 0.000 0.000 0.281 151 V C -1.729 174.356 176.094 -0.015 0.000 1.041 151 V CA -1.550 60.747 62.300 -0.005 0.000 1.016 151 V CB 0.202 32.020 31.823 -0.009 0.000 0.984 151 V HN 0.778 nan 8.190 nan 0.000 0.478 152 P HA -0.045 nan 4.420 nan 0.000 0.268 152 P C 0.421 177.696 177.300 -0.041 0.000 1.189 152 P CA 0.427 63.505 63.100 -0.037 0.000 0.771 152 P CB 0.308 31.979 31.700 -0.049 0.000 0.822 153 V N -1.829 118.057 119.914 -0.047 0.000 3.382 153 V HA 0.306 4.426 4.120 0.000 0.000 0.296 153 V C 0.009 176.067 176.094 -0.061 0.000 1.529 153 V CA 0.353 62.626 62.300 -0.046 0.000 1.048 153 V CB -0.124 31.679 31.823 -0.034 0.000 0.878 153 V HN 0.581 nan 8.190 nan 0.000 0.442 154 S N -1.223 114.429 115.700 -0.081 0.000 2.536 154 S HA 0.558 5.028 4.470 0.000 0.000 0.271 154 S C 0.282 174.790 174.600 -0.153 0.000 1.134 154 S CA 0.218 58.356 58.200 -0.103 0.000 0.897 154 S CB 1.981 65.130 63.200 -0.084 0.000 1.094 154 S HN 0.735 nan 8.310 nan 0.000 0.473 155 V N 2.344 122.134 119.914 -0.207 0.000 2.453 155 V HA -0.206 3.914 4.120 0.000 0.000 0.252 155 V C 2.183 178.119 176.094 -0.264 0.000 1.068 155 V CA 2.760 64.862 62.300 -0.330 0.000 1.070 155 V CB -1.011 30.558 31.823 -0.422 0.000 0.664 155 V HN 1.001 nan 8.190 nan 0.000 0.461 156 N N 0.203 118.792 118.700 -0.184 0.000 2.022 156 N HA -0.233 4.507 4.740 0.000 0.000 0.194 156 N C 1.915 177.314 175.510 -0.184 0.000 1.057 156 N CA 2.587 55.540 53.050 -0.161 0.000 0.849 156 N CB -0.511 37.914 38.487 -0.104 0.000 1.044 156 N HN 0.721 nan 8.380 nan 0.000 0.424 157 Q N 0.368 120.084 119.800 -0.140 0.000 2.173 157 Q HA -0.158 4.182 4.340 0.000 0.000 0.208 157 Q C 2.279 178.186 176.000 -0.156 0.000 0.989 157 Q CA 1.149 56.881 55.803 -0.119 0.000 0.872 157 Q CB -0.194 28.495 28.738 -0.082 0.000 0.909 157 Q HN 0.435 nan 8.270 nan 0.000 0.420 158 L N 0.806 121.908 121.223 -0.201 0.000 2.156 158 L HA -0.129 4.211 4.340 0.000 0.000 0.208 158 L C 2.390 178.956 176.870 -0.506 0.000 1.095 158 L CA 1.157 55.860 54.840 -0.228 0.000 0.770 158 L CB -0.209 41.756 42.059 -0.157 0.000 0.914 158 L HN 0.287 nan 8.230 nan 0.000 0.439 159 S N -1.245 114.011 115.700 -0.739 0.000 2.507 159 S HA -0.108 4.362 4.470 0.000 0.000 0.235 159 S C 1.461 175.729 174.600 -0.553 0.000 0.988 159 S CA 0.817 58.285 58.200 -1.221 0.000 0.944 159 S CB -0.409 62.371 63.200 -0.699 0.000 0.762 159 S HN 0.515 nan 8.310 nan 0.000 0.526 160 N N 1.067 119.590 118.700 -0.295 0.000 2.402 160 N HA 0.234 4.974 4.740 0.000 0.000 0.174 160 N C 0.645 176.138 175.510 -0.028 0.000 1.027 160 N CA 0.134 53.113 53.050 -0.117 0.000 0.891 160 N CB -0.220 38.219 38.487 -0.080 0.000 1.016 160 N HN 0.411 nan 8.380 nan 0.000 0.439 161 L N 1.698 122.911 121.223 -0.017 0.000 2.498 161 L HA -0.038 4.302 4.340 0.000 0.000 0.293 161 L C 1.086 178.056 176.870 0.166 0.000 1.271 161 L CA -0.188 54.707 54.840 0.092 0.000 0.831 161 L CB 0.058 42.170 42.059 0.088 0.000 1.091 161 L HN 0.047 nan 8.230 nan 0.000 0.535 162 R N 1.188 121.842 120.500 0.258 0.000 2.489 162 R HA 0.242 4.582 4.340 0.000 0.000 0.287 162 R C 0.605 177.110 176.300 0.342 0.000 1.053 162 R CA 0.621 56.903 56.100 0.304 0.000 1.036 162 R CB 0.115 30.663 30.300 0.412 0.000 0.966 162 R HN 0.757 nan 8.270 nan 0.000 0.432 163 G N 3.681 112.642 108.800 0.267 0.000 2.273 163 G HA2 -0.340 3.620 3.960 0.000 0.000 0.280 163 G HA3 -0.340 3.620 3.960 0.000 0.000 0.280 163 G C -0.334 174.657 174.900 0.151 0.000 1.047 163 G CA 0.457 45.695 45.100 0.230 0.000 0.869 163 G HN 0.741 nan 8.290 nan 0.000 0.502 164 Y N -0.033 120.288 120.300 0.034 0.000 2.550 164 Y HA 0.424 4.974 4.550 0.000 0.000 0.343 164 Y C 0.411 176.302 175.900 -0.014 0.000 1.245 164 Y CA 0.207 58.302 58.100 -0.007 0.000 1.462 164 Y CB 0.892 39.360 38.460 0.014 0.000 1.340 164 Y HN 0.499 nan 8.280 nan 0.000 0.604 165 V N 3.989 123.422 119.914 -0.803 0.000 2.969 165 V HA 0.548 4.668 4.120 0.000 0.000 0.304 165 V C -0.850 174.696 176.094 -0.913 0.000 1.192 165 V CA -0.805 61.071 62.300 -0.708 0.000 0.962 165 V CB 1.474 33.101 31.823 -0.326 0.000 1.045 165 V HN 0.818 nan 8.190 nan 0.000 0.428 166 S N 1.409 116.680 