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 3kj4_1_C DATA FIRST_RESID 1 DATA SEQUENCE QVQLKESGPG LVAPSQSLSI ScSVSGFSLS SYGVHWVRQS PGQGLEWLGV DATA SEQUENCE IWSGGNTHYN SALMSRLSIS KENSKNQVFL KMNSLQTDDT AIYYcARXXX DATA SEQUENCE XYEGAWFAYW GQGTLVTVSA AKTTPPSVYP LAPGSAAQTN SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV PSSTWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.991 176.000 -0.014 0.000 1.003 1 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 1 Q CB 0.000 28.747 28.738 0.016 0.000 1.108 2 V N 3.550 123.400 119.914 -0.107 0.000 2.377 2 V HA 0.047 4.167 4.120 -0.000 0.000 0.254 2 V C 0.384 176.390 176.094 -0.146 0.000 1.060 2 V CA 0.680 62.823 62.300 -0.262 0.000 1.068 2 V CB 0.177 31.433 31.823 -0.946 0.000 1.113 2 V HN 0.096 nan 8.190 nan 0.000 0.484 3 Q N 5.026 124.839 119.800 0.021 0.000 2.309 3 Q HA 0.631 4.971 4.340 -0.000 0.000 0.264 3 Q C -1.203 174.856 176.000 0.099 0.000 1.008 3 Q CA -0.867 54.968 55.803 0.054 0.000 0.853 3 Q CB 3.007 31.773 28.738 0.046 0.000 1.314 3 Q HN 0.353 nan 8.270 nan 0.000 0.448 4 L N 1.937 123.212 121.223 0.087 0.000 2.406 4 L HA 0.499 4.838 4.340 -0.000 0.000 0.272 4 L C -0.367 176.552 176.870 0.082 0.000 0.980 4 L CA -0.302 54.584 54.840 0.076 0.000 0.831 4 L CB 1.606 43.702 42.059 0.062 0.000 1.253 4 L HN 0.522 nan 8.230 nan 0.000 0.406 5 K N 2.689 123.130 120.400 0.068 0.000 2.613 5 K HA 0.409 4.728 4.320 -0.000 0.000 0.248 5 K C -0.851 175.806 176.600 0.095 0.000 0.959 5 K CA -0.523 55.812 56.287 0.081 0.000 0.855 5 K CB 2.157 34.697 32.500 0.067 0.000 1.143 5 K HN 0.575 nan 8.250 nan 0.000 0.437 6 E N 0.768 121.040 120.200 0.121 0.000 2.319 6 E HA 0.318 4.668 4.350 -0.000 0.000 0.268 6 E C -0.397 176.270 176.600 0.112 0.000 1.050 6 E CA -0.471 56.030 56.400 0.169 0.000 0.878 6 E CB 1.552 31.397 29.700 0.242 0.000 1.066 6 E HN 0.337 nan 8.360 nan 0.000 0.406 7 S N 0.425 116.189 115.700 0.106 0.000 2.599 7 S HA 0.708 5.178 4.470 -0.000 0.000 0.287 7 S C 0.200 174.803 174.600 0.006 0.000 1.105 7 S CA -0.396 57.831 58.200 0.045 0.000 0.899 7 S CB 1.005 64.230 63.200 0.042 0.000 1.100 7 S HN 0.627 nan 8.310 nan 0.000 0.482 8 G N 2.175 110.955 108.800 -0.033 0.000 2.661 8 G HA2 0.366 4.326 3.960 -0.000 0.000 0.272 8 G HA3 0.366 4.326 3.960 -0.000 0.000 0.272 8 G C -2.490 172.354 174.900 -0.093 0.000 1.296 8 G CA -0.843 44.211 45.100 -0.077 0.000 0.998 8 G HN 0.606 nan 8.290 nan 0.000 0.553 9 P HA -0.006 nan 4.420 nan 0.000 0.266 9 P C 0.712 177.924 177.300 -0.146 0.000 1.162 9 P CA 1.161 64.179 63.100 -0.137 0.000 0.758 9 P CB 0.461 32.067 31.700 -0.156 0.000 0.774 10 G