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 3mln_1_B DATA FIRST_RESID 35 DATA SEQUENCE GVLDANTAAQ SGVGLARAHF EKQPPSNLRK SNFFHFVLAL YDRQGQPVEI DATA SEQUENCE ERTAFVGFVE KEKEANSEKT NNGIHYRLQL LYSNGIRTEQ DFYVRLIDSM DATA SEQUENCE TKQAIVYEGQ DKNPEMCRVL LTHEIMCSRC CDKKSCGNRN ETPSDPVIID DATA SEQUENCE RFFLKFFLKC NQNCLKNAGN PRDMRRFQVV VSTTVNVDGH VLAVSDNMFV DATA SEQUENCE HNNSKHGENL YFQ 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.981 3.960 0.034 0.000 0.244 35 G C 0.000 174.907 174.900 0.011 0.000 0.946 35 G CA 0.000 45.103 45.100 0.005 0.000 0.502 36 V N 2.726 122.647 119.914 0.011 0.000 2.585 36 V HA 0.246 4.386 4.120 0.034 0.000 0.296 36 V C 0.820 176.927 176.094 0.022 0.000 1.035 36 V CA 0.104 62.415 62.300 0.020 0.000 1.084 36 V CB 0.798 32.630 31.823 0.015 0.000 0.953 36 V HN 0.577 nan 8.190 nan 0.000 0.483 37 L N 3.913 125.155 121.223 0.031 0.000 2.360 37 L HA 0.463 4.823 4.340 0.034 0.000 0.271 37 L C 0.208 177.100 176.870 0.038 0.000 1.057 37 L CA -0.940 53.916 54.840 0.027 0.000 0.803 37 L CB 1.558 43.627 42.059 0.017 0.000 1.207 37 L HN 0.809 nan 8.230 nan 0.000 0.445 38 D N 0.597 121.017 120.400 0.033 0.000 2.368 38 D HA 0.192 4.853 4.640 0.034 0.000 0.240 38 D C 0.887 177.218 176.300 0.051 0.000 1.169 38 D CA -0.075 53.952 54.000 0.045 0.000 0.906 38 D CB 1.043 41.867 40.800 0.039 0.000 1.187 38 D HN 0.565 nan 8.370 nan 0.000 0.435 39 A N 1.945 124.809 122.820 0.072 0.000 1.948 39 A HA -0.302 4.039 4.320 0.034 0.000 0.220 39 A C 1.822 179.435 177.584 0.049 0.000 1.177 39 A CA 1.758 53.845 52.037 0.083 0.000 0.636 39 A CB -0.857 18.214 19.000 0.118 0.000 0.815 39 A HN 0.638 nan 8.150 nan 0.000 0.449 40 N N -0.652 118.074 118.700 0.042 0.000 2.171 40 N HA -0.059 4.701 4.740 0.034 0.000 0.184 40 N C 1.709 177.224 175.510 0.008 0.000 1.021 40 N CA 1.759 54.824 53.050 0.026 0.000 0.854 40 N CB -0.748 37.755 38.487 0.028 0.000 0.994 40 N HN 0.451 nan 8.380 nan 0.000 0.426 41 T N 0.388 114.947 114.554 0.008 0.000 2.684 41 T HA -0.133 4.237 4.350 0.034 0.000 0.267 41 T C 1.886 176.574 174.700 -0.019 0.000 1.036 41 T CA 1.529 63.628 62.100 -0.002 0.000 1.148 41 T CB -0.435 68.434 68.868 0.002 0.000 0.863 41 T HN 0.351 nan 8.240 nan 0.000 0.436 42 A N 1.113 123.916 122.820 -0.028 0.000 1.968 42 A HA 0.327 4.667 4.320 0.034 0.000 0.217 42 A C 2.589 180.119 177.584 -0.089 0.000 1.169 42 A CA 1.476 53.471 52.037 -0.071 0.000 0.638 42 A CB -0.880 18.060 19.000 -0.099 0.000 0.812 42 A HN 0.494 nan 8.150 nan 0.000 0.446 43 A N -1.061 121.726 122.820 -0.054 0.000 2.019 43 A HA -0.159 4.181 4.320 0.034 0.000 0.219 43 A C 2.001 179.562 177.584 -0.038 0.000 1.164 43 A CA 1.472 53.483 52.037 -0.044 0.000 0.644 43 A CB -0.382 18.612 19.000 -0.010 0.000 0.805 43 A HN 0.459 nan 8.150 nan 0.000 0.449 44 Q N 0.041 119.822 119.800 -0.032 0.000 2.226 44 Q HA -0.055 4.305 4.340 0.034 0.000 0.204 44 Q C 1.498 177.480 176.000 -0.032 0.000 0.975 44 Q CA 1.503 57.291 55.803 -0.025 0.000 0.866 44 Q CB -0.276 28.451 28.738 -0.018 0.000 0.915 44 Q HN 0.612 nan 8.270 nan 0.000 0.440 45 S N -1.110 114.562 115.700 -0.046 0.000 2.577 45 S HA 0.269 4.759 4.470 0.034 0.000 0.219 45 S C 0.975 175.541 174.600 -0.057 0.000 0.962 45 S CA 0.433 58.604 58.200 -0.048 0.000 0.921 45 S CB 0.734 63.901 63.200 -0.055 0.000 0.789 45 S HN 0.529 nan 8.310 nan 0.000 0.497 46 G N 1.261 110.026 108.800 -0.059 0.000 2.147 46 G HA2 -0.232 3.748 3.960 0.034 0.000 0.244 46 G HA3 -0.232 3.748 3.960 0.034 0.000 0.244 46 G C -0.057 174.785 174.900 -0.096 0.000 1.005 46 G CA -0.002 45.065 45.100 -0.056 0.000 0.713 46 G HN 0.435 nan 8.290 nan 0.000 0.515 47 V N 0.536 120.349 119.914 -0.170 0.000 2.311 47 V HA 0.830 4.970 4.120 0.034 0.000 0.275 47 V C 0.793 176.664 176.094 -0.373 0.000 1.022 47 V CA 0.492 62.565 62.300 -0.379 0.000 0.830 47 V CB 0.921 32.449 31.823 -0.492 0.000 1.012 47 V HN 1.279 nan 8.190 nan 0.000 0.452 48 G N 3.842 112.504 108.800 -0.230 0.000 2.495 48 G HA2 0.516 4.497 3.960 0.034 0.000 0.294 48 G HA3 0.516 4.497 3.960 0.034 0.000 0.294 48 G C -1.623 173.460 174.900 0.305 0.000 1.397 48 G CA -0.963 44.181 45.100 0.074 0.000 0.790 48 G HN 0.480 nan 8.290 nan 0.000 0.486 49 L N 0.800 122.215 121.223 0.321 0.000 2.305 49 L HA 0.524 4.884 4.340 0.034 0.000 0.281 49 L C 1.373 178.408 176.870 0.275 0.000 1.085 49 L CA -0.224 54.808 54.840 0.320 0.000 0.813 49 L CB 1.630 43.881 42.059 0.320 0.000 1.157 49 L HN 0.790 nan 8.230 nan 0.000 0.436 50 A N 4.294 127.278 122.820 0.273 0.000 2.013 50 A HA 0.229 4.570 4.320 0.034 0.000 0.204 50 A C 0.655 178.419 177.584 0.300 0.000 1.262 50 A CA 0.236 52.429 52.037 0.260 0.000 0.800 50 A CB 0.369 19.485 19.000 0.193 0.000 0.909 50 A HN 0.827 nan 8.150 nan 0.000 0.472 51 R N -2.205 118.465 120.500 0.283 0.000 2.716 51 R HA 0.738 5.099 4.340 0.034 0.000 0.271 51 R C -1.198 175.291 176.300 0.315 0.000 1.028 51 R CA -0.223 56.027 56.100 0.251 0.000 0.883 51 R CB 0.907 31.323 30.300 0.194 0.000 1.250 51 R HN 0.347 nan 8.270 nan 0.000 0.465 52 A N 1.007 123.988 122.820 0.268 0.000 2.384 52 A HA 0.577 4.917 4.320 0.034 0.000 0.312 52 A C -1.509 176.273 177.584 0.330 0.000 1.113 52 A CA -0.717 51.495 52.037 0.292 0.000 0.779 52 A CB 1.536 20.641 19.000 0.175 0.000 1.307 52 A HN 0.776 nan 8.150 nan 0.000 0.436 53 H N 0.933 120.156 119.070 0.254 0.000 2.600 53 H HA 0.473 5.050 4.556 0.035 0.000 0.357 53 H C -1.696 173.756 175.328 0.206 0.000 1.106 53 H CA -0.592 55.618 56.048 0.269 0.000 1.193 53 H CB 1.078 31.043 29.762 0.338 0.000 1.594 53 H HN 0.511 nan 8.280 nan 0.000 0.526 54 F N 4.557 124.287 119.950 -0.365 0.000 2.509 54 F HA 0.033 4.580 4.527 0.033 0.000 0.350 54 F C 1.729 177.306 175.800 -0.371 0.000 1.220 54 F CA -0.328 57.550 58.000 -0.204 0.000 1.151 54 F CB 0.513 39.449 39.000 -0.105 0.000 1.379 54 F HN 0.603 nan 8.300 nan 0.000 0.610 55 E N 1.888 122.119 120.200 0.052 0.000 2.114 55 E HA -0.221 4.149 4.350 0.034 0.000 0.199 55 E C 0.756 177.445 176.600 0.150 0.000 1.008 55 E CA 1.338 57.845 56.400 0.179 0.000 0.810 55 E CB 0.108 29.934 29.700 0.210 0.000 0.739 55 E HN 0.438 nan 8.360 nan 0.000 0.456 56 K N 1.004 121.530 120.400 0.209 0.000 2.545 56 K HA 0.097 4.437 4.320 0.034 0.000 0.252 56 K C -0.474 176.329 176.600 0.339 0.000 0.948 56 K CA -0.445 55.976 56.287 0.224 0.000 0.827 56 K CB 1.115 33.734 32.500 0.200 0.000 1.128 56 K HN -0.197 nan 8.250 nan 0.000 0.429 57 Q N 3.735 123.679 119.800 0.240 0.000 2.432 57 Q HA 0.125 4.485 4.340 0.034 0.000 0.264 57 Q C -2.059 174.068 176.000 0.211 0.000 1.035 57 Q CA -1.231 54.673 55.803 0.168 0.000 0.908 57 Q CB 0.444 29.190 28.738 0.014 0.000 1.280 57 Q HN 0.549 nan 8.270 nan 0.000 0.455 58 P HA 0.094 nan 4.420 nan 0.000 0.271 58 P C -2.473 174.874 177.300 0.079 0.000 1.233 58 P CA -0.998 62.239 63.100 0.228 0.000 0.789 58 P CB -0.557 31.240 31.700 0.163 0.000 0.951 59 P HA 0.089 nan 4.420 nan 0.000 0.271 59 P C 0.636 177.930 177.300 -0.010 0.000 1.218 59 P CA 0.078 63.189 63.100 0.019 0.000 0.780 59 P CB 0.277 31.975 31.700 -0.003 0.000 0.901 60 S N 0.675 116.412 115.700 0.063 0.000 2.428 60 S HA -0.020 4.471 4.470 0.034 0.000 0.230 60 S C 0.733 175.366 174.600 0.055 0.000 1.014 60 S CA 0.878 59.133 58.200 0.091 0.000 0.957 60 S CB -0.354 62.989 63.200 0.237 0.000 0.784 60 S HN 0.561 nan 8.310 nan 0.000 0.499 61 N N 0.665 119.366 118.700 0.001 0.000 2.295 61 N HA 0.553 5.314 4.740 0.034 0.000 0.293 61 N C -1.691 173.718 175.510 -0.168 0.000 1.040 61 N CA -0.424 52.591 53.050 -0.058 0.000 0.840 61 N CB 2.479 40.958 38.487 -0.014 0.000 1.468 61 N HN 0.054 nan 8.380 nan 0.000 0.478 62 L N 1.371 122.363 121.223 -0.386 0.000 2.516 62 L HA 0.365 4.726 4.340 0.034 0.000 0.267 62 L C -0.445 175.878 176.870 -0.912 0.000 0.957 62 L CA -0.514 54.047 54.840 -0.464 0.000 0.860 62 L CB 1.683 43.500 42.059 -0.402 0.000 1.265 62 L HN 0.475 nan 8.230 nan 0.000 0.403 63 R N 3.550 123.633 120.500 -0.696 0.000 2.370 63 R HA 0.151 4.512 4.340 0.034 0.000 0.309 63 R C 1.246 177.321 176.300 -0.376 0.000 1.059 63 R CA 0.435 56.151 56.100 -0.641 0.000 0.981 63 R CB 0.748 30.929 30.300 -0.197 0.000 0.972 63 R HN 0.826 nan 8.270 nan 0.000 0.437 64 K N 2.360 122.545 120.400 -0.359 0.000 2.211 64 K HA -0.166 4.174 4.320 0.034 0.000 0.204 64 K C 1.274 177.793 176.600 -0.135 0.000 1.047 64 K CA 2.015 58.179 56.287 -0.204 0.000 0.935 64 K CB -0.012 32.399 32.500 -0.149 0.000 0.728 64 K HN 0.605 nan 8.250 nan 0.000 0.452 65 S N 0.240 115.869 115.700 -0.117 0.000 2.447 65 S HA -0.062 4.429 4.470 0.034 0.000 0.233 65 S C 0.419 174.952 174.600 -0.112 0.000 1.006 65 S CA 0.169 58.314 58.200 -0.091 0.000 0.957 65 S CB -0.486 62.689 63.200 -0.043 0.000 0.773 65 S HN 0.290 nan 8.310 nan 0.000 0.507 66 N N 1.113 119.763 118.700 -0.083 0.000 2.509 66 N HA 0.472 5.232 4.740 0.034 0.000 0.287 66 N C -0.843 174.659 175.510 -0.013 0.000 1.121 66 N CA -0.635 52.416 53.050 0.000 0.000 0.977 66 N CB 0.201 38.727 38.487 0.065 0.000 1.167 66 N HN 0.156 nan 8.380 nan 0.000 0.476 67 F N 1.284 121.358 119.950 0.205 0.000 2.459 67 F HA 0.257 4.798 4.527 0.022 0.000 0.346 67 F C 0.686 176.715 175.800 0.382 0.000 1.128 67 F CA -0.178 57.991 58.000 0.283 0.000 1.268 67 F CB 0.246 39.390 39.000 0.240 0.000 1.161 67 F HN 0.369 nan 8.300 nan 0.000 0.583 68 F N 1.106 121.283 119.950 0.378 0.000 2.631 68 F HA 0.686 5.230 4.527 0.028 0.000 0.328 68 F C -0.924 175.082 175.800 0.343 0.000 1.067 68 F CA -1.147 57.015 58.000 0.269 0.000 0.969 68 F CB 1.359 40.442 39.000 0.140 0.000 1.332 68 F HN 0.545 nan 8.300 nan 0.000 0.490 69 H N -0.317 118.860 119.070 0.178 0.000 2.985 69 H HA 0.728 5.301 4.556 0.028 0.000 0.360 69 H C -1.979 173.474 175.328 0.208 0.000 1.221 69 H CA -1.096 54.855 56.048 -0.161 0.000 1.121 69 H CB 2.236 31.633 29.762 -0.609 0.000 1.854 69 H HN 0.904 nan 8.280 nan 0.000 0.551 70 F N -0.860 119.181 119.950 0.153 0.000 2.685 70 F HA 0.685 5.231 4.527 0.032 0.000 0.315 70 F C -1.937 173.997 175.800 0.222 0.000 1.126 70 F CA -1.179 56.970 58.000 0.249 0.000 0.950 70 F CB 1.254 40.495 39.000 0.402 0.000 1.360 70 F HN 0.327 nan 8.300 nan 0.000 0.469 71 V N 2.691 122.822 119.914 0.361 0.000 2.588 71 V HA 0.578 4.719 4.120 0.034 0.000 0.304 71 V C -0.463 175.787 176.094 0.260 0.000 1.042 71 V CA -0.701 61.721 62.300 0.202 0.000 0.877 71 V CB 1.642 33.539 31.823 0.123 0.000 0.996 71 V HN 0.758 nan 8.190 nan 0.000 0.425 72 L N 3.271 124.633 121.223 0.231 0.000 2.333 72 L HA 0.967 5.327 4.340 0.034 0.000 0.269 72 L C 0.130 177.150 176.870 0.250 0.000 1.010 72 L CA -0.691 54.248 54.840 0.164 0.000 0.818 72 L CB 2.032 44.166 42.059 0.125 0.000 1.306 72 L HN 0.744 nan 8.230 nan 0.000 0.430 73 A N 2.303 125.277 122.820 0.257 0.000 2.380 73 A HA 0.908 5.248 4.320 0.034 0.000 0.315 73 A C -1.028 176.566 177.584 0.016 0.000 1.101 73 A CA -0.541 51.551 52.037 0.092 0.000 0.771 73 A CB 1.380 20.479 19.000 0.164 0.000 1.287 73 A HN 0.613 nan 8.150 nan 0.000 0.436 74 L N 0.795 121.860 121.223 -0.265 0.000 2.362 74 L HA 0.635 4.995 4.340 0.034 0.000 0.271 74 L C -1.462 175.159 176.870 -0.415 0.000 1.002 74 L CA -0.577 54.176 54.840 -0.144 0.000 0.818 74 L CB 1.741 43.755 42.059 -0.075 0.000 1.298 74 L HN 0.757 nan 8.230 nan 0.000 0.420 75 Y N -0.349 120.002 120.300 0.085 0.000 2.477 75 Y HA 0.323 4.893 4.550 0.034 0.000 0.347 75 Y C -0.117 175.865 175.900 0.138 0.000 0.981 75 Y CA -1.204 56.945 58.100 0.081 0.000 1.033 75 Y CB 1.797 40.300 38.460 0.072 0.000 1.245 75 Y HN 0.659 nan 8.280 nan 0.000 0.455 76 D N 0.359 120.940 120.400 0.302 0.000 2.440 76 D HA 0.198 4.859 4.640 0.034 0.000 0.269 76 D C 0.586 177.023 176.300 0.228 0.000 1.249 76 D CA -0.553 53.639 54.000 0.321 0.000 1.055 76 D CB 0.645 41.697 40.800 0.421 0.000 1.104 76 D HN 0.520 nan 8.370 nan 0.000 0.561 77 R N -1.313 119.287 120.500 0.168 0.000 2.316 77 R HA -0.029 4.332 4.340 0.034 0.000 0.202 77 R C 0.967 177.318 176.300 0.085 0.000 1.029 77 R CA 0.712 56.876 56.100 0.105 0.000 1.018 77 R CB -0.134 30.201 30.300 0.060 0.000 0.888 77 R HN 0.416 nan 8.270 nan 0.000 0.471 78 Q N -0.946 118.915 119.800 0.102 0.000 2.282 78 Q HA 0.192 4.552 4.340 0.034 0.000 0.206 78 Q C 0.832 176.886 176.000 0.091 0.000 0.878 78 Q CA 0.531 56.382 55.803 0.081 0.000 0.944 78 Q CB 1.342 30.126 28.738 0.075 0.000 1.100 78 Q HN 0.426 nan 8.270 nan 0.000 0.509 79 G N -0.043 108.834 108.800 0.129 0.000 2.148 79 G HA2 -0.253 3.728 3.960 0.034 0.000 0.254 79 G HA3 -0.253 3.728 3.960 0.034 0.000 0.254 79 G C -0.083 174.960 174.900 0.239 0.000 0.981 79 G CA -0.115 45.070 45.100 0.142 0.000 0.670 79 G HN 0.165 nan 8.290 nan 0.000 0.528 80 Q N 0.324 120.250 119.800 0.210 0.000 2.293 80 Q HA 0.423 4.784 4.340 0.034 0.000 0.251 80 Q C -2.267 173.797 176.000 0.107 0.000 0.930 80 Q CA -2.134 53.763 55.803 0.157 0.000 0.893 80 Q CB 0.854 29.657 28.738 0.109 0.000 1.215 80 Q HN 0.213 nan 8.270 nan 0.000 0.425 81 P HA 0.012 nan 4.420 nan 0.000 0.266 81 P C -0.727 176.470 177.300 -0.172 0.000 1.195 81 P CA 0.055 62.917 63.100 -0.397 0.000 0.768 81 P CB 0.538 31.832 31.700 -0.676 0.000 0.838 82 V N 3.233 123.020 119.914 -0.213 0.000 2.384 82 V HA 0.218 4.358 4.120 0.034 0.000 0.287 82 V C 0.480 176.500 176.094 -0.124 0.000 1.020 82 V CA -0.628 61.536 62.300 -0.226 0.000 0.850 82 V CB 1.029 32.584 31.823 -0.447 0.000 0.987 82 V HN 0.526 nan 8.190 nan 0.000 0.436 83 E N 4.025 124.125 120.200 -0.167 0.000 2.354 83 E HA 0.392 4.762 4.350 0.034 0.000 0.269 83 E C -1.155 175.219 176.600 -0.377 0.000 1.036 83 E CA -0.509 55.616 56.400 -0.458 0.000 0.876 83 E CB 0.905 30.262 29.700 -0.572 0.000 1.009 83 E HN 0.570 nan 8.360 nan 0.000 0.416 84 I N 4.227 124.565 120.570 -0.387 0.000 2.339 84 I HA 0.137 4.327 4.170 0.034 0.000 0.290 84 I C 0.651 176.604 176.117 -0.273 0.000 0.994 84 I CA 0.013 61.130 61.300 -0.304 0.000 1.191 84 I CB 1.698 39.517 38.000 -0.300 0.000 1.343 84 I HN 0.664 nan 8.210 nan 0.000 0.458 85 E N 4.536 124.607 120.200 -0.215 0.000 2.201 85 E HA 0.231 4.602 4.350 0.034 0.000 0.193 85 E C 0.099 176.608 176.600 -0.151 0.000 0.957 85 E CA 0.348 56.642 56.400 -0.176 0.000 0.858 85 E CB 0.562 30.178 29.700 -0.139 0.000 0.816 85 E HN 0.372 nan 8.360 nan 0.000 0.475 86 R N 0.576 120.990 120.500 -0.145 0.000 2.698 86 R HA 0.350 4.711 4.340 0.034 0.000 0.275 86 R C -0.439 175.775 176.300 -0.143 0.000 1.001 86 R CA -0.369 55.654 56.100 -0.128 0.000 0.896 86 R CB 1.667 31.912 30.300 -0.092 0.000 1.218 86 R HN 0.085 nan 8.270 nan 0.000 0.462 87 T N -2.014 112.455 114.554 -0.140 0.000 2.916 87 T HA 0.904 5.274 4.350 0.034 0.000 0.292 87 T C -0.916 173.740 174.700 -0.073 0.000 1.055 87 T CA -0.878 61.133 62.100 -0.147 0.000 1.009 87 T CB 2.385 71.109 68.868 -0.239 0.000 1.118 87 T HN 0.653 nan 8.240 nan 0.000 0.497 88 A N 1.878 124.690 122.820 -0.013 0.000 2.500 88 A HA 0.571 4.912 4.320 0.034 0.000 0.291 88 A C -0.890 176.772 177.584 0.131 0.000 1.048 88 A CA -0.920 51.141 52.037 0.039 0.000 0.791 88 A CB 0.647 