115.700 -0.715 0.000 2.541 166 S HA 0.974 5.444 4.470 0.000 0.000 0.271 166 S C -0.491 173.836 174.600 -0.455 0.000 1.133 166 S CA 0.338 58.153 58.200 -0.642 0.000 0.876 166 S CB 2.015 64.924 63.200 -0.485 0.000 1.105 166 S HN 2.012 nan 8.310 nan 0.000 0.470 167 G N 1.965 110.475 108.800 -0.484 0.000 2.466 167 G HA2 0.435 4.395 3.960 0.000 0.000 0.291 167 G HA3 0.435 4.395 3.960 0.000 0.000 0.291 167 G C -1.971 172.693 174.900 -0.394 0.000 1.460 167 G CA -0.789 44.084 45.100 -0.379 0.000 0.791 167 G HN 0.728 nan 8.290 nan 0.000 0.505 168 Q N -0.066 119.473 119.800 -0.434 0.000 2.300 168 Q HA 0.228 4.568 4.340 0.000 0.000 0.280 168 Q C 1.475 177.220 176.000 -0.425 0.000 1.033 168 Q CA -0.121 55.372 55.803 -0.516 0.000 0.903 168 Q CB 1.923 30.028 28.738 -1.056 0.000 1.195 168 Q HN 0.363 nan 8.270 nan 0.000 0.386 169 V N 4.311 124.114 119.914 -0.184 0.000 2.636 169 V HA -0.215 3.905 4.120 0.000 0.000 0.258 169 V C 0.980 177.203 176.094 0.215 0.000 1.092 169 V CA 1.821 64.134 62.300 0.022 0.000 1.110 169 V CB -0.384 31.508 31.823 0.115 0.000 0.685 169 V HN 0.916 nan 8.190 nan 0.000 0.481 170 W N -1.550 119.807 121.300 0.095 0.000 3.325 170 W HA 0.540 5.200 4.660 0.000 0.000 0.370 170 W C 0.406 176.961 176.519 0.061 0.000 1.169 170 W CA 0.248 57.638 57.345 0.075 0.000 1.874 170 W CB -0.539 28.942 29.460 0.034 0.000 1.076 170 W HN 0.256 nan 8.180 nan 0.000 0.684 171 S N -0.241 115.368 115.700 -0.151 0.000 2.841 171 S HA 0.704 5.175 4.470 0.000 0.000 0.318 171 S C 0.888 175.470 174.600 -0.030 0.000 1.127 171 S CA 0.384 58.475 58.200 -0.182 0.000 0.883 171 S CB 1.101 64.004 63.200 -0.496 0.000 1.271 171 S HN 0.690 nan 8.310 nan 0.000 0.567 172 G N 0.637 109.395 108.800 -0.069 0.000 2.157 172 G HA2 -0.269 3.691 3.960 0.000 0.000 0.239 172 G HA3 -0.269 3.691 3.960 0.000 0.000 0.239 172 G C 0.862 175.714 174.900 -0.079 0.000 0.982 172 G CA 1.123 46.203 45.100 -0.032 0.000 0.650 172 G HN 1.544 nan 8.290 nan 0.000 0.527 173 S N -0.286 115.363 115.700 -0.084 0.000 2.507 173 S HA 0.321 4.791 4.470 0.000 0.000 0.235 173 S C 2.458 176.975 174.600 -0.138 0.000 0.988 173 S CA 1.357 59.494 58.200 -0.106 0.000 0.944 173 S CB -0.112 63.049 63.200 -0.065 0.000 0.762 173 S HN 1.712 nan 8.310 nan 0.000 0.526 174 A N 1.669 124.403 122.820 -0.143 0.000 2.015 174 A HA 0.287 4.608 4.320 0.000 0.000 0.219 174 A C 2.225 179.622 177.584 -0.311 0.000 1.163 174 A CA 1.097 53.023 52.037 -0.184 0.000 0.646 174 A CB -1.420 17.489 19.000 -0.153 0.000 0.806 174 A HN 0.656 nan 8.150 nan 0.000 0.448 175 G N -0.554 108.044 108.800 -0.338 0.000 2.776 175 G HA2 0.050 4.010 3.960 0.000 0.000 0.209 175 G HA3 0.050 4.010 3.960 0.000 0.000 0.209 175 G C 1.242 175.832 174.900 -0.518 0.000 1.145 175 G CA 0.737 45.491 45.100 -0.577 0.000 0.791 175 G HN 0.423 nan 8.290 nan 0.000 0.530 176 L N 1.816 122.841 121.223 -0.331 0.000 2.013 176 L HA -0.214 4.126 4.340 0.000 0.000 0.212 176 L C 3.034 179.769 176.870 -0.225 0.000 1.073 176 L CA 2.236 56.925 54.840 -0.251 0.000 0.753 176 L CB -1.019 40.920 42.059 -0.201 0.000 0.890 176 L HN 0.457 nan 8.230 nan 0.000 0.432 177 c N -1.512 116.932 118.600 -0.261 0.000 2.397 177 c HA -0.247 4.323 4.570 0.000 0.000 0.286 177 c C 2.506 176.613 174.090 0.028 0.000 1.308 177 c CA 0.826 57.068 56.329 -0.145 0.000 1.805 177 c CB -2.237 40.180 42.510 -0.156 0.000 1.952 177 c HN 0.571 nan 8.230 nan 0.000 0.518 178 F N 1.026 120.926 119.950 -0.084 0.000 2.149 178 F HA 0.095 4.622 4.527 0.000 0.000 0.294 178 F C 2.643 178.376 175.800 -0.111 0.000 1.095 178 F CA 1.102 59.053 58.000 -0.083 0.000 1.276 178 F CB -0.239 38.720 39.000 -0.069 0.000 1.023 178 F HN 0.152 nan 8.300 nan 0.000 0.480 179 I N 0.308 120.910 120.570 0.054 0.000 2.163 179 I HA -0.282 3.888 4.170 0.000 0.000 0.240 179 I C 1.861 177.909 176.117 -0.114 0.000 1.081 179 I CA 1.094 62.342 61.300 -0.087 0.000 1.353 179 I CB -0.627 37.226 38.000 -0.245 0.000 1.054 179 I HN 0.135 nan 8.210 nan 0.000 0.407 180 N N 1.009 119.641 118.700 -0.114 0.000 2.309 180 N HA -0.070 4.670 4.740 0.000 0.000 0.182 180 N C 1.396 176.871 175.510 -0.058 0.000 1.018 180 N CA 