N 0.963 109.675 108.800 -0.146 0.000 3.274 10 G HA2 0.342 4.302 3.960 -0.000 0.000 0.250 10 G HA3 0.342 4.302 3.960 -0.000 0.000 0.250 10 G C -0.581 174.213 174.900 -0.177 0.000 1.024 10 G CA 0.185 45.195 45.100 -0.150 0.000 0.840 10 G HN 0.461 nan 8.290 nan 0.000 0.522 11 L N 1.483 122.598 121.223 -0.180 0.000 2.528 11 L HA 0.639 4.979 4.340 -0.000 0.000 0.267 11 L C -0.944 175.839 176.870 -0.144 0.000 0.961 11 L CA -1.114 53.612 54.840 -0.190 0.000 0.866 11 L CB 2.134 44.050 42.059 -0.237 0.000 1.248 11 L HN 0.039 nan 8.230 nan 0.000 0.404 12 V N 3.022 122.862 119.914 -0.123 0.000 2.378 12 V HA 0.942 5.062 4.120 -0.000 0.000 0.288 12 V C 0.493 176.549 176.094 -0.062 0.000 1.016 12 V CA -0.251 61.988 62.300 -0.101 0.000 0.840 12 V CB 1.204 32.954 31.823 -0.121 0.000 0.994 12 V HN 1.069 nan 8.190 nan 0.000 0.431 13 A N 6.917 129.706 122.820 -0.051 0.000 2.491 13 A HA 0.587 4.907 4.320 -0.000 0.000 0.261 13 A C -1.990 175.579 177.584 -0.026 0.000 1.101 13 A CA -0.927 51.094 52.037 -0.027 0.000 0.772 13 A CB -0.640 18.344 19.000 -0.026 0.000 1.043 13 A HN 0.838 nan 8.150 nan 0.000 0.501 14 P HA 0.046 nan 4.420 nan 0.000 0.266 14 P C 0.550 177.841 177.300 -0.016 0.000 1.186 14 P CA 0.764 63.859 63.100 -0.009 0.000 0.767 14 P CB 0.440 32.144 31.700 0.005 0.000 0.820 15 S N -0.765 114.923 115.700 -0.019 0.000 3.698 15 S HA -0.208 4.262 4.470 -0.000 0.000 0.338 15 S C 0.127 174.708 174.600 -0.032 0.000 1.089 15 S CA 1.191 59.376 58.200 -0.024 0.000 0.991 15 S CB -1.368 61.822 63.200 -0.017 0.000 0.909 15 S HN 0.681 nan 8.310 nan 0.000 0.485 16 Q N -0.939 118.836 119.800 -0.042 0.000 3.078 16 Q HA 0.717 5.057 4.340 -0.000 0.000 0.348 16 Q C -0.135 175.824 176.000 -0.068 0.000 0.861 16 Q CA -0.278 55.493 55.803 -0.053 0.000 0.822 16 Q CB 1.403 30.109 28.738 -0.053 0.000 1.395 16 Q HN 0.375 nan 8.270 nan 0.000 0.497 17 S N -0.501 115.150 115.700 -0.083 0.000 2.713 17 S HA 0.846 5.316 4.470 -0.000 0.000 0.296 17 S C -1.368 173.154 174.600 -0.131 0.000 1.114 17 S CA -0.690 57.448 58.200 -0.104 0.000 0.997 17 S CB 1.198 64.336 63.200 -0.103 0.000 1.249 17 S HN 0.474 nan 8.310 nan 0.000 0.534 18 L N -0.004 121.122 121.223 -0.161 0.000 2.472 18 L HA 0.728 5.068 4.340 -0.000 0.000 0.260 18 L C -1.130 175.610 176.870 -0.217 0.000 0.963 18 L CA -0.038 54.676 54.840 -0.209 0.000 0.829 18 L CB 2.320 44.214 42.059 -0.276 0.000 1.348 18 L HN 0.737 nan 8.230 nan 0.000 0.408 19 S N 5.212 120.783 115.700 -0.215 0.000 2.279 19 S HA 0.573 5.043 4.470 -0.000 0.000 0.176 19 S C -0.909 173.588 174.600 -0.173 0.000 1.554 19 S CA -0.392 57.691 58.200 -0.194 0.000 