19.632 19.000 -0.025 0.000 1.309 88 A HN 1.124 nan 8.150 nan 0.000 0.397 89 F N 3.461 123.445 119.950 0.057 0.000 2.572 89 F HA 0.367 4.916 4.527 0.037 0.000 0.370 89 F C 0.503 176.172 175.800 -0.218 0.000 1.103 89 F CA 0.854 58.811 58.000 -0.072 0.000 1.286 89 F CB 0.868 39.816 39.000 -0.086 0.000 1.105 89 F HN 0.272 nan 8.300 nan 0.000 0.583 90 V N 4.317 123.476 119.914 -1.258 0.000 2.996 90 V HA 0.509 4.650 4.120 0.034 0.000 0.235 90 V C 0.949 176.339 176.094 -1.173 0.000 1.205 90 V CA 0.574 62.279 62.300 -0.991 0.000 1.225 90 V CB 0.032 31.247 31.823 -1.014 0.000 0.995 90 V HN 1.116 nan 8.190 nan 0.000 0.484 91 G N -0.951 106.912 108.800 -1.561 0.000 2.349 91 G HA2 0.485 4.465 3.960 0.034 0.000 0.294 91 G HA3 0.485 4.465 3.960 0.034 0.000 0.294 91 G C -1.961 172.530 174.900 -0.681 0.000 1.380 91 G CA -0.658 43.917 45.100 -0.875 0.000 0.811 91 G HN -0.047 nan 8.290 nan 0.000 0.519 92 F N -0.452 119.490 119.950 -0.013 0.000 2.470 92 F HA 0.574 5.120 4.527 0.032 0.000 0.329 92 F C 0.714 176.556 175.800 0.070 0.000 1.072 92 F CA -0.901 57.141 58.000 0.070 0.000 0.989 92 F CB 2.250 41.315 39.000 0.110 0.000 1.193 92 F HN 0.182 nan 8.300 nan 0.000 0.481 93 V N 2.654 122.737 119.914 0.283 0.000 2.387 93 V HA 0.247 4.388 4.120 0.034 0.000 0.260 93 V C -0.227 175.952 176.094 0.141 0.000 1.054 93 V CA -0.009 62.397 62.300 0.177 0.000 0.967 93 V CB -0.476 31.432 31.823 0.140 0.000 1.036 93 V HN 0.815 nan 8.190 nan 0.000 0.481 94 E N 4.842 125.109 120.200 0.112 0.000 2.388 94 E HA 0.468 4.838 4.350 0.034 0.000 0.280 94 E C -0.474 176.160 176.600 0.057 0.000 1.019 94 E CA -0.953 55.492 56.400 0.075 0.000 0.806 94 E CB 1.774 31.518 29.700 0.074 0.000 1.246 94 E HN 0.306 nan 8.360 nan 0.000 0.443 95 K N 0.288 120.710 120.400 0.037 0.000 1.751 95 K HA -0.300 4.040 4.320 0.034 0.000 0.134 95 K C 1.297 177.911 176.600 0.023 0.000 1.167 95 K CA 2.029 58.333 56.287 0.029 0.000 0.330 95 K CB -1.434 31.085 32.500 0.032 0.000 0.663 95 K HN 0.868 nan 8.250 nan 0.000 0.817 96 E N 2.274 122.489 120.200 0.025 0.000 2.274 96 E HA -0.102 4.268 4.350 0.034 0.000 0.194 96 E C 1.322 177.929 176.600 0.012 0.000 0.996 96 E CA 1.409 57.820 56.400 0.017 0.000 0.840 96 E CB -0.082 29.629 29.700 0.019 0.000 0.772 96 E HN 0.431 nan 8.360 nan 0.000 0.491 97 K N 0.662 121.076 120.400 0.023 0.000 2.525 97 K HA 0.014 4.355 4.320 0.034 0.000 0.192 97 K C 0.301 176.892 176.600 -0.014 0.000 1.029 97 K CA 0.002 56.298 56.287 0.015 0.000 1.029 97 K CB 0.131 32.666 32.500 0.057 0.000 0.814 97 K HN 0.065 nan 8.250 nan 0.000 0.503 98 E N 0.487 120.682 120.200 -0.008 0.000 2.366 98 E HA 0.187 4.557 4.350 0.034 0.000 0.266 98 E C -0.952 175.620 176.600 -0.047 0.000 1.051 98 E CA -0.267 56.120 56.400 -0.021 0.000 0.884 98 E CB 0.899 30.597 29.700 -0.003 0.000 1.006 98 E HN 0.162 nan 8.360 nan 0.000 0.417 99 A N 4.406 127.187 122.820 -0.064 0.000 2.454 99 A HA 0.186 4.526 4.320 0.034 0.000 0.260 99 A C -0.277 177.280 177.584 -0.044 0.000 1.106 99 A CA -0.298 51.696 52.037 -0.071 0.000 0.780 99 A CB -0.077 18.871 19.000 -0.088 0.000 1.044 99 A HN 0.840 nan 8.150 nan 0.000 0.498 100 N N 1.345 120.022 118.700 -0.038 0.000 2.727 100 N HA -0.183 4.577 4.740 0.034 0.000 0.249 100 N C 0.321 175.821 175.510 -0.017 0.000 1.048 100 N CA 1.315 54.350 53.050 -0.026 0.000 0.714 100 N CB -1.666 36.806 38.487 -0.024 0.000 0.959 100 N HN 0.935 nan 8.380 nan 0.000 0.544 101 S N -2.190 113.501 115.700 -0.015 0.000 3.533 101 S HA -0.251 4.240 4.470 0.034 0.000 0.347 101 S C 0.500 175.098 174.600 -0.004 0.000 1.101 101 S CA 1.504 59.699 58.200 -0.007 0.000 1.009 101 S CB -0.726 62.471 63.200 -0.005 0.000 0.916 101 S HN 0.655 nan 8.310 nan 0.000 0.496 102 E N 0.570 120.766 120.200 -0.007 0.000 2.376 102 E HA 0.382 4.752 4.350 0.034 0.000 0.254 102 E C 0.564 177.168 176.600 0.006 0.000 1.213 102 E CA -0.207 56.192 56.400 -0.002 0.000 0.945 102 E CB 0.378 30.073 29.700 -0.008 0.000 1.057 102 E HN 0.176 nan 8.360 nan 0.000 0.479 103 K N 0.342 120.749 120.400 0.012 0.000 3.309 103 K HA 0.065 4.405 4.320 0.034 0.000 0.187 103 K C 0.428 177.048 176.600 0.033 0.000 1.085 103 K CA 0.079 56.379 56.287 0.022 0.000 0.867 103 K CB 0.612 33.126 32.500 0.023 0.000 0.846 103 K HN 0.545 nan 8.250 nan 0.000 0.522 104 T N -1.860 112.711 114.554 0.028 0.000 2.985 104 T HA -0.079 4.292 4.350 0.034 0.000 0.266 104 T C 0.794 175.531 174.700 0.062 0.000 1.076 104 T CA 0.291 62.412 62.100 0.035 0.000 1.135 104 T CB -0.191 68.685 68.868 0.013 0.000 0.890 104 T HN 0.345 nan 8.240 nan 0.000 0.480 105 N N 2.808 121.539 118.700 0.050 0.000 2.705 105 N HA -0.158 4.603 4.740 0.034 0.000 0.255 105 N C -0.855 174.684 175.510 0.048 0.000 1.008 105 N CA 0.933 54.005 53.050 0.036 0.000 0.742 105 N CB -1.435 37.056 38.487 0.006 0.000 0.906 105 N HN 0.695 nan 8.380 nan 0.000 0.541 106 N N 0.586 119.328 118.700 0.070 0.000 2.558 106 N HA 0.586 5.347 4.740 0.034 0.000 0.285 106 N C -0.420 175.161 175.510 0.118 0.000 1.112 106 N CA 0.551 53.649 53.050 0.080 0.000 0.857 106 N CB 1.209 39.713 38.487 0.028 0.000 1.376 106 N HN 0.469 nan 8.380 nan 0.000 0.526 107 G N 1.888 110.805 108.800 0.194 0.000 2.312 107 G HA2 0.181 4.162 3.960 0.034 0.000 0.347 107 G HA3 0.181 4.162 3.960 0.034 0.000 0.347 107 G C -1.669 173.396 174.900 0.275 0.000 1.564 107 G CA -0.913 44.322 45.100 0.224 0.000 0.981 107 G HN 0.409 nan 8.290 nan 0.000 0.678 108 I N 1.581 122.281 120.570 0.217 0.000 2.406 108 I HA 0.326 4.517 4.170 0.034 0.000 0.290 108 I C 0.241 176.245 176.117 -0.189 0.000 0.999 108 I CA -0.800 60.489 61.300 -0.019 0.000 1.124 108 I CB 2.016 39.992 38.000 -0.040 0.000 1.289 108 I HN 0.698 nan 8.210 nan 0.000 0.441 109 H N 6.674 125.431 119.070 -0.522 0.000 2.604 109 H HA 0.382 4.958 4.556 0.034 0.000 0.306 109 H C -1.469 173.353 175.328 -0.843 0.000 1.075 109 H CA -0.371 55.254 56.048 -0.705 0.000 1.357 109 H CB 0.699 30.174 29.762 -0.479 0.000 1.426 109 H HN 0.441 nan 8.280 nan 0.000 0.470 110 Y N 2.949 123.144 120.300 -0.176 0.000 2.587 110 Y HA 0.363 4.932 4.550 0.033 0.000 0.337 110 Y C 0.039 175.826 175.900 -0.188 0.000 1.065 110 Y CA -1.127 56.871 58.100 -0.170 0.000 1.126 110 Y CB 1.484 40.014 38.460 0.117 0.000 1.279 110 Y HN 0.552 nan 8.280 nan 0.000 0.489 111 R N 1.654 122.152 120.500 -0.005 0.000 2.561 111 R HA 0.721 5.082 4.340 0.034 0.000 0.297 111 R C -2.184 174.113 176.300 -0.005 0.000 0.969 111 R CA -0.415 55.681 56.100 -0.006 0.000 0.879 111 R CB 0.861 31.110 30.300 -0.084 0.000 1.178 111 R HN 0.763 nan 8.270 nan 0.000 0.445 112 L N 3.018 124.238 121.223 -0.006 0.000 2.342 112 L HA 0.480 4.841 4.340 0.034 0.000 0.271 112 L C -0.409 176.429 176.870 -0.053 0.000 1.008 112 L CA -0.924 53.866 54.840 -0.084 0.000 0.818 112 L CB 2.094 44.046 42.059 -0.178 0.000 1.296 112 L HN 0.584 nan 8.230 nan 0.000 0.427 113 Q N 2.957 122.709 119.800 -0.082 0.000 2.314 113 Q HA 0.586 4.946 4.340 0.034 0.000 0.259 113 Q C -1.542 174.400 176.000 -0.097 0.000 0.951 113 Q CA -0.456 55.311 55.803 -0.061 0.000 0.909 113 Q CB 1.246 29.947 28.738 -0.061 0.000 1.236 113 Q HN 0.555 nan 8.270 nan 0.000 0.444 114 L N 4.044 125.227 121.223 -0.067 0.000 2.334 114 L HA 0.552 4.913 4.340 0.034 0.000 0.273 114 L C -0.938 175.866 176.870 -0.111 0.000 1.013 114 L CA -1.162 53.587 54.840 -0.151 0.000 0.816 114 L CB 1.687 43.633 42.059 -0.189 0.000 1.278 114 L HN 0.549 nan 8.230 nan 0.000 0.431 115 L N 2.648 123.749 121.223 -0.204 0.000 2.342 115 L HA 0.469 4.829 