1.383 54.374 53.050 -0.099 0.000 0.876 180 N CB -0.199 38.229 38.487 -0.099 0.000 0.972 180 N HN 0.520 nan 8.380 nan 0.000 0.434 181 G N 0.896 109.680 108.800 -0.026 0.000 2.204 181 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 181 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 181 G C 0.339 175.236 174.900 -0.004 0.000 1.062 181 G CA 0.726 45.822 45.100 -0.005 0.000 0.798 181 G HN 0.585 nan 8.290 nan 0.000 0.496 182 T N -3.512 111.038 114.554 -0.006 0.000 2.880 182 T HA 0.830 5.180 4.350 0.000 0.000 0.279 182 T C 0.728 175.431 174.700 0.005 0.000 0.990 182 T CA 0.704 62.797 62.100 -0.012 0.000 0.938 182 T CB 1.092 69.941 68.868 -0.032 0.000 1.206 182 T HN 1.608 nan 8.240 nan 0.000 0.573 183 R N -0.760 119.739 120.500 -0.002 0.000 2.438 183 R HA 0.526 4.866 4.340 0.000 0.000 0.287 183 R C 0.293 176.595 176.300 0.003 0.000 1.077 183 R CA -0.663 55.441 56.100 0.007 0.000 1.034 183 R CB -1.267 29.032 30.300 -0.001 0.000 0.993 183 R HN 0.896 nan 8.270 nan 0.000 0.459 184 c N 2.027 120.642 118.600 0.025 0.000 2.452 184 c HA 0.737 5.307 4.570 0.000 0.000 0.379 184 c C 1.897 175.983 174.090 -0.007 0.000 1.275 184 c CA 0.418 56.753 56.329 0.010 0.000 2.056 184 c CB 0.799 43.360 42.510 0.085 0.000 2.506 184 c HN 1.129 nan 8.230 nan 0.000 0.560 185 S N 1.349 117.025 115.700 -0.038 0.000 3.530 185 S HA 0.303 4.773 4.470 0.000 0.000 0.180 185 S C 0.190 174.772 174.600 -0.030 0.000 0.889 185 S CA 0.329 58.509 58.200 -0.033 0.000 1.478 185 S CB -0.238 62.935 63.200 -0.045 0.000 0.612 185 S HN 0.756 nan 8.310 nan 0.000 0.615 186 D N 1.580 121.954 120.400 -0.043 0.000 2.456 186 D HA 0.362 5.002 4.640 0.000 0.000 0.219 186 D C 0.625 176.889 176.300 -0.060 0.000 1.126 186 D CA -0.065 53.913 54.000 -0.037 0.000 0.890 186 D CB 0.543 41.324 40.800 -0.032 0.000 1.025 186 D HN 0.325 nan 8.370 nan 0.000 0.511 187 T N -0.484 114.040 114.554 -0.050 0.000 3.235 187 T HA 0.157 4.507 4.350 0.000 0.000 0.251 187 T C 1.783 176.461 174.700 -0.037 0.000 1.060 187 T CA 0.308 62.362 62.100 -0.077 0.000 0.949 187 T CB 0.056 68.906 68.868 -0.030 0.000 1.020 187 T HN 0.198 nan 8.240 nan 0.000 0.564 188 S N 1.761 117.442 115.700 -0.032 0.000 2.481 188 S HA 0.000 4.470 4.470 0.000 0.000 0.231 188 S C 2.055 176.628 174.600 -0.046 0.000 0.996 188 S CA 1.349 59.534 58.200 -0.026 0.000 0.942 188 S CB -0.652 62.536 63.200 -0.020 0.000 0.768 188 S HN 0.628 nan 8.310 nan 0.000 0.520 189 T N -1.014 113.501 114.554 -0.065 0.000 3.105 189 T HA 0.671 5.021 4.350 0.000 0.000 0.253 189 T C 0.477 175.117 174.700 -0.099 0.000 1.047 189 T CA 0.464 62.514 62.100 -0.084 0.000 0.944 189 T CB -0.230 68.589 68.868 -0.082 0.000 1.016 189 T HN 0.421 nan 8.240 nan 0.000 0.544 190 A N 1.252 124.017 122.820 -0.092 0.000 2.316 190 A HA 0.722 5.042 4.320 0.000 0.000 0.284 190 A C -0.021 177.533 177.584 -0.050 0.000 1.115 190 A CA -0.782 51.200 52.037 -0.092 0.000 0.812 190 A CB 0.250 19.158 19.000 -0.154 0.000 1.064 190 A HN 0.619 nan 8.150 nan 0.000 0.489 191 I N 2.162 122.721 120.570 -0.017 0.000 2.361 191 I HA 0.377 4.547 4.170 0.000 0.000 0.282 191 I C 0.179 176.341 176.117 0.075 0.000 1.075 191 I CA 0.200 61.497 61.300 -0.006 0.000 1.205 191 I CB 0.661 38.659 38.000 -0.003 0.000 1.406 191 I HN 0.495 nan 8.210 nan 0.000 0.481 192 S N 3.656 119.407 115.700 0.085 0.000 2.535 192 S HA 0.589 5.059 4.470 0.000 0.000 0.272 192 S C -0.860 173.812 174.600 0.121 0.000 1.149 192 S CA -0.351 57.945 58.200 0.161 0.000 0.888 192 S CB 2.161 65.551 63.200 0.316 0.000 1.110 192 S HN 0.523 nan 8.310 nan 0.000 0.463 193 T N 1.641 116.268 114.554 0.121 0.000 2.901 193 T HA 0.853 5.203 4.350 0.000 0.000 0.293 193 T C -0.814 174.001 174.700 0.191 0.000 1.084 193 T CA -0.094 62.079 62.100 0.123 0.000 1.008 193 T CB 1.624 70.528 68.868 0.060 0.000 1.170 193 T HN 0.962 nan 8.240 nan 0.000 0.509 194 T N 0.838 115.528 114.554 0.226 0.000 2.916 194 T HA 0.665 5.015 4.350 0.000 0.000 0.292 194 T C -0.634 174.195 174.700 0.214 0.000 1.055 194 T CA -0.912 61.292 62.100 0.173 0.000 1.009 194 T CB 1.151 70.030 68.868 0.017 0.000 1.118 194 T HN 0.600 nan 8.240 nan 0.000 