1.242 19 S CB -0.182 62.910 63.200 -0.180 0.000 1.163 19 S HN 0.484 nan 8.310 nan 0.000 0.449 20 I N 4.254 124.714 120.570 -0.185 0.000 2.307 20 I HA 0.255 4.424 4.170 -0.000 0.000 0.287 20 I C 0.738 176.927 176.117 0.121 0.000 1.054 20 I CA -0.432 60.816 61.300 -0.087 0.000 1.218 20 I CB 1.138 39.035 38.000 -0.171 0.000 1.398 20 I HN 0.574 nan 8.210 nan 0.000 0.475 21 S N 5.073 120.873 115.700 0.168 0.000 2.564 21 S HA 0.246 4.716 4.470 -0.000 0.000 0.278 21 S C -0.155 174.657 174.600 0.354 0.000 1.333 21 S CA -0.760 57.657 58.200 0.361 0.000 1.048 21 S CB 1.299 64.661 63.200 0.270 0.000 0.900 21 S HN 0.771 nan 8.310 nan 0.000 0.505 22 c N 3.752 122.579 118.600 0.379 0.000 2.386 22 c HA 0.643 5.213 4.570 -0.000 0.000 0.318 22 c C 0.126 174.277 174.090 0.103 0.000 1.128 22 c CA -0.545 55.921 56.329 0.227 0.000 1.438 22 c CB -0.284 42.316 42.510 0.149 0.000 1.987 22 c HN 0.882 nan 8.230 nan 0.000 0.426 23 S N 3.535 119.283 115.700 0.080 0.000 2.481 23 S HA 0.459 4.929 4.470 -0.000 0.000 0.276 23 S C 0.238 174.832 174.600 -0.011 0.000 1.247 23 S CA -0.172 58.043 58.200 0.025 0.000 1.053 23 S CB 0.645 63.865 63.200 0.033 0.000 0.925 23 S HN 1.398 nan 8.310 nan 0.000 0.491 24 V N 2.742 122.609 119.914 -0.079 0.000 2.713 24 V HA 0.956 5.076 4.120 -0.000 0.000 0.307 24 V C -0.128 175.863 176.094 -0.172 0.000 1.052 24 V CA -0.498 61.729 62.300 -0.121 0.000 0.967 24 V CB 1.902 33.565 31.823 -0.266 0.000 1.019 24 V HN 0.693 nan 8.190 nan 0.000 0.459 25 S N 2.214 117.848 115.700 -0.110 0.000 2.546 25 S HA 0.720 5.190 4.470 -0.000 0.000 0.274 25 S C 0.240 174.842 174.600 0.005 0.000 1.121 25 S CA 0.443 58.592 58.200 -0.086 0.000 0.887 25 S CB 1.167 64.351 63.200 -0.026 0.000 1.094 25 S HN 2.852 nan 8.310 nan 0.000 0.474 26 G N 2.573 111.367 108.800 -0.009 0.000 2.291 26 G HA2 -0.008 3.951 3.960 -0.000 0.000 0.271 26 G HA3 -0.008 3.951 3.960 -0.000 0.000 0.271 26 G C -0.274 174.789 174.900 0.272 0.000 1.099 26 G CA 0.551 45.703 45.100 0.087 0.000 0.919 26 G HN 2.064 nan 8.290 nan 0.000 0.496 27 F N -2.624 117.310 119.950 -0.027 0.000 2.690 27 F HA 0.593 5.120 4.527 -0.000 0.000 0.314 27 F C -0.596 175.243 175.800 0.064 0.000 1.057 27 F CA -0.838 57.192 58.000 0.049 0.000 0.998 27 F CB 0.114 39.135 39.000 0.036 0.000 1.249 27 F HN 0.527 nan 8.300 nan 0.000 0.486 28 S N 2.970 118.721 115.700 0.086 0.000 2.564 28 S HA 0.387 4.857 4.470 -0.000 0.000 0.278 28 S C 0.955 175.548 174.600 -0.011 0.000 1.333 28 S CA -0.584 57.595 58.200 -0.035 0.000 1.048 28 S CB 0.854 64.059 63.200 0.009 0.000 0.900 28 S HN 0.841 nan 8.310 nan 0.000 0.505 29 L N 3.906 125.066 