4.340 0.034 0.000 0.276 115 L C -1.088 175.695 176.870 -0.145 0.000 0.997 115 L CA -0.019 54.764 54.840 -0.095 0.000 0.838 115 L CB 0.883 42.884 42.059 -0.097 0.000 1.224 115 L HN 0.255 nan 8.230 nan 0.000 0.416 116 Y N 2.094 122.397 120.300 0.005 0.000 2.301 116 Y HA 0.191 4.762 4.550 0.035 0.000 0.328 116 Y C 1.881 177.802 175.900 0.036 0.000 1.242 116 Y CA 0.665 58.781 58.100 0.028 0.000 1.323 116 Y CB 1.446 39.923 38.460 0.028 0.000 1.266 116 Y HN 0.796 nan 8.280 nan 0.000 0.527 117 S N 0.336 116.148 115.700 0.187 0.000 2.440 117 S HA -0.269 4.222 4.470 0.034 0.000 0.240 117 S C 1.046 175.709 174.600 0.105 0.000 1.014 117 S CA 1.675 59.950 58.200 0.126 0.000 0.980 117 S CB -0.573 62.687 63.200 0.100 0.000 0.775 117 S HN 0.850 nan 8.310 nan 0.000 0.499 118 N N 0.954 119.726 118.700 0.121 0.000 2.314 118 N HA 0.281 5.042 4.740 0.034 0.000 0.200 118 N C 1.193 176.744 175.510 0.069 0.000 1.135 118 N CA 0.504 53.601 53.050 0.078 0.000 0.835 118 N CB -0.447 38.075 38.487 0.060 0.000 0.989 118 N HN 0.622 nan 8.380 nan 0.000 0.478 119 G N -0.112 108.739 108.800 0.085 0.000 2.176 119 G HA2 -0.281 3.700 3.960 0.034 0.000 0.253 119 G HA3 -0.281 3.700 3.960 0.034 0.000 0.253 119 G C -0.164 174.777 174.900 0.069 0.000 0.979 119 G CA 0.151 45.288 45.100 0.062 0.000 0.641 119 G HN 0.399 nan 8.290 nan 0.000 0.530 120 I N 1.084 121.714 120.570 0.100 0.000 2.474 120 I HA 0.427 4.618 4.170 0.034 0.000 0.287 120 I C 0.998 177.216 176.117 0.169 0.000 1.048 120 I CA -0.309 61.047 61.300 0.093 0.000 1.383 120 I CB 0.846 38.863 38.000 0.028 0.000 1.412 120 I HN 0.057 nan 8.210 nan 0.000 0.531 121 R N 3.652 124.219 120.500 0.112 0.000 2.514 121 R HA 0.629 4.990 4.340 0.034 0.000 0.301 121 R C -0.605 175.766 176.300 0.119 0.000 0.962 121 R CA -0.608 55.561 56.100 0.114 0.000 0.882 121 R CB 1.967 32.295 30.300 0.047 0.000 1.143 121 R HN 0.728 nan 8.270 nan 0.000 0.452 122 T N -1.575 113.072 114.554 0.155 0.000 2.906 122 T HA 0.374 4.745 4.350 0.034 0.000 0.295 122 T C -0.526 174.231 174.700 0.093 0.000 1.075 122 T CA -1.013 61.169 62.100 0.137 0.000 1.005 122 T CB 1.979 70.978 68.868 0.218 0.000 1.136 122 T HN 0.431 nan 8.240 nan 0.000 0.498 123 E N 0.940 121.187 120.200 0.079 0.000 2.109 123 E HA 0.367 4.737 4.350 0.034 0.000 0.278 123 E C -1.019 175.641 176.600 0.101 0.000 0.954 123 E CA -0.580 55.859 56.400 0.065 0.000 0.779 123 E CB 1.304 31.032 29.700 0.046 0.000 1.093 123 E HN 0.493 nan 8.360 nan 0.000 0.401 124 Q N 3.571 123.437 119.800 0.111 0.000 2.341 124 Q HA 0.151 4.512 4.340 0.034 0.000 0.268 124 Q C -1.167 174.957 176.000 0.205 0.000 1.013 124 Q CA -0.520 55.388 55.803 0.174 0.000 0.798 124 Q CB 0.968 29.827 28.738 0.201 0.000 1.253 124 Q HN 0.392 nan 8.270 nan 0.000 0.457 125 D N 3.047 123.589 120.400 0.237 0.000 2.372 125 D HA 0.208 4.869 4.640 0.034 0.000 0.243 125 D C -0.874 175.640 176.300 0.355 0.000 1.121 125 D CA 0.592 54.760 54.000 0.280 0.000 0.898 125 D CB 0.634 41.634 40.800 0.333 0.000 1.202 125 D HN 0.438 nan 8.370 nan 0.000 0.428 126 F N 1.931 121.895 119.950 0.024 0.000 2.605 126 F HA 0.263 4.810 4.527 0.033 0.000 0.320 126 F C -1.673 174.128 175.800 0.003 0.000 1.159 126 F CA -0.688 57.385 58.000 0.122 0.000 0.999 126 F CB 1.159 40.273 39.000 0.190 0.000 1.258 126 F HN 0.174 nan 8.300 nan 0.000 0.464 127 Y N 4.340 124.597 120.300 -0.072 0.000 2.446 127 Y HA 0.740 5.311 4.550 0.034 0.000 0.345 127 Y C -0.879 175.006 175.900 -0.025 0.000 0.984 127 Y CA -1.219 56.905 58.100 0.040 0.000 1.058 127 Y CB 2.209 40.639 38.460 -0.050 0.000 1.220 127 Y HN 0.300 nan 8.280 nan 0.000 0.455 128 V N 4.566 124.663 119.914 0.305 0.000 2.483 128 V HA 0.638 4.779 4.120 0.034 0.000 0.297 128 V C -0.500 175.727 176.094 0.222 0.000 1.027 128 V CA -0.934 61.511 62.300 0.242 0.000 0.855 128 V CB 1.580 33.646 31.823 0.405 0.000 0.995 128 V HN 0.775 nan 8.190 nan 0.000 0.424 129 R N 4.273 124.852 120.500 0.133 0.000 2.799 129 R HA 0.712 5.072 4.340 0.034 0.000 0.270 129 R C -1.647 174.682 176.300 0.049 0.000 1.010 129 R CA -0.997 55.163 56.100 0.100 0.000 0.916 129 R CB 2.387 32.721 30.300 0.057 0.000 1.228 129 R HN 0.440 nan 8.270 nan 0.000 0.469 130 L N 3.038 124.259 121.223 -0.003 0.000 2.317 130 L HA 0.614 4.975 4.340 0.034 0.000 0.281 130 L C -0.032 176.759 176.870 -0.133 0.000 1.024 130 L CA -0.861 53.925 54.840 -0.089 0.000 0.810 130 L CB 1.463 43.391 42.059 -0.218 0.000 1.240 130 L HN 0.588 nan 8.230 nan 0.000 0.427 131 I N -1.795 118.719 120.570 -0.094 0.000 2.957 131 I HA 0.493 4.684 4.170 0.034 0.000 0.310 131 I C -0.432 175.685 176.117 0.000 0.000 1.063 131 I CA -0.865 60.397 61.300 -0.063 0.000 1.033 131 I CB 2.172 40.157 38.000 -0.026 0.000 1.230 131 I HN 0.422 nan 8.210 nan 0.000 0.447 132 D N 2.618 123.042 120.400 0.039 0.000 2.383 132 D HA 0.033 4.694 4.640 0.034 0.000 0.252 132 D C 1.303 177.661 176.300 0.096 0.000 1.166 132 D CA 0.374 54.457 54.000 0.139 0.000 0.879 132 D CB 1.622 42.485 40.800 0.105 0.000 1.164 132 D HN 0.768 nan 8.370 nan 0.000 0.462 133 S N 3.615 119.383 115.700 0.114 0.000 2.420 133 S HA -0.267 4.224 4.470 0.034 0.000 0.237 133 S C 1.586 176.203 174.600 0.028 0.000 1.023 133 S CA 0.879 59.111 58.200 0.053 0.000 0.991 133 S CB -0.035 63.189 63.200 0.040 0.000 0.792 133 S HN 0.554 nan 8.310 nan 0.000 0.488 134 M N 2.181 121.800 119.600 0.033 0.000 2.738 134 M HA 0.153 4.654 4.480 0.034 0.000 0.256 134 M C 2.272 178.582 176.300 0.016 0.000 1.253 134 M CA 1.862 57.172 55.300 0.017 0.000 1.223 134 M CB -0.660 31.948 32.600 0.014 0.000 1.263 134 M HN 0.483 nan 8.290 nan 0.000 0.521 135 T N -2.639 111.928 114.554 0.023 0.000 3.067 135 T HA 0.050 4.420 4.350 0.034 0.000 0.261 135 T C 0.935 175.641 174.700 0.010 0.000 1.110 135 T CA 0.724 62.833 62.100 0.016 0.000 1.113 135 T CB -0.056 68.824 68.868 0.019 0.000 0.917 135 T HN 0.416 nan 8.240 nan 0.000 0.499 136 K N -0.045 120.362 120.400 0.013 0.000 3.472 136 K HA -0.125 4.216 4.320 0.034 0.000 0.315 136 K C -0.186 176.411 176.600 -0.005 0.000 1.320 136 K CA 0.799 57.088 56.287 0.003 0.000 0.962 136 K CB -1.631 30.868 32.500 -0.002 0.000 1.251 136 K HN 0.571 nan 8.250 nan 0.000 0.443 137 Q N 0.076 119.875 119.800 -0.002 0.000 2.260 137 Q HA 0.496 4.857 4.340 0.034 0.000 0.242 137 Q C 0.323 176.307 176.000 -0.027 0.000 0.932 137 Q CA 0.108 55.903 55.803 -0.012 0.000 0.891 137 Q CB 1.014 29.749 28.738 -0.006 0.000 1.222 137 Q HN 0.281 nan 8.270 nan 0.000 0.453 138 A N 2.757 125.557 122.820 -0.035 0.000 2.524 138 A HA 0.123 4.463 4.320 0.034 0.000 0.250 138 A C 0.275 177.818 177.584 -0.069 0.000 1.078 138 A CA -0.388 51.618 52.037 -0.051 0.000 0.761 138 A CB -0.111 18.867 19.000 -0.037 0.000 1.012 138 A HN 0.520 nan 8.150 nan 0.000 0.500 139 I N 2.798 123.286 120.570 -0.137 0.000 2.752 139 I HA 0.020 4.211 4.170 0.034 0.000 0.287 139 I C 0.392 176.452 176.117 -0.094 0.000 1.188 139 I CA 0.322 61.509 61.300 -0.189 0.000 1.427 139 I CB 0.577 38.275 38.000 -0.503 0.000 1.365 139 I HN 0.317 nan 8.210 nan 0.000 0.585 140 V N 7.698 127.582 119.914 -0.051 0.000 2.394 140 V HA 0.135 4.276 4.120 0.034 0.000 0.282 140 V C -0.156 175.948 176.094 0.016 0.000 1.031 140 V CA -0.904 61.395 62.300 -0.001 0.000 0.881 140 V CB 1.095 32.916 31.823 -0.002 0.000 0.982 140 V HN 0.520 nan 8.190 nan 0.000 0.451 141 Y N 3.952 124.233 120.300 -0.033 0.000 2.569 141 Y HA 0.114 4.684 4.550 0.033 0.000 0.332 141 Y C 1.007 176.902 175.900 -0.009 0.000 1.120 141 Y CA 0.468 58.555 58.100 -0.022 0.000 1.416 141 Y CB 0.507 38.951 38.460 -0.026 0.000 1.210 141 Y HN 0.781 nan 8.280 nan 0.000 0.528 142 E N 3.694 123.473 120.200 -0.702 0.000 2.714 142 E HA 0.198 4.568 4.350 0.034 0.000 0.219 142 E C 0.661 176.931 176.600 -0.550 0.000 0.979 142 E CA -0.190 55.939 56.400 -0.451 0.000 1.092 142 E CB 0.543 30.117 29.700 -0.211 0.000 1.049 142 E HN 0.895 nan 8.360 nan 0.000 0.487 143 G N 1.371 109.497 108.800 -1.124 0.000 2.563 143 G HA2 0.110 4.091 3.960 0.034 0.000 0.283 143 G HA3 0.110 4.091 3.960 0.034 0.000 0.283 143 G C 0.296 175.123 174.900 -0.122 0.000 1.309 143 G CA -0.228 44.550 45.100 -0.538 0.000 1.022 143 G HN 0.168 nan 8.290 nan 0.000 0.501 144 Q N -0.914 118.916 119.800 0.051 0.000 2.088 144 Q HA 0.219 4.580 4.340 0.034 0.000 0.270 144 Q C -0.567 175.494 176.000 0.101 0.000 0.854 144 Q CA -0.618 55.236 55.803 0.084 0.000 1.104 144 Q CB 0.605 29.359 28.738 0.027 0.000 1.251 144 Q HN 0.407 nan 8.270 nan 0.000 0.436 145 D N 1.809 122.304 120.400 0.159 0.000 2.455 145 D HA 0.002 4.662 4.640 0.034 0.000 0.241 145 D C 0.241 176.571 176.300 0.049 0.000 1.138 145 D CA 0.400 54.454 54.000 0.091 0.000 0.877 145 D CB 1.062 41.913 40.800 0.085 0.000 1.187 145 D HN 0.262 nan 8.370 nan 0.000 0.451 146 K N 1.961 122.376 120.400 0.025 0.000 2.374 146 K HA 0.011 4.352 4.320 0.034 0.000 0.196 146 K C 0.464 177.061 176.600 -0.005 0.000 1.023 146 K CA -0.370 55.924 56.287 0.012 0.000 1.103 146 K CB 0.269 32.776 32.500 0.012 0.000 0.848 146 K HN 0.208 nan 8.250 nan 0.000 0.528 147 N N 2.129 120.820 118.700 -0.015 0.000 2.437 147 N HA 0.084 4.845 4.740 0.034 0.000 0.243 147 N C -2.190 173.282 175.510 -0.064 0.000 1.041 147 N CA -2.128 50.902 53.050 -0.034 0.000 0.940 147 N CB 1.487 39.953 38.487 -0.034 0.000 1.133 147 N HN -0.184 nan 8.380 nan 0.000 0.506 148 P HA -0.114 nan 4.420 nan 0.000 0.216 148 P C 0.684 177.891 177.300 -0.155 0.000 1.150 148 P CA 1.109 64.154 63.100 -0.092 0.000 0.843 148 P CB 0.420 32.083 31.700 -0.062 0.000 0.787 149 E N -1.344 118.770 120.200 -0.143 0.000 2.333 149 E HA -0.079 4.291 4.350 0.034 0.000 0.198 149 E C 1.616 178.061 176.600 -0.258 0.000 1.007 149 E CA 0.918 57.199 56.400 -0.199 0.000 0.845 149 E CB -0.493 29.128 29.700 -0.130 0.000 0.766 149 E HN 0.328 nan 8.360 nan 0.000 0.507 150 M N -0.683 118.784 119.600 -0.222 0.000 2.509 150 M HA 0.015 4.515 4.480 0.034 0.000 0.250 150 M C 0.808 176.828 176.300 -0.466 0.000 1.132 150 M CA 0.197 55.354 55.300 -0.238 0.000 1.080 150 M CB -0.395 32.133 32.600 -0.120 0.000 1.408 150 M HN -0.044 nan 8.290 nan 0.000 0.484 151 C N 3.040 121.998 119.300 -0.571 0.000 3.025 151 C HA 0.351 4.832 4.460 0.034 0.000 0.547 151 C C 0.748 175.104 174.990 -1.056 0.000 1.058 151 C CA -0.389 57.963 59.018 -1.109 0.000 1.164 151 C CB -1.985 25.478 27.740 -0.462 0.000 1.405 151 C HN 0.330 nan 8.230 nan 0.000 0.610 152 R N -0.145 119.745 120.500 -1.016 0.000 2.643 152 R HA 0.298 4.658 4.340 0.034 0.000 0.269 152 R C 0.235 176.442 176.300 -0.155 0.000 1.037 152 R CA -0.770 55.073 56.100 -0.429 0.000 0.894 152 R CB 1.367 31.452 30.300 -0.357 0.000 1.238 152 R HN 0.026 nan 8.270 nan 0.000 0.459 153 V N 1.454 121.396 119.914 0.047 0.000 2.453 153 V HA -0.014 4.127 4.120 0.034 0.000 0.247 153 V C 0.721 176.887 176.094 0.120 0.000 1.048 153 V CA 1.272 63.640 62.300 0.114 0.000 1.049 153 V CB -0.203 31.648 31.823 0.045 0.000 0.672 153 V HN 0.445 nan 8.190 nan 0.000 0.457 154 L N 0.458 121.767 121.223 0.143 0.000 2.381 154 L HA 0.561 4.922 4.340 0.034 0.000 0.274 154 L C -0.978 176.057 176.870 0.274 0.000 0.988 154 L CA -0.174 54.815 54.840 0.249 0.000 0.824 154 L CB 1.962 44.211 42.059 0.316 0.000 1.263 154 L HN 0.102 nan 8.230 nan 0.000 0.410 155 L N 1.707 123.092 121.223 0.271 0.000 2.301 155 L HA 0.719 5.079 4.340 0.034 0.000 0.264 155 L C 0.129 177.233 176.870 0.389 0.000 1.016 155 L CA -0.625 54.385 54.840 0.283 0.000 0.821 155 L CB 2.555 44.674 42.059 0.099 0.000 1.346 155 L HN 0.581 nan 8.230 nan 0.000 0.429 156 T N -4.580 110.210 114.554 0.393 0.000 2.950 156 T HA 0.242 4.612 4.350 0.034 0.000 0.288 156 T C 0.644 175.553 174.700 0.348 0.000 1.035 156 T CA -0.454 61.834 62.100 0.314 0.000 1.028 156 T CB 1.472 70.345 68.868 0.009 0.000 1.109 156 T HN 0.724 nan 8.240 nan 0.000 0.514 157 H N 0.238 119.466 119.070 0.264 0.000 2.387 157 H HA -0.008 4.569 4.556 0.036 0.000 0.299 157 H C 1.748 177.108 175.328 0.054 0.000 1.090 157 H CA 2.193 58.338 56.048 0.161 0.000 1.332 157 H CB -0.036 29.522 29.762 -0.340 0.000 1.386 157 H HN 0.797 nan 8.280 nan 0.000 0.516 158 E N -0.384 119.673 120.200 -0.238 0.000 2.106 158 E HA -0.105 4.265 4.350 0.034 0.000 0.192 158 E C 2.002 178.470 176.600 -0.220 0.000 0.984 158 E CA 0.931 57.158 56.400 -0.289 0.000 0.806 158 E CB -0.025 29.564 29.700 -0.185 0.000 0.750 158 E HN 0.447 nan 8.360 nan 0.000 0.458 159 I N 1.137 121.639 120.570 -0.113 0.000 2.614 159 I HA -0.192 3.999 4.170 0.034 0.000 0.258 159 I C 1.911 177.995 176.117 -0.054 0.000 1.189 159 I CA 1.214 62.506 61.300 -0.013 0.000 1.462 159 I CB 0.083 38.188 38.000 0.174 0.000 1.092 159 I HN 0.102 nan 8.210 nan 0.000 0.442 160 M N -2.033 117.510 119.600 -0.095 0.000 2.356 160 M HA 0.304 4.805 4.480 0.034 0.000 0.262 160 M C 0.369 176.603 176.300 -0.111 0.000 1.097 160 M CA -0.239 55.016 55.300 -0.076 0.000 0.991 160 M CB -0.121 32.465 32.600 -0.023 0.000 1.450 160 M HN 0.153 nan 8.290 nan 0.000 0.495 161 C N 1.751 120.928 119.300 -0.205 0.000 2.379 161 C HA 0.580 5.061 4.460 0.034 0.000 0.323 161 C C 1.811 176.741 174.990 -0.099 0.000 1.262 161 C CA -0.121 58.781 59.018 -0.193 0.000 1.581 161 C CB 1.398 28.861 27.740 -0.461 0.000 2.221 161 C HN 0.689 nan 8.230 nan 0.000 0.497 162 S N 4.546 120.220 115.700 -0.043 0.000 2.428 162 S HA -0.082 4.408 4.470 0.034 0.000 0.230 162 S C 1.774 176.363 174.600 -0.019 0.000 1.014 162 S CA 0.622 58.807 58.200 -0.026 0.000 0.957 162 S CB -0.250 62.943 63.200 -0.011 0.000 0.784 162 S HN 0.901 nan 8.310 nan 0.000 0.499 163 R N 0.493 120.988 120.500 -0.009 0.000 2.062 163 R HA 0.018 4.378 4.340 0.034 0.000 0.231 163 R C 2.493 178.787 176.300 -0.010 0.000 1.136 163 R CA 1.703 57.802 56.100 -0.001 0.000 0.948 163 R CB -0.907 29.403 30.300 0.017 0.000 0.845 163 R HN 0.441 nan 8.270 nan 0.000 0.430 164 C N -0.189 119.099 119.300 -0.020 0.000 2.440 164 C HA -0.102 4.378 4.460 0.034 0.000 0.278 164 C C 2.891 177.855 174.990 -0.043 0.000 1.295 164 C CA 0.073 59.070 59.018 -0.036 0.000 1.738 164 C CB -0.839 26.862 27.740 -0.065 0.000 1.987 164 C HN 0.633 nan 8.230 nan 0.000 0.492 165 C N 0.727 119.997 119.300 -0.049 0.000 2.413 165 C HA -0.123 4.358 4.460 0.034 0.000 0.277 165 C C 2.009 176.989 174.990 -0.016 0.000 1.265 165 C CA 1.216 60.217 59.018 -0.030 0.000 1.752 165 C CB -1.277 26.446 27.740 -0.029 0.000 1.998 165 C HN 0.588 nan 8.230 nan 0.000 0.489 166 D N 0.300 120.690 120.400 -0.016 0.000 2.363 166 D HA -0.012 4.648 4.640 0.034 0.000 0.226 166 D C 0.944 177.238 176.300 -0.010 0.000 1.020 166 D CA 0.517 54.511 54.000 -0.010 0.000 0.892 166 D CB -0.192 40.602 40.800 -0.009 0.000 0.900 166 D HN 0.308 nan 8.370 nan 0.000 0.531 167 K N 0.189 120.581 120.400 -0.013 0.000 3.071 167 K HA -0.199 4.142 4.320 0.034 0.000 0.265 167 K C -0.069 176.523 176.600 -0.014 0.000 1.060 167 K CA 0.587 56.865 56.287 -0.014 0.000 0.767 167 K CB -1.386 31.108 32.500 -0.010 0.000 1.241 167 K HN 0.341 nan 8.250 nan 0.000 0.486 168 K N 0.327 120.719 120.400 -0.014 0.000 2.095 