0.497 195 L N 2.274 123.458 121.223 -0.064 0.000 2.326 195 L HA 0.324 4.664 4.340 0.000 0.000 0.278 195 L C 0.277 177.046 176.870 -0.169 0.000 1.092 195 L CA -0.604 54.000 54.840 -0.393 0.000 0.810 195 L CB 0.813 42.562 42.059 -0.516 0.000 1.153 195 L HN 0.917 nan 8.230 nan 0.000 0.439 196 D N 4.513 124.842 120.400 -0.117 0.000 3.085 196 D HA -0.092 4.548 4.640 0.000 0.000 0.243 196 D C 1.459 177.742 176.300 -0.028 0.000 1.232 196 D CA -0.124 53.857 54.000 -0.032 0.000 0.913 196 D CB 0.414 41.221 40.800 0.011 0.000 1.108 196 D HN 0.375 nan 8.370 nan 0.000 0.468 197 V N 2.064 121.953 119.914 -0.042 0.000 2.409 197 V HA -0.404 3.716 4.120 0.000 0.000 0.261 197 V C 2.014 178.109 176.094 0.000 0.000 1.099 197 V CA 3.009 65.307 62.300 -0.004 0.000 1.100 197 V CB -0.750 31.080 31.823 0.012 0.000 0.677 197 V HN 0.551 nan 8.190 nan 0.000 0.460 198 S N -1.048 114.644 115.700 -0.012 0.000 2.537 198 S HA -0.062 4.408 4.470 0.000 0.000 0.240 198 S C 1.129 175.719 174.600 -0.017 0.000 0.981 198 S CA 1.195 59.385 58.200 -0.017 0.000 0.948 198 S CB -0.306 62.884 63.200 -0.017 0.000 0.759 198 S HN 0.828 nan 8.310 nan 0.000 0.531 199 K N 0.523 120.914 120.400 -0.015 0.000 3.320 199 K HA 0.369 4.689 4.320 0.000 0.000 0.194 199 K C -1.439 175.149 176.600 -0.020 0.000 1.085 199 K CA -0.260 56.009 56.287 -0.030 0.000 0.901 199 K CB 0.616 33.079 32.500 -0.062 0.000 0.765 199 K HN 0.086 nan 8.250 nan 0.000 0.480 200 L N -0.623 120.625 121.223 0.042 0.000 2.400 200 L HA 0.449 4.789 4.340 0.000 0.000 0.264 200 L C 1.962 178.900 176.870 0.114 0.000 1.061 200 L CA 0.085 54.999 54.840 0.122 0.000 0.799 200 L CB 0.232 42.419 42.059 0.213 0.000 1.240 200 L HN 0.270 nan 8.230 nan 0.000 0.461 201 G N 0.705 109.613 108.800 0.180 0.000 2.764 201 G HA2 -0.206 3.755 3.960 0.000 0.000 0.219 201 G HA3 -0.206 3.755 3.960 0.000 0.000 0.219 201 G C 0.389 175.291 174.900 0.003 0.000 1.259 201 G CA 1.254 46.415 45.100 0.102 0.000 0.793 201 G HN 0.688 nan 8.290 nan 0.000 0.633 202 K N -1.444 118.900 120.400 -0.093 0.000 2.378 202 K HA 0.622 4.942 4.320 0.000 0.000 0.244 202 K C 0.659 177.152 176.600 -0.178 0.000 1.039 202 K CA -0.938 55.230 56.287 -0.198 0.000 0.863 202 K CB 2.218 34.519 32.500 -0.332 0.000 1.326 202 K HN 0.032 nan 8.250 nan 0.000 0.460 203 K N 0.118 120.400 120.400 -0.198 0.000 2.067 203 K HA 0.067 4.387 4.320 0.000 0.000 0.203 203 K C -0.534 175.762 176.600 -0.507 0.000 1.048 203 K CA 0.695 56.776 56.287 -0.343 0.000 0.954 203 K CB 0.158 32.383 32.500 -0.459 0.000 0.737 203 K HN 0.510 nan 8.250 nan 0.000 0.444 204 W N 0.720 121.895 121.300 -0.209 0.000 2.314 204 W HA 0.316 4.976 4.660 0.000 0.000 0.310 204 W C -0.759 175.533 176.519 -0.378 0.000 1.075 204 W CA -0.818 56.376 57.345 -0.252 0.000 1.253 204 W CB 0.420 29.782 29.460 -0.164 0.000 1.238 204 W HN -0.027 nan 8.180 nan 0.000 0.440 205 Y N 4.086 124.166 120.300 -0.366 0.000 2.496 205 Y HA 0.483 5.033 4.550 0.000 0.000 0.331 205 Y C -1.662 174.149 175.900 -0.147 0.000 1.140 205 Y CA -2.668 55.239 58.100 -0.321 0.000 1.166 205 Y CB 1.361 39.526 38.460 -0.492 0.000 1.249 205 Y HN 0.111 nan 8.280 nan 0.000 0.479 206 P HA 0.042 nan 4.420 nan 0.000 0.288 206 P C -1.375 176.232 177.300 0.512 0.000 1.267 206 P CA -0.362 62.945 63.100 0.345 0.000 0.815 206 P CB 0.949 32.791 31.700 0.236 0.000 0.989 207 Y N 3.389 123.894 120.300 0.341 0.000 2.569 207 Y HA 0.210 4.760 4.550 0.000 0.000 0.332 207 Y C 0.096 176.094 175.900 0.163 0.000 1.120 207 Y CA 0.511 58.733 58.100 0.203 0.000 1.416 207 Y CB 0.153 38.688 38.460 0.125 0.000 1.210 207 Y HN 0.215 nan 8.280 nan 0.000 0.528 208 K N 3.055 123.514 120.400 0.100 0.000 2.267 208 K HA 0.457 4.777 4.320 0.000 0.000 0.246 208 K C -0.800 175.814 176.600 0.023 0.000 0.954 208 K CA -0.680 55.696 56.287 0.148 0.000 0.824 208 K CB 1.438 34.016 32.500 0.130 0.000 1.167 208 K HN 0.671 nan 8.250 nan 0.000 0.431 209 T N -1.221 113.367 114.554 0.057 0.000 2.867 209 T HA 0.218 4.568 4.350 0.000 0.000 0.282 209 T C 1.200 175.614 174.700 -0.477 0.000 1.000 209 T CA -0.155 61.819 62.100 -0.211 0.000 1.042 209 T CB 1.445 70.349 68.868 0.060 0.000 