121.223 -0.105 0.000 2.201 29 L HA -0.022 4.317 4.340 -0.000 0.000 0.212 29 L C 2.411 179.305 176.870 0.039 0.000 1.105 29 L CA 1.006 55.822 54.840 -0.039 0.000 0.775 29 L CB -0.317 41.684 42.059 -0.096 0.000 0.913 29 L HN 0.712 nan 8.230 nan 0.000 0.440 30 S N -1.794 113.912 115.700 0.011 0.000 2.603 30 S HA -0.012 4.458 4.470 -0.000 0.000 0.220 30 S C 1.694 176.293 174.600 -0.003 0.000 0.967 30 S CA 0.719 58.925 58.200 0.009 0.000 0.920 30 S CB 0.105 63.299 63.200 -0.010 0.000 0.773 30 S HN 0.357 nan 8.310 nan 0.000 0.529 31 S N -0.672 115.032 115.700 0.007 0.000 2.554 31 S HA 0.406 4.876 4.470 -0.000 0.000 0.227 31 S C -0.542 173.888 174.600 -0.282 0.000 1.050 31 S CA -0.250 57.864 58.200 -0.145 0.000 0.927 31 S CB 0.356 63.457 63.200 -0.165 0.000 0.859 31 S HN 0.556 nan 8.310 nan 0.000 0.494 32 Y N 0.161 120.572 120.300 0.185 0.000 2.581 32 Y HA 0.641 5.191 4.550 -0.000 0.000 0.345 32 Y C 0.600 176.628 175.900 0.213 0.000 1.036 32 Y CA -1.109 57.108 58.100 0.195 0.000 1.042 32 Y CB 1.272 39.844 38.460 0.186 0.000 1.289 32 Y HN 0.095 nan 8.280 nan 0.000 0.471 33 G N 0.292 109.325 108.800 0.388 0.000 2.488 33 G HA2 0.580 4.540 3.960 -0.000 0.000 0.318 33 G HA3 0.580 4.540 3.960 -0.000 0.000 0.318 33 G C -1.621 173.370 174.900 0.151 0.000 1.188 33 G CA -0.623 44.623 45.100 0.244 0.000 0.944 33 G HN 0.397 nan 8.290 nan 0.000 0.495 34 V N 1.041 120.928 119.914 -0.044 0.000 2.540 34 V HA 0.419 4.539 4.120 -0.000 0.000 0.302 34 V C -0.589 175.317 176.094 -0.314 0.000 1.035 34 V CA -0.760 61.470 62.300 -0.116 0.000 0.873 34 V CB 1.540 33.279 31.823 -0.139 0.000 0.992 34 V HN 0.739 nan 8.190 nan 0.000 0.428 35 H N 2.106 121.021 119.070 -0.259 0.000 2.616 35 H HA 0.419 4.975 4.556 -0.000 0.000 0.353 35 H C -1.515 173.554 175.328 -0.431 0.000 1.170 35 H CA -0.504 55.430 56.048 -0.191 0.000 1.212 35 H CB 2.129 31.807 29.762 -0.141 0.000 1.653 35 H HN 0.611 nan 8.280 nan 0.000 0.537 36 W N 1.303 122.588 121.300 -0.024 0.000 2.619 36 W HA 0.422 5.082 4.660 -0.000 0.000 0.327 36 W C -0.990 175.492 176.519 -0.061 0.000 1.027 36 W CA -0.509 56.809 57.345 -0.045 0.000 1.233 36 W CB 1.612 31.038 29.460 -0.056 0.000 1.370 36 W HN 0.142 nan 8.180 nan 0.000 0.453 37 V N 4.021 124.105 119.914 0.284 0.000 2.555 37 V HA 0.538 4.658 4.120 -0.000 0.000 0.302 37 V C -0.148 176.129 176.094 0.304 0.000 1.038 37 V CA -1.244 61.230 62.300 0.290 0.000 0.887 37 V CB 1.687 33.723 31.823 0.354 0.000 0.991 37 V HN 0.505 nan 8.190 nan 0.000 0.434 38 R N 3.091 123.645 120.500 0.090 0.000 2.604 38 R HA 0.669 5.009 4.340 -0.000 0.000 0.287 38 R C -0.798 175.523 176.300 0.034 