168 K HA 0.312 4.653 4.320 0.034 0.000 0.252 168 K C 0.279 176.869 176.600 -0.017 0.000 0.977 168 K CA -0.526 55.753 56.287 -0.014 0.000 0.900 168 K CB 1.005 33.498 32.500 -0.011 0.000 1.060 168 K HN -0.027 nan 8.250 nan 0.000 0.449 169 S N 0.700 116.387 115.700 -0.021 0.000 2.558 169 S HA -0.038 4.453 4.470 0.034 0.000 0.293 169 S C -0.343 174.242 174.600 -0.026 0.000 1.292 169 S CA -0.239 57.944 58.200 -0.029 0.000 1.063 169 S CB 0.048 63.229 63.200 -0.032 0.000 0.831 169 S HN 0.596 nan 8.310 nan 0.000 0.499 170 C N 3.448 122.726 119.300 -0.038 0.000 2.599 170 C HA 0.600 5.081 4.460 0.034 0.000 0.354 170 C C 1.535 176.470 174.990 -0.091 0.000 1.092 170 C CA -0.409 58.588 59.018 -0.035 0.000 1.280 170 C CB 0.125 27.879 27.740 0.023 0.000 1.829 170 C HN 1.008 nan 8.230 nan 0.000 0.454 171 G N 3.938 112.681 108.800 -0.095 0.000 2.469 171 G HA2 -0.231 3.750 3.960 0.034 0.000 0.220 171 G HA3 -0.231 3.750 3.960 0.034 0.000 0.220 171 G C 1.101 175.870 174.900 -0.219 0.000 1.136 171 G CA 1.586 46.608 45.100 -0.131 0.000 0.759 171 G HN 0.852 nan 8.290 nan 0.000 0.562 172 N N -0.267 118.262 118.700 -0.285 0.000 2.270 172 N HA 0.014 4.775 4.740 0.034 0.000 0.181 172 N C 2.053 177.132 175.510 -0.717 0.000 1.016 172 N CA 0.595 53.311 53.050 -0.556 0.000 0.870 172 N CB -0.218 37.832 38.487 -0.728 0.000 0.979 172 N HN 0.244 nan 8.380 nan 0.000 0.431 173 R N 1.060 121.279 120.500 -0.469 0.000 2.127 173 R HA -0.061 4.299 4.340 0.034 0.000 0.238 173 R C 0.940 177.045 176.300 -0.324 0.000 1.134 173 R CA 1.229 57.148 56.100 -0.303 0.000 0.975 173 R CB -0.085 30.155 30.300 -0.100 0.000 0.865 173 R HN 0.261 nan 8.270 nan 0.000 0.447 174 N N 0.633 119.159 118.700 -0.290 0.000 2.149 174 N HA -0.161 4.599 4.740 0.034 0.000 0.188 174 N C 1.335 176.619 175.510 -0.378 0.000 1.019 174 N CA 1.232 54.119 53.050 -0.271 0.000 0.857 174 N CB -0.122 38.242 38.487 -0.204 0.000 0.997 174 N HN 0.282 nan 8.380 nan 0.000 0.426 175 E N -0.436 119.480 120.200 -0.473 0.000 2.166 175 E HA 0.048 4.419 4.350 0.034 0.000 0.192 175 E C 0.522 176.494 176.600 -1.046 0.000 0.967 175 E CA 0.785 56.835 56.400 -0.583 0.000 0.840 175 E CB -0.001 29.439 29.700 -0.434 0.000 0.795 175 E HN 0.452 nan 8.360 nan 0.000 0.470 176 T N 0.208 114.181 114.554 -0.967 0.000 3.504 176 T HA 0.342 4.713 4.350 0.034 0.000 0.286 176 T C -2.763 171.583 174.700 -0.590 0.000 1.530 176 T CA -1.899 59.558 62.100 -1.072 0.000 1.652 176 T CB 1.361 69.687 68.868 -0.903 0.000 0.895 176 T HN -0.189 nan 8.240 nan 0.000 0.674 177 P HA 0.268 nan 4.420 nan 0.000 0.272 177 P C 0.771 178.042 177.300 -0.048 0.000 1.230 177 P CA -0.243 62.735 63.100 -0.203 0.000 0.788 177 P CB 1.121 32.717 31.700 -0.175 0.000 0.949 178 S N -0.548 115.124 115.700 -0.046 0.000 2.387 178 S HA -0.052 4.438 4.470 0.034 0.000 0.226 178 S C 0.414 175.107 174.600 0.154 0.000 1.026 178 S CA 1.024 59.217 58.200 -0.012 0.000 0.972 178 S CB -0.545 62.467 63.200 -0.313 0.000 0.814 178 S HN 0.570 nan 8.310 nan 0.000 0.477 179 D N 2.915 123.357 120.400 0.070 0.000 2.371 179 D HA 0.240 4.901 4.640 0.034 0.000 0.256 179 D C -2.491 173.739 176.300 -0.116 0.000 1.193 179 D CA -1.662 52.362 54.000 0.039 0.000 0.881 179 D CB 0.410 41.200 40.800 -0.016 0.000 1.143 179 D HN 0.115 nan 8.370 nan 0.000 0.473 180 P HA -0.069 nan 4.420 nan 0.000 0.265 180 P C -0.285 176.750 177.300 -0.441 0.000 1.187 180 P CA -0.076 62.583 63.100 -0.736 0.000 0.766 180 P CB 0.537 31.387 31.700 -1.416 0.000 0.820 181 V N 5.069 124.770 119.914 -0.355 0.000 2.407 181 V HA 0.231 4.372 4.120 0.034 0.000 0.278 181 V C 0.715 176.677 176.094 -0.219 0.000 1.037 181 V CA -0.453 61.726 62.300 -0.202 0.000 0.900 181 V CB 0.706 32.499 31.823 -0.051 0.000 0.983 181 V HN 0.351 nan 8.190 nan 0.000 0.459 182 I N 6.314 126.774 120.570 -0.184 0.000 2.379 182 I HA 0.340 4.530 4.170 0.034 0.000 0.290 182 I C -0.233 175.834 176.117 -0.084 0.000 1.063 182 I CA 0.242 61.447 61.300 -0.159 0.000 1.351 182 I CB 0.513 38.405 38.000 -0.180 0.000 1.410 182 I HN 0.427 nan 8.210 nan 0.000 0.505 183 I N 5.806 126.371 120.570 -0.009 0.000 2.378 183 I HA 0.228 4.419 4.170 0.034 0.000 0.291 183 I C -0.282 175.937 176.117 0.170 0.000 0.992 183 I CA -0.600 60.739 61.300 0.066 0.000 1.154 183 I CB 1.379 39.426 38.000 0.079 0.000 1.315 183 I HN 0.560 nan 8.210 nan 0.000 0.448 184 D N 6.248 126.714 120.400 0.111 0.000 2.686 184 D HA -0.227 4.434 4.640 0.034 0.000 0.235 184 D C 0.996 177.310 176.300 0.024 0.000 1.160 184 D CA 0.814 54.896 54.000 0.137 0.000 0.645 184 D CB -0.584 40.393 40.800 0.295 0.000 1.039 184 D HN 0.790 nan 8.370 nan 0.000 0.423 185 R N -2.617 117.771 120.500 -0.188 0.000 3.986 185 R HA -0.314 4.046 4.340 0.034 0.000 0.379 185 R C 1.185 177.030 176.300 -0.758 0.000 0.669 185 R CA 2.273 58.047 56.100 -0.543 0.000 1.661 185 R CB -1.660 28.156 30.300 -0.806 0.000 2.089 185 R HN 0.370 nan 8.270 nan 0.000 0.432 186 F N -1.073 118.667 119.950 -0.350 0.000 2.706 186 F HA 0.379 4.926 4.527 0.033 0.000 0.313 186 F C 0.272 175.625 175.800 -0.745 0.000 1.096 186 F CA -0.365 57.268 58.000 -0.612 0.000 1.219 186 F CB 0.660 39.177 39.000 -0.804 0.000 1.051 186 F HN -0.191 nan 8.300 nan 0.000 0.568 187 F N 0.834 120.794 119.950 0.017 0.000 2.480 187 F HA 0.612 5.161 4.527 0.036 0.000 0.329 187 F C -0.501 175.233 175.800 -0.110 0.000 1.091 187 F CA -1.347 56.644 58.000 -0.014 0.000 0.972 187 F CB 1.489 40.504 39.000 0.024 0.000 1.150 187 F HN -0.392 nan 8.300 nan 0.000 0.467 188 L N 3.598 124.862 121.223 0.069 0.000 2.377 188 L HA 0.403 4.764 4.340 0.034 0.000 0.270 188 L C -0.584 176.168 176.870 -0.196 0.000 0.991 188 L CA -0.777 53.963 54.840 -0.166 0.000 0.851 188 L CB 1.217 43.162 42.059 -0.191 0.000 1.218 188 L HN 0.564 nan 8.230 nan 0.000 0.420 189 K N 4.014 124.208 120.400 -0.343 0.000 2.211 189 K HA 0.518 4.858 4.320 0.034 0.000 0.275 189 K C -1.362 174.811 176.600 -0.712 0.000 1.024 189 K CA -0.328 55.712 56.287 -0.413 0.000 0.887 189 K CB 0.648 32.944 32.500 -0.341 0.000 1.084 189 K HN 0.330 nan 8.250 nan 0.000 0.463 190 F N 4.078 123.512 119.950 -0.861 0.000 2.443 190 F HA 0.453 4.999 4.527 0.032 0.000 0.335 190 F C -0.484 174.852 175.800 -0.774 0.000 1.104 190 F CA -0.519 56.992 58.000 -0.815 0.000 1.013 190 F CB 1.059 39.307 39.000 -1.253 0.000 1.136 190 F HN 0.360 nan 8.300 nan 0.000 0.470 191 F N 3.922 123.835 119.950 -0.062 0.000 2.507 191 F HA 0.723 5.267 4.527 0.029 0.000 0.325 191 F C -0.819 175.029 175.800 0.081 0.000 1.116 191 F CA -0.881 57.110 58.000 -0.014 0.000 0.930 191 F CB 1.856 40.813 39.000 -0.071 0.000 1.146 191 F HN 0.197 nan 8.300 nan 0.000 0.447 192 L N 3.336 124.716 121.223 0.262 0.000 2.724 192 L HA 0.468 4.829 4.340 0.034 0.000 0.258 192 L C -1.645 175.339 176.870 0.190 0.000 0.967 192 L CA -0.862 54.071 54.840 0.155 0.000 0.891 192 L CB 2.384 44.327 42.059 -0.194 0.000 1.456 192 L HN 0.606 nan 8.230 nan 0.000 0.416 193 K N 2.325 122.880 120.400 0.258 0.000 2.443 193 K HA 0.620 4.961 4.320 0.034 0.000 0.252 193 K C -1.562 175.215 176.600 0.296 0.000 0.933 193 K CA -0.495 55.883 56.287 0.152 0.000 0.792 193 K CB 1.773 34.028 32.500 -0.408 0.000 1.185 193 K HN 0.735 nan 8.250 nan 0.000 0.425 194 C N 3.638 123.140 119.300 0.337 0.000 2.330 194 C HA 0.456 4.937 4.460 0.034 0.000 0.344 194 C C 0.220 175.270 174.990 0.100 0.000 1.273 194 C CA -0.449 58.704 59.018 0.225 0.000 1.879 194 C CB -0.353 27.485 27.740 0.163 0.000 2.376 194 C HN 0.988 nan 8.230 nan 0.000 0.534 