0.973 209 T HN 0.518 nan 8.240 nan 0.000 0.465 210 S N 3.235 118.249 115.700 -1.144 0.000 2.368 210 S HA -0.254 4.216 4.470 0.000 0.000 0.226 210 S C 2.387 176.884 174.600 -0.172 0.000 1.044 210 S CA 1.243 59.102 58.200 -0.568 0.000 1.062 210 S CB -1.407 61.463 63.200 -0.549 0.000 0.931 210 S HN 1.175 nan 8.310 nan 0.000 0.440 211 A N 2.315 125.040 122.820 -0.159 0.000 1.859 211 A HA -0.253 4.067 4.320 0.000 0.000 0.218 211 A C 2.050 179.637 177.584 0.005 0.000 1.209 211 A CA 2.353 54.372 52.037 -0.030 0.000 0.639 211 A CB -1.649 17.352 19.000 0.001 0.000 0.835 211 A HN 0.622 nan 8.150 nan 0.000 0.450 212 D N -2.431 117.977 120.400 0.013 0.000 2.123 212 D HA -0.203 4.437 4.640 0.000 0.000 0.196 212 D C 1.755 178.083 176.300 0.046 0.000 0.992 212 D CA 1.676 55.696 54.000 0.034 0.000 0.833 212 D CB -0.270 40.563 40.800 0.056 0.000 0.954 212 D HN 0.550 nan 8.370 nan 0.000 0.455 213 Y N 0.821 121.087 120.300 -0.057 0.000 2.097 213 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 213 Y C 2.177 178.059 175.900 -0.031 0.000 1.152 213 Y CA 2.320 60.395 58.100 -0.041 0.000 1.136 213 Y CB -0.770 37.645 38.460 -0.075 0.000 0.975 213 Y HN 0.022 nan 8.280 nan 0.000 0.498 214 A N -0.518 122.346 122.820 0.073 0.000 1.883 214 A HA -0.245 4.075 4.320 0.000 0.000 0.217 214 A C 2.240 179.774 177.584 -0.084 0.000 1.186 214 A CA 2.525 54.555 52.037 -0.013 0.000 0.624 214 A CB -1.503 17.532 19.000 0.057 0.000 0.822 214 A HN 0.560 nan 8.150 nan 0.000 0.444 215 T N 0.117 114.642 114.554 -0.049 0.000 2.720 215 T HA -0.075 4.275 4.350 0.000 0.000 0.268 215 T C 2.153 176.808 174.700 -0.076 0.000 1.037 215 T CA 1.768 63.841 62.100 -0.045 0.000 1.144 215 T CB -0.411 68.445 68.868 -0.019 0.000 0.864 215 T HN 0.630 nan 8.240 nan 0.000 0.444 216 A N 0.676 123.427 122.820 -0.116 0.000 1.872 216 A HA 0.027 4.347 4.320 0.000 0.000 0.214 216 A C 2.542 180.016 177.584 -0.183 0.000 1.187 216 A CA 1.008 52.966 52.037 -0.133 0.000 0.614 216 A CB -0.843 18.077 19.000 -0.133 0.000 0.826 216 A HN 0.348 nan 8.150 nan 0.000 0.442 217 V N 0.223 119.949 119.914 -0.313 0.000 2.594 217 V HA -0.174 3.946 4.120 0.000 0.000 0.253 217 V C 2.726 178.734 176.094 -0.143 0.000 1.069 217 V CA 1.709 63.836 62.300 -0.288 0.000 1.082 217 V CB -1.318 30.248 31.823 -0.429 0.000 0.680 217 V HN 0.623 nan 8.190 nan 0.000 0.469 218 G N -0.126 108.606 108.800 -0.113 0.000 2.442 218 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 218 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 218 G C 1.601 176.472 174.900 -0.049 0.000 1.141 218 G CA 1.285 46.348 45.100 -0.062 0.000 0.763 218 G HN 0.415 nan 8.290 nan 0.000 0.554 219 V N 0.270 120.151 119.914 -0.055 0.000 2.244 219 V HA 0.064 4.184 4.120 0.000 0.000 0.244 219 V C 0.724 176.796 176.094 -0.036 0.000 1.042 219 V CA 1.929 64.205 62.300 -0.039 0.000 1.006 219 V CB -0.282 31.518 31.823 -0.038 0.000 0.641 219 V HN 0.472 nan 8.190 nan 0.000 0.446 220 D N -2.764 117.608 120.400 -0.047 0.000 2.688 220 D HA 0.180 4.820 4.640 0.000 0.000 0.210 220 D C 0.228 176.499 176.300 -0.049 0.000 1.333 220 D CA 0.190 54.169 54.000 -0.036 0.000 0.920 220 D CB 1.749 42.536 40.800 -0.022 0.000 1.554 220 D HN -0.097 nan 8.370 nan 0.000 0.579 221 V N 4.654 124.542 119.914 -0.043 0.000 2.313 221 V HA -0.281 3.839 4.120 0.000 0.000 0.253 221 V C 1.499 177.579 176.094 -0.024 0.000 1.070 221 V CA 2.322 64.596 62.300 -0.044 0.000 1.057 221 V CB -0.481 31.336 31.823 -0.010 0.000 0.653 221 V HN 0.705 nan 8.190 nan 0.000 0.450 222 N N -0.004 118.694 118.700 -0.004 0.000 2.430 222 N HA -0.102 4.638 4.740 0.000 0.000 0.186 222 N C 1.542 177.061 175.510 0.015 0.000 1.032 222 N CA 1.897 54.957 53.050 0.015 0.000 0.893 222 N CB -0.378 38.118 38.487 0.016 0.000 0.957 222 N HN 0.592 nan 8.380 nan 0.000 0.442 223 I N 0.582 121.145 120.570 -0.013 0.000 3.083 223 I HA -0.140 4.030 4.170 0.000 0.000 0.273 223 I C 2.079 178.200 176.117 0.005 0.000 1.297 223 I CA 0.135 61.429 61.300 -0.011 0.000 1.452 223 I CB -0.105 37.871 38.000 -0.041 0.000 1.078 223 I HN 0.040 nan 8.210 nan 0.000 0.484 224 A N 0.360 123.185 122.820 0.009 0.000 1.970 