0.000 0.970 38 R CA -0.508 55.488 56.100 -0.173 0.000 0.946 38 R CB 1.443 31.450 30.300 -0.488 0.000 1.127 38 R HN 0.817 nan 8.270 nan 0.000 0.473 39 Q N 2.307 122.131 119.800 0.039 0.000 2.309 39 Q HA 0.267 4.607 4.340 -0.000 0.000 0.254 39 Q C -1.552 174.490 176.000 0.070 0.000 0.938 39 Q CA -0.517 55.356 55.803 0.116 0.000 0.789 39 Q CB 1.971 30.867 28.738 0.264 0.000 1.313 39 Q HN 0.755 nan 8.270 nan 0.000 0.438 40 S N 4.576 120.308 115.700 0.052 0.000 2.565 40 S HA 0.430 4.900 4.470 -0.000 0.000 0.274 40 S C -2.421 172.224 174.600 0.076 0.000 1.309 40 S CA -1.024 57.214 58.200 0.063 0.000 1.043 40 S CB 0.810 64.044 63.200 0.056 0.000 0.939 40 S HN 0.496 nan 8.310 nan 0.000 0.504 41 P HA 0.335 nan 4.420 nan 0.000 0.279 41 P C 0.788 178.133 177.300 0.075 0.000 1.318 41 P CA 0.203 63.355 63.100 0.086 0.000 0.819 41 P CB 0.363 32.123 31.700 0.100 0.000 0.927 42 G N 2.431 111.270 108.800 0.064 0.000 2.316 42 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.203 42 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.203 42 G C 0.237 175.165 174.900 0.046 0.000 0.999 42 G CA -0.401 44.730 45.100 0.052 0.000 0.649 42 G HN 0.506 nan 8.290 nan 0.000 0.489 43 Q N 0.396 120.226 119.800 0.051 0.000 2.204 43 Q HA 0.588 4.928 4.340 -0.000 0.000 0.175 43 Q C 0.853 176.880 176.000 0.046 0.000 1.020 43 Q CA 0.042 55.874 55.803 0.048 0.000 1.078 43 Q CB 0.549 29.318 28.738 0.051 0.000 1.228 43 Q HN 0.447 nan 8.270 nan 0.000 0.550 44 G N -0.258 108.570 108.800 0.048 0.000 2.613 44 G HA2 0.476 4.436 3.960 -0.000 0.000 0.303 44 G HA3 0.476 4.436 3.960 -0.000 0.000 0.303 44 G C -0.410 174.530 174.900 0.066 0.000 1.312 44 G CA -0.582 44.547 45.100 0.048 0.000 1.036 44 G HN 0.184 nan 8.290 nan 0.000 0.513 45 L N -0.135 121.132 121.223 0.074 0.000 2.475 45 L HA 0.534 4.874 4.340 -0.000 0.000 0.253 45 L C 0.412 177.370 176.870 0.147 0.000 1.198 45 L CA 0.094 55.004 54.840 0.116 0.000 0.814 45 L CB 0.979 43.115 42.059 0.128 0.000 1.134 45 L HN 0.784 nan 8.230 nan 0.000 0.478 46 E N 0.155 120.467 120.200 0.187 0.000 2.388 46 E HA 0.103 4.452 4.350 -0.000 0.000 0.289 46 E C -2.084 174.680 176.600 0.274 0.000 0.944 46 E CA -0.660 55.864 56.400 0.207 0.000 0.792 46 E CB 1.243 31.019 29.700 0.126 0.000 1.239 46 E HN 0.472 nan 8.360 nan 0.000 0.412 47 W N 7.366 128.752 121.300 0.143 0.000 2.322 47 W HA 0.338 4.998 4.660 -0.000 0.000 0.307 47 W C -0.216 176.395 176.519 0.152 0.000 1.220 47 W CA -0.429 57.012 57.345 0.160 0.000 1.210 47 W CB 0.702 30.291 29.460 0.215 0.000 1.223 47 W HN 0.687 nan 8.180 nan 0.000 0.511 48 L N 5.285 126.252 121.223 -0.427 0.000 