195 N N 2.689 121.457 118.700 0.114 0.000 2.467 195 N HA 0.263 5.024 4.740 0.034 0.000 0.278 195 N C -0.832 174.802 175.510 0.207 0.000 1.306 195 N CA 0.118 53.240 53.050 0.119 0.000 0.905 195 N CB 0.088 38.630 38.487 0.091 0.000 1.236 195 N HN 0.842 nan 8.380 nan 0.000 0.509 196 Q N 0.481 120.382 119.800 0.169 0.000 2.269 196 Q HA 0.387 4.747 4.340 0.034 0.000 0.263 196 Q C -1.452 174.672 176.000 0.206 0.000 0.983 196 Q CA -0.637 55.261 55.803 0.158 0.000 0.777 196 Q CB 0.412 29.233 28.738 0.139 0.000 1.273 196 Q HN 0.141 nan 8.270 nan 0.000 0.440 197 N N 1.837 120.590 118.700 0.087 0.000 2.416 197 N HA 0.039 4.799 4.740 0.034 0.000 0.246 197 N C 0.468 176.022 175.510 0.074 0.000 1.260 197 N CA -0.010 53.043 53.050 0.004 0.000 0.897 197 N CB 0.457 38.916 38.487 -0.046 0.000 1.110 197 N HN 0.712 nan 8.380 nan 0.000 0.439 198 C N 0.043 119.220 119.300 -0.205 0.000 2.446 198 C HA 0.004 4.484 4.460 0.034 0.000 0.277 198 C C 1.029 176.026 174.990 0.013 0.000 1.275 198 C CA 0.298 59.165 59.018 -0.251 0.000 1.727 198 C CB -0.961 26.562 27.740 -0.362 0.000 2.010 198 C HN 0.514 nan 8.230 nan 0.000 0.486 199 L N 0.750 122.001 121.223 0.047 0.000 2.357 199 L HA 0.263 4.624 4.340 0.034 0.000 0.273 199 L C 0.780 177.670 176.870 0.033 0.000 1.080 199 L CA -0.147 54.731 54.840 0.064 0.000 0.803 199 L CB 0.865 42.988 42.059 0.106 0.000 1.174 199 L HN 0.000 nan 8.230 nan 0.000 0.443 200 K N 0.727 121.142 120.400 0.025 0.000 2.352 200 K HA 0.184 4.525 4.320 0.034 0.000 0.194 200 K C -0.348 176.252 176.600 0.000 0.000 1.038 200 K CA 0.350 56.639 56.287 0.005 0.000 1.023 200 K CB 0.317 32.816 32.500 -0.001 0.000 0.840 200 K HN 0.563 nan 8.250 nan 0.000 0.519 201 N N -0.689 118.018 118.700 0.011 0.000 2.405 201 N HA 0.518 5.279 4.740 0.034 0.000 0.285 201 N C -1.386 174.133 175.510 0.016 0.000 1.262 201 N CA -0.821 52.234 53.050 0.008 0.000 0.773 201 N CB 1.677 40.168 38.487 0.007 0.000 1.490 201 N HN -0.023 nan 8.380 nan 0.000 0.486 202 A N 0.220 123.047 122.820 0.012 0.000 2.366 202 A HA 0.700 5.040 4.320 0.034 0.000 0.250 202 A C 0.852 178.445 177.584 0.016 0.000 1.099 202 A CA 0.731 52.777 52.037 0.015 0.000 0.794 202 A CB -0.665 18.341 19.000 0.011 0.000 1.056 202 A HN 0.995 nan 8.150 nan 0.000 0.499 203 G N -0.147 108.663 108.800 0.017 0.000 2.603 203 G HA2 -0.004 3.977 3.960 0.034 0.000 0.686 203 G HA3 -0.004 3.977 3.960 0.034 0.000 0.686 203 G C -0.321 174.589 174.900 0.016 0.000 1.286 203 G CA -0.197 44.910 45.100 0.013 0.000 0.871 203 G HN 1.364 nan 8.290 nan 0.000 0.568 204 N N 1.353 120.058 118.700 0.008 0.000 2.315 204 N HA 0.212 4.973 4.740 0.034 0.000 0.270 204 N C -1.728 173.785 175.510 0.005 0.000 1.329 204 N CA -0.393 52.659 53.050 0.004 0.000 0.860 204 N CB -0.019 38.466 38.487 -0.003 0.000 1.095 204 N HN 0.422 nan 8.380 nan 0.000 0.487 205 P HA -0.054 nan 4.420 nan 0.000 0.259 205 P C 0.128 177.424 177.300 -0.006 0.000 1.155 205 P CA 0.269 63.374 63.100 0.008 0.000 0.759 205 P CB 0.489 32.181 31.700 -0.013 0.000 0.753 206 R N 2.102 122.603 120.500 0.002 0.000 2.128 206 R HA 0.107 4.467 4.340 0.034 0.000 0.211 206 R C -0.041 176.254 176.300 -0.008 0.000 1.067 206 R CA 0.912 57.011 56.100 -0.002 0.000 1.010 206 R CB -0.230 30.073 30.300 0.005 0.000 0.922 206 R HN 0.535 nan 8.270 nan 0.000 0.457 207 D N -1.548 118.847 120.400 -0.007 0.000 2.752 207 D HA 0.096 4.756 4.640 0.034 0.000 0.242 207 D C -0.850 175.440 176.300 -0.018 0.000 1.295 207 D CA -0.554 53.439 54.000 -0.012 0.000 0.846 207 D CB -0.002 40.797 40.800 -0.002 0.000 1.454 207 D HN -0.222 nan 8.370 nan 0.000 0.535 208 M N 1.729 121.302 119.600 -0.046 0.000 2.256 208 M HA 0.024 4.524 4.480 0.034 0.000 0.392 208 M C -0.082 176.186 176.300 -0.054 0.000 1.406 208 M CA 0.960 56.211 55.300 -0.081 0.000 0.861 208 M CB 0.025 32.542 32.600 -0.137 0.000 1.977 208 M HN 0.608 nan 8.290 nan 0.000 0.492 209 R N 4.181 124.652 120.500 -0.048 0.000 2.725 209 R HA 0.726 5.086 4.340 0.034 0.000 0.277 209 R C -1.165 175.084 176.300 -0.086 0.000 0.987 209 R CA -0.835 55.251 56.100 -0.023 0.000 0.901 209 R CB 1.414 31.734 30.300 0.033 0.000 1.207 209 R HN 0.747 nan 8.270 nan 0.000 0.463 210 R N 2.050 122.515 120.500 -0.059 0.000 2.888 210 R HA 0.515 4.876 4.340 0.034 0.000 0.264 210 R C -1.199 175.147 176.300 0.077 0.000 1.045 210 R CA -0.764 55.268 56.100 -0.114 0.000 0.962 210 R CB 1.179 31.454 30.300 -0.041 0.000 1.210 210 R HN 0.355 nan 8.270 nan 0.000 0.479 211 F N 0.191 120.142 119.950 0.002 0.000 2.579 211 F HA 0.522 5.069 4.527 0.033 0.000 0.324 211 F C 0.179 175.940 175.800 -0.064 0.000 1.058 211 F CA -1.019 56.962 58.000 -0.031 0.000 0.944 211 F CB 1.503 40.474 39.000 -0.048 0.000 1.245 211 F HN 0.151 nan 8.300 nan 0.000 0.477 212 Q N 0.386 120.270 119.800 0.140 0.000 2.389 212 Q HA 0.548 4.908 4.340 0.034 0.000 0.277 212 Q C -1.523 174.453 176.000 -0.039 0.000 1.082 212 Q CA -1.056 54.742 55.803 -0.008 0.000 0.810 212 Q CB 3.369 32.084 28.738 -0.037 0.000 1.374 212 Q HN 0.341 nan 8.270 nan 0.000 0.422 213 V N 2.513 122.357 119.914 -0.118 0.000 2.427 213 V HA 0.169 4.310 4.120 0.034 0.000 0.268 213 V C -0.092 175.985 176.094 -0.028 0.000 1.046 213 V CA -0.311 61.938 62.300 -0.087 0.000 0.970 213 V CB 0.896 32.586 31.823 -0.222 0.000 1.001 213 V HN 0.483 nan 8.190 nan 0.000 0.476 214 V N 6.134 126.047 119.914 -0.001 0.000 2.481 214 V HA 0.451 4.591 4.120 0.034 0.000 0.286 214 V C 0.020 176.110 176.094 -0.006 0.000 1.042 214 V CA -0.445 61.861 62.300 0.010 0.000 0.928 214 V CB 1.934 33.746 31.823 -0.019 0.000 0.986 214 V HN 0.587 nan 8.190 nan 0.000 0.462 215 V N 4.515 124.407 119.914 -0.037 0.000 2.487 215 V HA 0.791 4.932 4.120 0.034 0.000 0.298 215 V C -0.093 175.848 176.094 -0.255 0.000 1.028 215 V CA -0.076 62.110 62.300 -0.190 0.000 0.860 215 V CB 1.962 33.674 31.823 -0.185 0.000 0.991 215 V HN 1.100 nan 8.190 nan 0.000 0.427 216 S N 1.775 117.266 115.700 -0.349 0.000 2.656 216 S HA 0.413 4.903 4.470 0.034 0.000 0.273 216 S C 0.398 174.898 174.600 -0.168 0.000 1.168 216 S CA 0.091 58.156 58.200 -0.225 0.000 0.817 216 S CB 1.847 64.976 63.200 -0.118 0.000 1.146 216 S HN 0.829 nan 8.310 nan 0.000 0.475 217 T N -1.493 113.069 114.554 0.015 0.000 3.107 217 T HA 0.344 4.715 4.350 0.034 0.000 0.249 217 T C 0.771 175.616 174.700 0.241 0.000 1.096 217 T CA 0.746 62.953 62.100 0.180 0.000 1.012 217 T CB -0.834 68.154 68.868 0.200 0.000 0.977 217 T HN 1.153 nan 8.240 nan 0.000 0.527 218 T N -1.953 112.621 114.554 0.034 0.000 2.887 218 T HA 0.564 4.935 4.350 0.034 0.000 0.292 218 T C 1.050 175.316 174.700 -0.723 0.000 1.087 218 T CA -0.537 61.392 62.100 -0.285 0.000 1.009 218 T CB 1.750 70.525 68.868 -0.155 0.000 1.203 218 T HN -0.168 nan 8.240 nan 0.000 0.518 219 V N 0.261 119.576 119.914 -0.999 0.000 2.626 219 V HA 0.000 4.141 4.120 0.034 0.000 0.252 219 V C 1.520 177.402 176.094 -0.354 0.000 1.067 219 V CA 0.892 62.708 62.300 -0.806 0.000 1.081 219 V CB -0.988 30.472 31.823 -0.605 0.000 0.686 219 V HN 0.899 nan 8.190 nan 0.000 0.468 220 N N 1.530 120.073 118.700 -0.262 0.000 2.452 220 N HA 0.047 4.808 4.740 0.034 0.000 0.266 220 N C 0.518 175.960 175.510 -0.113 0.000 1.175 220 N CA 0.478 53.441 53.050 -0.145 0.000 0.945 220 N CB 1.897 40.322 38.487 -0.103 0.000 1.063 220 N HN 0.277 nan 8.380 nan 0.000 0.472 221 V N 0.502 120.366 119.914 -0.084 0.000 3.427 221 V HA 0.181 4.322 4.120 0.034 0.000 0.305 221 V C 0.928 176.995 176.094 -0.044 0.000 1.412 221 V CA 0.315 62.575 62.300 -0.065 0.000 1.086 221 V CB -0.001 31.788 31.823 -0.057 0.000 0.964 221 V HN 0.602 nan 8.190 nan 0.000 0.439 222 D N 0.417 120.795 120.400 -0.037 0.000 2.339 222 D HA 0.295 4.955 4.640 0.034 0.000 0.217 222 D C 1.227 177.522 176.300 -0.008 0.000 1.050 222 D CA 1.067 55.054 54.000 -0.021 0.000 0.856 222 D CB 0.490 41.278 40.800 -0.020 0.000 0.922 222 D HN 0.456 nan 8.370 nan 0.000 0.518 223 G N -0.835 107.963 108.800 -0.003 0.000 3.387 223 G HA2 0.119 4.100 3.960 0.034 0.000 0.194 223 G HA3 0.119 4.100 3.960 0.034 0.000 0.194 223 G C -0.829 174.102 174.900 0.052 0.000 1.417 223 G CA -0.573 44.545 45.100 0.029 0.000 0.777 223 G HN 0.313 nan 8.290 nan 0.000 0.721 224 H N 0.633 119.700 119.070 -0.003 0.000 2.668 224 H HA 0.472 5.049 4.556 0.035 0.000 0.303 224 H C -0.416 174.914 175.328 0.005 0.000 1.074 224 H CA -0.091 55.962 56.048 0.008 0.000 1.406 224 H CB 0.889 30.661 29.762 0.016 0.000 1.442 224 H HN 0.296 nan 8.280 nan 0.000 0.482 225 V N 2.966 122.553 119.914 -0.544 0.000 3.113 225 V HA 0.288 4.429 4.120 0.034 0.000 0.316 225 V C 0.918 176.702 176.094 -0.518 0.000 1.125 225 V CA -0.944 61.117 62.300 -0.398 0.000 1.026 225 V CB 1.855 33.569 31.823 -0.181 0.000 1.080 225 V HN 0.736 nan 8.190 nan 0.000 0.444 226 L N 1.006 122.084 121.223 -0.241 0.000 2.127 226 L HA 0.585 4.946 4.340 0.034 0.000 0.203 226 L C 1.055 177.929 176.870 0.006 0.000 1.080 226 L CA 1.621 56.410 54.840 -0.086 0.000 0.768 226 L CB -0.041 42.028 42.059 0.017 0.000 0.924 226 L HN 1.003 nan 8.230 nan 0.000 0.444 227 A N -1.034 121.803 122.820 0.029 0.000 2.605 227 A HA 0.641 4.982 4.320 0.034 0.000 0.294 227 A C -1.492 176.218 177.584 0.211 0.000 1.062 227 A CA -0.429 51.708 52.037 0.165 0.000 0.682 227 A CB 1.490 20.642 19.000 0.253 0.000 1.278 227 A HN -0.214 nan 8.150 nan 0.000 0.410 228 V N 1.599 121.630 119.914 0.196 0.000 2.656 228 V HA 0.702 4.843 4.120 0.034 0.000 0.307 228 V C 0.699 176.712 176.094 -0.134 0.000 1.051 228 V CA -0.009 62.327 62.300 0.060 0.000 0.893 228 V CB 1.825 33.646 31.823 -0.004 0.000 0.999 228 V HN 1.369 nan 8.190 nan 0.000 0.426 229 S N 2.673 118.088 115.700 -0.476 0.000 2.686 229 S HA 0.409 4.900 4.470 0.034 0.000 0.270 229 S C -0.195 174.139 174.600 -0.443 0.000 1.194 229 S CA -0.669 56.949 58.200 -0.971 0.000 0.990 229 S CB 1.013 63.448 63.200 -1.275 0.000 1.029 229 S HN 0.661 nan 8.310 nan 0.000 0.560 230 D N 1.390 121.555 120.400 -0.392 0.000 2.361 230 D HA 0.241 4.902 4.640 0.034 0.000 0.239 230 D C 0.031 176.248 176.300 -0.138 0.000 1.200 230 D CA 0.097 53.985 54.000 -0.187 0.000 0.915 230 D CB 0.025 40.753 40.800 -0.120 0.000 1.170 230 D HN 0.511 nan 8.370 nan 0.000 0.444 231 N N 0.553 119.213 118.700 -0.067 0.000 2.353 231 N HA 0.025 4.785 4.740 0.034 0.000 0.248 231 N C -0.245 175.252 175.510 -0.021 0.000 1.240 231 N CA 0.625 53.657 53.050 -0.030 0.000 0.862 231 N CB 0.271 38.752 38.487 -0.010 0.000 1.086 231 N HN 0.285 nan 8.380 nan 0.000 0.453 232 M N 1.624 121.215 119.600 -0.016 0.000 2.393 232 M HA 0.329 4.829 4.480 0.034 0.000 0.299 232 M C -1.006 175.267 176.300 -0.045 0.000 1.103 232 M CA -0.666 54.609 55.300 -0.042 0.000 0.910 232 M CB 2.219 34.759 32.600 -0.100 0.000 1.659 232 M HN 0.399 nan 8.290 nan 0.000 0.445 233 F N 3.712 123.535 119.950 -0.213 0.000 2.347 233 F HA 0.603 5.152 4.527 0.036 0.000 0.366 233 F C -1.127 174.500 175.800 -0.288 0.000 1.107 233 F CA -0.914 56.927 58.000 -0.264 0.000 1.058 233 F CB 0.778 39.697 39.000 -0.135 0.000 1.236 233 F HN 0.232 nan 8.300 nan 0.000 0.456 234 V N 6.724 126.238 119.914 -0.667 0.000 2.383 234 V HA 0.287 4.427 4.120 0.034 0.000 0.275 234 V C -0.290 175.297 176.094 -0.846 0.000 1.036 234 V CA -0.260 61.634 62.300 -0.677 0.000 0.889 234 V CB 0.670 32.308 31.823 -0.307 0.000 0.985 234 V HN 0.909 nan 8.190 nan 0.000 0.459 235 H N 2.806 121.390 119.070 -0.811 0.000 3.043 235 H HA 0.643 5.216 4.556 0.029 0.000 0.302 235 H C -0.360 174.757 175.328 -0.352 0.000 1.506 235 H CA -1.185 54.459 56.048 -0.673 0.000 1.282 235 H CB 1.169 30.407 29.762 -0.873 0.000 1.914 235 H HN 0.325 nan 8.280 nan 0.000 0.625 236 N N -0.170 118.523 118.700 -0.012 0.000 2.646 236 N HA 0.141 4.902 4.740 0.034 0.000 0.303 236 N C -1.586 173.991 175.510 0.111 0.000 1.921 236 N CA -0.361 52.692 53.050 0.005 0.000 0.872 236 N CB -0.047 38.421 38.487 -0.032 0.000 1.327 236 N HN 0.671 nan 8.380 nan 0.000 0.492 237 N N -0.423 118.456 118.700 0.298 0.000 2.540 237 N HA 0.136 4.896 4.740 0.034 0.000 0.275 237 N C 0.649 176.220 175.510 0.101 0.000 1.053 237 N CA -0.359 52.760 53.050 0.115 0.000 0.876 237 N CB 1.173 39.651 38.487 -0.015 0.000 1.284 237 N HN 0.069 nan 8.380 nan 0.000 0.518 238 S N 2.843 118.588 115.700 0.074 0.000 2.515 238 S HA -0.015 4.475 4.470 0.034 0.000 0.231 238 S C 0.775 175.405 174.600 0.051 0.000 0.987 238 S CA 0.744 58.985 58.200 0.069 0.000 0.936 238 S CB -0.144 63.084 63.200 0.047 0.000 0.766 238 S HN 0.577 nan 8.310 nan 0.000 0.528 239 K N -0.171 120.247 120.400 0.030 0.000 2.397 239 K HA 0.227 4.568 4.320 0.034 0.000 0.202 239 K C 1.143 177.730 176.600 -0.022 0.000 1.022 239 K CA -0.002 56.288 56.287 0.004 0.000 1.141 239 K CB -0.031 32.467 32.500 -0.004 0.000 0.857 239 K HN 0.444 nan 8.250 nan 0.000 0.514 240 H N 0.491 119.484 119.070 -0.129 0.000 2.421 240 H HA -0.042 4.532 4.556 0.030 0.000 0.298 240 H C 1.964 177.216 175.328 -0.127 0.000 1.087 240 H CA 1.930 57.855 56.048 -0.204 0.000 1.330 240 H CB -0.014 29.501 29.762 -0.413 0.000 1.388 240 H HN 0.290 nan 8.280 nan 0.000 0.526 241 G N 0.038 108.799 108.800 -0.066 0.000 2.535 241 G HA2 -0.188 3.793 3.960 0.034 0.000 0.218 241 G HA3 -0.188 3.793 3.960 0.034 0.000 0.218 241 G C 1.372 176.213 174.900 -0.098 0.000 1.122 241 G CA 0.537 45.589 45.100 -0.081 0.000 0.769 241 G HN 0.367 nan 8.290 nan 0.000 0.549 242 E N 0.684 120.818 120.200 -0.110 0.000 2.371 242 E HA -0.011 4.360 4.350 0.034 0.000 0.194 242 E C 0.700 177.236 176.600 -0.107 0.000 1.012 242 E CA -0.164 56.186 56.400 -0.084 0.000 0.860 242 E CB -0.177 29.487 29.700 -0.060 0.000 0.811 242 E HN 0.589 nan 8.360 nan 0.000 0.502 243 N N 0.913 119.492 118.700 -0.202 0.000 2.407 243 N HA -0.003 4.758 4.740 0.034 0.000 0.250 243 N C -0.152 175.319 175.510 -0.064 0.000 1.236 243 N CA -0.204 52.736 53.050 -0.184 0.000 0.879 243 N CB 0.633 38.901 38.487 -0.365 0.000 1.088 243 N HN -0.017 nan 8.380 nan 0.000 0.450 244 L N 2.247 123.467 121.223 -0.004 0.000 2.525 244 L HA 0.022 4.383 4.340 0.034 0.000 0.278 244 L C -0.429 176.560 176.870 0.199 0.000 1.218 244 L CA 0.812 55.691 54.840 0.066 0.000 0.878 244 L CB -0.191 41.896 42.059 0.048 0.000 1.127 244 L HN 0.575 nan 8.230 nan 0.000 0.492 245 Y N 2.070 122.373 120.300 0.004 0.000 2.552 245 Y HA 0.137 4.709 4.550 0.036 0.000 0.337 245 Y C 0.481 176.413 175.900 0.054 0.000 1.094 245 Y CA -1.144 56.978 58.100 0.037 0.000 1.028 245 Y CB 1.415 39.854 38.460 -0.036 0.000 1.321 245 Y HN 0.493 nan 8.280 nan 0.000 0.456 246 F N 1.128 120.707 119.950 -0.617 0.000 2.604 246 F HA 0.168 4.720 4.527 0.041 0.000 0.298 246 F C 0.349 175.997 175.800 -0.253 0.000 1.131 246 F CA 0.803 58.576 58.000 -0.379 0.000 1.457 246 F CB 0.057 38.831 39.000 -0.377 0.000 1.095 246 F HN 0.480 nan 8.300 nan 0.000 0.574 247 Q N 0.000 119.299 119.800 -0.835 0.000 2.315 247 Q HA 0.000 4.361 4.340 0.034 0.000 0.214 247 Q CA 0.000 55.492 55.803 -0.519 0.000 1.022 247 Q CB 0.000 28.237 28.738 -0.834 0.000 1.108 247 Q HN 0.000 nan 8.270 nan 0.000 0.481