224 A HA -0.105 4.215 4.320 0.000 0.000 0.216 224 A C 2.323 180.021 177.584 0.190 0.000 1.170 224 A CA 1.478 53.573 52.037 0.097 0.000 0.645 224 A CB -0.737 18.328 19.000 0.109 0.000 0.816 224 A HN 0.302 nan 8.150 nan 0.000 0.447 225 T N 1.037 115.679 114.554 0.147 0.000 2.760 225 T HA -0.097 4.253 4.350 0.000 0.000 0.269 225 T C -0.448 174.382 174.700 0.216 0.000 1.047 225 T CA 1.814 64.018 62.100 0.173 0.000 1.139 225 T CB -0.753 68.189 68.868 0.123 0.000 0.855 225 T HN 0.575 nan 8.240 nan 0.000 0.471 226 P HA 0.279 nan 4.420 nan 0.000 0.261 226 P C 0.941 178.391 177.300 0.251 0.000 1.268 226 P CA 0.370 63.561 63.100 0.151 0.000 0.833 226 P CB 0.076 31.820 31.700 0.072 0.000 1.231 227 L N -1.199 120.219 121.223 0.324 0.000 2.500 227 L HA 0.270 4.610 4.340 0.000 0.000 0.219 227 L C 0.977 178.076 176.870 0.383 0.000 1.057 227 L CA 0.248 55.310 54.840 0.369 0.000 0.854 227 L CB 0.450 42.713 42.059 0.341 0.000 1.078 227 L HN -0.209 nan 8.230 nan 0.000 0.480 228 V N 0.853 120.942 119.914 0.291 0.000 2.709 228 V HA 0.365 4.485 4.120 0.000 0.000 0.308 228 V C -1.760 174.295 176.094 -0.065 0.000 1.062 228 V CA -1.518 60.797 62.300 0.025 0.000 0.901 228 V CB 2.421 34.258 31.823 0.024 0.000 1.003 228 V HN -0.152 nan 8.190 nan 0.000 0.425 229 P HA 0.193 nan 4.420 nan 0.000 0.217 229 P C 0.188 177.483 177.300 -0.008 0.000 1.154 229 P CA 1.511 64.483 63.100 -0.215 0.000 0.841 229 P CB 0.641 32.114 31.700 -0.378 0.000 0.788 230 A N -0.945 121.815 122.820 -0.099 0.000 2.511 230 A HA 0.648 4.968 4.320 0.000 0.000 0.293 230 A C -1.303 176.202 177.584 -0.133 0.000 1.098 230 A CA -0.853 51.057 52.037 -0.213 0.000 0.643 230 A CB 0.914 19.571 19.000 -0.572 0.000 1.302 230 A HN 0.186 nan 8.150 nan 0.000 0.446 231 R N -0.146 120.286 120.500 -0.112 0.000 2.725 231 R HA 0.782 5.122 4.340 0.000 0.000 0.277 231 R C -1.753 174.595 176.300 0.080 0.000 0.987 231 R CA -0.699 55.396 56.100 -0.009 0.000 0.901 231 R CB 1.457 31.740 30.300 -0.027 0.000 1.207 231 R HN 0.872 nan 8.270 nan 0.000 0.463 232 L N 2.577 123.800 121.223 0.000 0.000 2.312 232 L HA 0.450 4.790 4.340 0.000 0.000 0.281 232 L C -1.045 175.680 176.870 -0.241 0.000 1.070 232 L CA -0.323 54.377 54.840 -0.234 0.000 0.805 232 L CB 1.783 43.540 42.059 -0.504 0.000 1.174 232 L HN 0.554 nan 8.230 nan 0.000 0.434 233 V N 6.322 126.078 119.914 -0.263 0.000 2.581 233 V HA 0.543 4.663 4.120 0.000 0.000 0.303 233 V C -0.066 175.924 176.094 -0.174 0.000 1.041 233 V CA -0.501 61.699 62.300 -0.167 0.000 0.907 233 V CB 1.706 33.467 31.823 -0.105 0.000 0.994 233 V HN 0.623 nan 8.190 nan 0.000 0.442 234 I N 3.212 123.708 120.570 -0.124 0.000 2.534 234 I HA 0.748 4.918 4.170 0.000 0.000 0.288 234 I C -0.179 175.909 176.117 -0.049 0.000 1.077 234 I CA -0.594 60.645 61.300 -0.102 0.000 1.051 234 I CB 2.038 39.962 38.000 -0.128 0.000 1.234 234 I HN 0.690 nan 8.210 nan 0.000 0.425 235 A N 7.491 130.311 122.820 0.000 0.000 2.365 235 A HA 0.957 5.277 4.320 0.000 0.000 0.318 235 A C -1.129 176.499 177.584 0.073 0.000 1.091 235 A CA -0.483 51.569 52.037 0.024 0.000 0.763 235 A CB 1.413 20.416 19.000 0.004 0.000 1.248 235 A HN 0.698 nan 8.150 nan 0.000 0.442 236 L N 3.371 124.619 121.223 0.041 0.000 2.441 236 L HA 0.673 5.013 4.340 0.000 0.000 0.270 236 L C -0.445 176.450 176.870 0.041 0.000 0.973 236 L CA -0.321 54.545 54.840 0.044 0.000 0.842 236 L CB 1.546 43.607 42.059 0.004 0.000 1.239 236 L HN 0.910 nan 8.230 nan 0.000 0.406 237 L N -1.020 120.243 121.223 0.066 0.000 2.630 237 L HA 0.722 5.062 4.340 0.000 0.000 0.249 237 L C -0.911 175.994 176.870 0.060 0.000 1.130 237 L CA -0.798 54.070 54.840 0.046 0.000 0.987 237 L CB 1.598 43.671 42.059 0.024 0.000 1.575 237 L HN 0.410 nan 8.230 nan 0.000 0.386 238 D N -0.155 120.274 120.400 0.049 0.000 2.945 238 D HA -0.119 4.521 4.640 0.000 0.000 0.225 238 D C 0.295 176.628 176.300 0.054 0.000 1.158 238 D CA 1.311 55.343 54.000 0.054 0.000 0.805 238 D CB -1.352 39.491 40.800 0.072 0.000 1.098 238 D HN 1.038 nan 8.370 nan 0.000 0.426 239 G N -0.582 108.245 108.800 0.046 0.000 2.535 239 G HA2 0.480 4.440 3.960 0.000 0.000 0.303 239 G HA3 