2.084 48 L HA 0.413 4.752 4.340 -0.000 0.000 0.202 48 L C 1.359 177.654 176.870 -0.958 0.000 1.074 48 L CA 0.950 55.495 54.840 -0.492 0.000 0.757 48 L CB -0.908 41.035 42.059 -0.192 0.000 0.918 48 L HN 0.646 nan 8.230 nan 0.000 0.444 49 G N -1.147 106.881 108.800 -1.286 0.000 2.320 49 G HA2 0.420 4.380 3.960 -0.000 0.000 0.296 49 G HA3 0.420 4.380 3.960 -0.000 0.000 0.296 49 G C -1.720 173.012 174.900 -0.280 0.000 1.306 49 G CA -0.337 44.140 45.100 -1.037 0.000 0.836 49 G HN -0.142 nan 8.290 nan 0.000 0.517 50 V N -1.029 118.747 119.914 -0.230 0.000 3.019 50 V HA 0.869 4.989 4.120 -0.000 0.000 0.317 50 V C -0.312 175.490 176.094 -0.486 0.000 1.094 50 V CA -1.099 60.887 62.300 -0.525 0.000 1.000 50 V CB 1.906 33.017 31.823 -1.186 0.000 1.060 50 V HN 0.979 nan 8.190 nan 0.000 0.443 51 I N 1.225 121.549 120.570 -0.409 0.000 2.499 51 I HA 0.511 4.681 4.170 -0.000 0.000 0.288 51 I C -0.806 175.202 176.117 -0.182 0.000 1.048 51 I CA -0.141 61.015 61.300 -0.240 0.000 1.062 51 I CB 1.365 39.330 38.000 -0.059 0.000 1.238 51 I HN 0.627 nan 8.210 nan 0.000 0.426 52 W N 4.294 125.587 121.300 -0.012 0.000 2.225 52 W HA 0.219 4.879 4.660 -0.000 0.000 0.377 52 W C 1.642 178.173 176.519 0.020 0.000 1.418 52 W CA -0.133 57.218 57.345 0.011 0.000 1.562 52 W CB 1.050 30.523 29.460 0.022 0.000 1.297 52 W HN 0.675 nan 8.180 nan 0.000 0.686 53 S N 0.388 116.276 115.700 0.314 0.000 2.400 53 S HA -0.083 4.387 4.470 -0.000 0.000 0.232 53 S C 1.039 175.705 174.600 0.110 0.000 1.025 53 S CA 1.011 59.307 58.200 0.159 0.000 0.993 53 S CB -0.809 62.449 63.200 0.096 0.000 0.808 53 S HN 0.475 nan 8.310 nan 0.000 0.478 54 G N -0.041 108.834 108.800 0.126 0.000 2.580 54 G HA2 0.482 4.442 3.960 -0.000 0.000 0.278 54 G HA3 0.482 4.442 3.960 -0.000 0.000 0.278 54 G C 0.998 175.966 174.900 0.112 0.000 1.212 54 G CA -0.379 44.775 45.100 0.090 0.000 0.939 54 G HN 0.321 nan 8.290 nan 0.000 0.513 55 G N 0.047 108.892 108.800 0.076 0.000 2.442 55 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.219 55 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.219 55 G C 0.867 175.823 174.900 0.092 0.000 1.141 55 G CA 0.604 45.745 45.100 0.068 0.000 0.763 55 G HN 0.874 nan 8.290 nan 0.000 0.554 56 N N 0.172 118.947 118.700 0.126 0.000 2.345 56 N HA 0.127 4.867 4.740 -0.000 0.000 0.243 56 N C -0.546 175.108 175.510 0.240 0.000 1.246 56 N CA 1.023 54.173 53.050 0.167 0.000 0.863 56 N CB 0.413 39.008 38.487 0.181 0.000 1.096 56 N HN 0.171 nan 8.380 nan 0.000 0.446 57 T N -0.423 114.207 114.554 0.125 0.000 3.293 57 T HA 0.164 4.514 4.350 -0.000 0.000 0.320 57 T C -1.748 172.761 174.700 -0.318 0.000 0.995 57 T CA -0.738 61.277 62.100 -0.141 0.000 1.041 57 T CB 0.461 69.141 68.868 -0.314 0.000 1.058 57 T HN 0.625 nan 8.240 nan 0.000 0.453 58 H N 2.878 121.757 119.070 -0.319 0.000 2.467 58 H HA 0.638 5.194 4.556 -0.000 0.000 0.326 58 H C -0.622 174.466 175.328 -0.400 0.000 1.094 58 H CA -0.010 55.923 56.048 -0.191 0.000 1.253 58 H CB 0.745 30.627 29.762 0.200 0.000 1.439 58 H HN 0.627 nan 8.280 nan 0.000 0.479 59 Y N 0.247 120.598 120.300 0.084 0.000 2.679 59 Y HA 0.175 4.725 4.550 -0.000 0.000 0.331 59 Y C 0.767 176.668 175.900 0.002 0.000 1.183 59 Y CA -1.200 56.839 58.100 -0.102 0.000 1.290 59 Y CB 0.533 38.918 38.460 -0.125 0.000 1.489 59 Y HN 0.566 nan 8.280 nan 0.000 0.583 60 N N 0.207 118.933 118.700 0.043 0.000 2.434 60 N HA 0.046 4.786 4.740 -0.000 0.000 0.272 60 N C 0.527 176.126 175.510 0.149 0.000 1.040 60 N CA 0.266 53.389 53.050 0.121 0.000 0.956 60 N CB 1.450 39.923 38.487 -0.024 0.000 1.108 60 N HN 0.806 nan 8.380 nan 0.000 0.481 61 S N 3.301 119.119 115.700 0.197 0.000 2.428 61 S HA -0.091 4.378 4.470 -0.000 0.000 0.230 61 S C 1.944 176.603 174.600 0.098 0.000 1.014 61 S CA 0.676 58.964 58.200 0.145 0.000 0.957 61 S CB -0.256 63.041 63.200 0.160 0.000 0.784 61 S HN 0.658 nan 8.310 nan 0.000 0.499 62 A N 1.307 124.190 122.820 0.104 0.000 2.076 62 A HA 0.170 4.490 4.320 -0.000 0.000 0.220 62 A C 1.011 178.621 177.584 0.044 0.000 1.160 62 A CA 0.761 52.843 52.037 0.076 0.000 0.653 62 A CB -0.506 18.549 19.000 0.090 0.000 0.801 62 A HN 0.506 nan 8.150 nan 0.000 0.455 63 L N 0.422 121.662 121.223 0.028 0.000 2.282 63 L HA 0.219 4.559 4.340 -0.000 0.000 0.287 63 L C 1.165 178.024 176.870 -0.020 0.000 1.075 63 L CA 0.182 55.014 54.840 -0.013 0.000 0.839 63 L CB 0.094 42.121 42.059 -0.053 0.000 1.219 63 L HN 0.572 nan 8.230 nan 0.000 0.434 64 M N 2.652 122.244 119.600 -0.013 0.000 2.255 64 M HA -0.228 4.252 4.480 -0.000 0.000 0.260 64 M C 1.468 177.742 176.300 -0.043 0.000 1.069 64 M CA 2.119 57.412 55.300 -0.012 0.000 1.089 64 M CB 0.236 32.832 32.600 -0.007 0.000 1.269 64 M HN 0.625 nan 8.290 nan 0.000 0.434 65 S N -2.411 113.248 115.700 -0.067 0.000 3.831 65 S HA 0.525 4.995 4.470 -0.000 0.000 0.222 65 S C 0.409 174.915 174.600 -0.156 0.000 1.036 65 S CA 0.062 58.197 58.200 -0.109 0.000 1.519 65 S CB 0.653 63.805 63.200 -0.081 0.000 1.039 65 S HN 0.661 nan 8.310 nan 0.000 0.690 66 R N -0.912 119.494 120.500 -0.155 0.000 2.376 66 R HA -0.206 4.134 4.340 -0.000 0.000 0.082 66 R C 0.363 176.521 176.300 -0.236 0.000 0.917 66 R CA 1.213 57.217 56.100 -0.160 0.000 1.718 66 R CB -2.706 27.524 30.300 -0.117 0.000 