0.480 4.440 3.960 0.000 0.000 0.303 239 G C 0.950 175.873 174.900 0.037 0.000 1.237 239 G CA 0.251 45.379 45.100 0.047 0.000 0.986 239 G HN 0.151 nan 8.290 nan 0.000 0.494 240 S N -2.038 113.683 115.700 0.035 0.000 2.512 240 S HA 0.496 4.966 4.470 0.000 0.000 0.216 240 S C 1.147 175.759 174.600 0.019 0.000 1.006 240 S CA 0.551 58.767 58.200 0.026 0.000 0.915 240 S CB 0.050 63.264 63.200 0.023 0.000 0.824 240 S HN 1.104 nan 8.310 nan 0.000 0.497 241 S N 0.697 116.410 115.700 0.020 0.000 2.607 241 S HA 0.746 5.216 4.470 0.000 0.000 0.303 241 S C 0.641 175.250 174.600 0.015 0.000 1.086 241 S CA -0.667 57.543 58.200 0.016 0.000 0.995 241 S CB 1.233 64.442 63.200 0.016 0.000 1.084 241 S HN 0.036 nan 8.310 nan 0.000 0.507 242 S N 0.681 116.388 115.700 0.012 0.000 2.496 242 S HA 0.120 4.590 4.470 0.000 0.000 0.224 242 S C 0.436 175.043 174.600 0.011 0.000 0.996 242 S CA 0.483 58.689 58.200 0.010 0.000 0.927 242 S CB 0.099 63.304 63.200 0.008 0.000 0.774 242 S HN 0.770 nan 8.310 nan 0.000 0.524 243 T N 2.760 117.321 114.554 0.012 0.000 2.794 243 T HA 0.627 4.977 4.350 0.000 0.000 0.280 243 T C 0.112 174.822 174.700 0.015 0.000 0.987 243 T CA -0.618 61.489 62.100 0.012 0.000 0.993 243 T CB 1.498 70.373 68.868 0.011 0.000 0.939 243 T HN 0.266 nan 8.240 nan 0.000 0.449 244 A N 3.200 126.029 122.820 0.016 0.000 2.586 244 A HA 0.407 4.727 4.320 0.000 0.000 0.231 244 A C 0.158 177.756 177.584 0.024 0.000 1.055 244 A CA -0.045 52.004 52.037 0.020 0.000 0.756 244 A CB -0.104 18.907 19.000 0.019 0.000 0.988 244 A HN 0.700 nan 8.150 nan 0.000 0.509 245 V N 1.072 121.005 119.914 0.031 0.000 2.914 245 V HA 0.630 4.750 4.120 0.000 0.000 0.314 245 V C 0.650 176.771 176.094 0.045 0.000 1.084 245 V CA -0.472 61.849 62.300 0.035 0.000 0.963 245 V CB 1.667 33.513 31.823 0.038 0.000 1.025 245 V HN 1.364 nan 8.190 nan 0.000 0.432 246 A N 1.946 124.792 122.820 0.043 0.000 2.505 246 A HA 0.580 4.900 4.320 0.000 0.000 0.271 246 A C 0.990 178.619 177.584 0.076 0.000 1.112 246 A CA 0.707 52.774 52.037 0.051 0.000 0.781 246 A CB 0.009 19.033 19.000 0.039 0.000 1.059 246 A HN 1.387 nan 8.150 nan 0.000 0.508 247 A N 2.916 125.796 122.820 0.100 0.000 1.963 247 A HA 0.684 5.004 4.320 0.000 0.000 0.211 247 A C 1.215 178.914 177.584 0.192 0.000 1.380 247 A CA 1.331 53.464 52.037 0.159 0.000 0.690 247 A CB -0.237 18.864 19.000 0.169 0.000 1.060 247 A HN 1.896 nan 8.150 nan 0.000 0.498 248 G N -1.057 107.853 108.800 0.182 0.000 2.529 248 G HA2 0.538 4.498 3.960 0.000 0.000 0.238 248 G HA3 0.538 4.498 3.960 0.000 0.000 0.238 248 G C -1.515 173.402 174.900 0.028 0.000 1.207 248 G CA -0.190 44.927 45.100 0.029 0.000 0.928 248 G HN 0.850 nan 8.290 nan 0.000 0.495 249 R N -1.053 119.394 120.500 -0.087 0.000 2.629 249 R HA 0.649 4.990 4.340 0.000 0.000 0.266 249 R C -1.658 174.648 176.300 0.011 0.000 1.051 249 R CA -0.911 55.174 56.100 -0.024 0.000 0.895 249 R CB 1.429 31.686 30.300 -0.071 0.000 1.246 249 R HN 0.436 nan 8.270 nan 0.000 0.459 250 I N 2.282 122.872 120.570 0.034 0.000 2.378 250 I HA 0.370 4.540 4.170 0.000 0.000 0.291 250 I C -0.967 175.177 176.117 0.045 0.000 0.992 250 I CA -1.025 60.357 61.300 0.137 0.000 1.154 250 I CB 1.205 39.304 38.000 0.166 0.000 1.315 250 I HN 0.486 nan 8.210 nan 0.000 0.448 251 Y N 4.695 125.045 120.300 0.083 0.000 2.360 251 Y HA 0.394 4.944 4.550 0.000 0.000 0.337 251 Y C 0.125 176.065 175.900 0.067 0.000 1.039 251 Y CA -0.536 57.596 58.100 0.053 0.000 1.109 251 Y CB 1.788 40.243 38.460 -0.009 0.000 1.201 251 Y HN 0.505 nan 8.280 nan 0.000 0.458 252 C N 2.628 122.029 119.300 0.168 0.000 2.329 252 C HA 0.763 5.223 4.460 0.000 0.000 0.329 252 C C -0.405 174.552 174.990 -0.056 0.000 1.275 252 C CA -0.156 58.858 59.018 -0.007 0.000 1.726 252 C CB -0.482 27.228 27.740 -0.050 0.000 2.291 252 C HN 0.878 nan 8.230 nan 0.000 0.514 253 T N 6.337 120.802 114.554 -0.148 0.000 2.833 253 T HA 0.528 4.879 4.350 0.000 0.000 0.297 253 T C -0.998 173.574 174.700 -0.213 0.000 1.015 253 T CA -0.094 61.867 62.100 -0.231 0.000 0.963 253 T CB 0.396 69.169 68.868 -0.159 0.000 0.955 253 T HN 0.717 nan 8.240 nan 0.000 0.449 254 Y N -0.287 119.968 120.300 -0.076 0.000 2.633 254 Y HA 0.891 5.441 4.550 0.000 0.000 0.339 254 Y C -0.458 175.491 175.900 0.082 0.000 1.045 254 Y CA -1.477 56.599 58.100 -0.039 0.000 1.098 254 Y CB 1.127 39.573 38.460 -0.024 0.000 1.296 254 Y HN 0.321 nan 8.280 nan 0.000 0.494 255 T N 3.554 118.344 114.554 0.393 0.000 2.949 255 T HA 0.520 4.870 4.350 0.000 0.000 0.300 255 T C -1.312 173.615 174.700 0.379 0.000 0.988 255 T CA -0.402 61.882 62.100 0.306 0.000 0.993 255 T CB 0.686 69.638 68.868 0.139 0.000 0.984 255 T HN 0.799 nan 8.240 nan 0.000 0.442 256 I N 2.257 123.027 120.570 0.333 0.000 2.892 256 I HA 0.505 4.675 4.170 0.000 0.000 0.306 256 I C -1.108 175.038 176.117 0.049 0.000 1.078 256 I CA -0.965 60.441 61.300 0.178 0.000 1.032 256 I CB 2.266 40.291 38.000 0.043 0.000 1.229 256 I HN 0.497 nan 8.210 nan 0.000 0.435 257 Q N 6.774 126.577 119.800 0.004 0.000 2.333 257 Q HA 0.551 4.891 4.340 0.000 0.000 0.265 257 Q C -1.430 174.600 176.000 0.050 0.000 0.989 257 Q CA -0.561 55.259 55.803 0.028 0.000 0.842 257 Q CB 2.401 31.189 28.738 0.085 0.000 1.262 257 Q HN 0.538 nan 8.270 nan 0.000 0.451 258 M N 4.316 123.827 119.600 -0.148 0.000 2.383 258 M HA 0.633 5.113 4.480 0.000 0.000 0.325 258 M C -0.434 175.714 176.300 -0.253 0.000 1.092 258 M CA -0.712 54.414 55.300 -0.290 0.000 0.961 258 M CB 1.547 33.604 32.600 -0.904 0.000 1.672 258 M HN 0.585 nan 8.290 nan 0.000 0.438 259 I N -1.634 118.974 120.570 0.063 0.000 3.174 259 I HA 0.555 4.725 4.170 0.000 0.000 0.313 259 I C -1.033 175.262 176.117 0.295 0.000 1.155 259 I CA -0.963 60.425 61.300 0.146 0.000 0.977 259 I CB 2.156 40.072 38.000 -0.141 0.000 1.248 259 I HN 0.868 nan 8.210 nan 0.000 0.453 260 E N -0.566 119.743 120.200 0.182 0.000 2.513 260 E HA -0.140 4.210 4.350 0.000 0.000 0.156 260 E C -2.397 174.251 176.600 0.081 0.000 1.740 260 E CA -0.337 56.117 56.400 0.090 0.000 0.646 260 E CB -1.673 28.030 29.700 0.005 0.000 1.080 260 E HN 0.487 nan 8.360 nan 0.000 0.345 261 P HA -0.037 nan 4.420 nan 0.000 0.267 261 P C -0.085 177.103 177.300 -0.186 0.000 1.195 261 P CA 0.506 63.443 63.100 -0.272 0.000 0.773 261 P CB 0.857 32.374 31.700 -0.305 0.000 0.837 262 T N 0.143 114.551 114.554 -0.244 0.000 2.886 262 T HA 0.581 4.931 4.350 0.000 0.000 0.330 262 T C -1.474 173.103 174.700 -0.205 0.000 1.488 262 T CA -0.595 61.403 62.100 -0.170 0.000 1.054 262 T CB 0.472 69.271 68.868 -0.116 0.000 1.348 262 T HN 0.331 nan 8.240 nan 0.000 0.489 263 A N 2.190 124.917 122.820 -0.155 0.000 2.477 263 A HA 0.463 4.783 4.320 0.000 0.000 0.246 263 A C 1.755 179.245 177.584 -0.156 0.000 1.078 263 A CA 0.677 52.624 52.037 -0.151 0.000 0.770 263 A CB 0.104 19.040 19.000 -0.107 0.000 1.011 263 A HN 1.168 nan 8.150 nan 0.000 0.494 264 S N 2.149 117.746 115.700 -0.171 0.000 2.420 264 S HA -0.170 4.300 4.470 0.000 0.000 0.237 264 S C 1.880 176.405 174.600 -0.125 0.000 1.023 264 S CA 2.018 60.114 58.200 -0.172 0.000 0.991 264 S CB -0.353 62.753 63.200 -0.158 0.000 0.792 264 S HN 1.191 nan 8.310 nan 0.000 0.488 265 A N 0.243 123.009 122.820 -0.091 0.000 2.016 265 A HA 0.214 4.535 4.320 0.000 0.000 0.217 265 A C 1.894 179.450 177.584 -0.047 0.000 1.162 265 A CA 0.801 52.803 52.037 -0.057 0.000 0.662 265 A CB -0.404 18.569 19.000 -0.046 0.000 0.812 265 A HN 0.512 nan 8.150 nan 0.000 0.450 266 L N 0.029 121.216 121.223 -0.059 0.000 2.418 266 L HA 0.113 4.453 4.340 0.000 0.000 0.218 266 L C 0.775 177.624 176.870 -0.036 0.000 1.125 266 L CA 0.418 55.233 54.840 -0.042 0.000 0.835 266 L CB -0.653 41.378 42.059 -0.047 0.000 0.953 266 L HN 0.289 nan 8.230 nan 0.000 0.454 267 N N 0.960 119.620 118.700 -0.067 0.000 2.452 267 N HA 0.021 4.761 4.740 0.000 0.000 0.266 267 N C -0.509 175.008 175.510 0.012 0.000 1.175 267 N CA 0.378 53.389 53.050 -0.065 0.000 0.945 267 N CB 0.248 38.601 38.487 -0.223 0.000 1.063 267 N HN 0.188 nan 8.380 nan 0.000 0.472 268 N N 0.000 118.744 118.700 0.073 0.000 1.763 268 N HA 0.000 4.740 4.740 0.000 0.000 0.220 268 N CA 0.000 53.118 53.050 0.114 0.000 0.885 268 N CB 0.000 38.531 38.487 0.074 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667