0.497 66 R HN 0.726 nan 8.270 nan 0.000 0.695 67 L N 0.923 121.973 121.223 -0.289 0.000 2.483 67 L HA 0.485 4.825 4.340 -0.000 0.000 0.276 67 L C 0.267 176.804 176.870 -0.554 0.000 1.213 67 L CA 0.442 55.073 54.840 -0.347 0.000 0.843 67 L CB 1.038 42.931 42.059 -0.277 0.000 1.107 67 L HN 0.485 nan 8.230 nan 0.000 0.487 68 S N 3.551 119.063 115.700 -0.313 0.000 2.417 68 S HA 0.470 4.940 4.470 -0.000 0.000 0.189 68 S C -0.759 173.893 174.600 0.087 0.000 1.005 68 S CA -0.691 57.425 58.200 -0.140 0.000 1.116 68 S CB -0.212 62.910 63.200 -0.130 0.000 1.343 68 S HN 0.605 nan 8.310 nan 0.000 0.406 69 I N 4.212 124.970 120.570 0.313 0.000 2.352 69 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 69 I C 0.726 176.947 176.117 0.174 0.000 1.036 69 I CA -0.061 61.365 61.300 0.210 0.000 1.336 69 I CB 1.250 39.394 38.000 0.239 0.000 1.407 69 I HN 0.629 nan 8.210 nan 0.000 0.497 70 S N 5.829 121.624 115.700 0.160 0.000 2.745 70 S HA 0.884 5.353 4.470 -0.000 0.000 0.306 70 S C -0.749 173.840 174.600 -0.018 0.000 1.137 70 S CA -0.896 57.368 58.200 0.107 0.000 0.900 70 S CB 2.369 65.671 63.200 0.171 0.000 1.176 70 S HN 0.698 nan 8.310 nan 0.000 0.520 71 K N -0.544 119.793 120.400 -0.105 0.000 2.555 71 K HA 0.597 4.917 4.320 -0.000 0.000 0.279 71 K C -1.705 174.735 176.600 -0.266 0.000 0.986 71 K CA -0.902 55.195 56.287 -0.316 0.000 0.880 71 K CB 1.437 33.823 32.500 -0.190 0.000 1.474 71 K HN 0.428 nan 8.250 nan 0.000 0.433 72 E N 1.703 121.689 120.200 -0.358 0.000 2.255 72 E HA 0.164 4.514 4.350 -0.000 0.000 0.245 72 E C -0.328 176.191 176.600 -0.134 0.000 0.909 72 E CA -0.427 55.879 56.400 -0.158 0.000 0.747 72 E CB 1.201 30.858 29.700 -0.071 0.000 1.215 72 E HN 0.609 nan 8.360 nan 0.000 0.424 73 N N 1.154 119.799 118.700 -0.092 0.000 2.061 73 N HA -0.183 4.557 4.740 -0.000 0.000 0.193 73 N C 1.655 177.121 175.510 -0.074 0.000 1.030 73 N CA 1.925 54.927 53.050 -0.080 0.000 0.856 73 N CB 0.184 38.641 38.487 -0.050 0.000 1.023 73 N HN 0.377 nan 8.380 nan 0.000 0.424 74 S N 0.350 116.020 115.700 -0.050 0.000 2.359 74 S HA -0.079 4.391 4.470 -0.000 0.000 0.224 74 S C 1.774 176.348 174.600 -0.045 0.000 1.035 74 S CA 1.077 59.254 58.200 -0.039 0.000 1.018 74 S CB -0.223 62.964 63.200 -0.021 0.000 0.876 74 S HN 0.086 nan 8.310 nan 0.000 0.448 75 K N 1.497 121.873 120.400 -0.042 0.000 2.487 75 K HA 0.262 4.582 4.320 -0.000 0.000 0.192 75 K C 0.071 176.635 176.600 -0.060 0.000 1.027 75 K CA -0.058 56.211 56.287 -0.030 0.000 1.054 75 K CB -0.863 31.645 32.500 0.012 0.000 0.824 75 K HN 0.577 nan 8.250 nan 0.000 0.510 76 N N 1.020 119.657 118.700 -0.104 0.000 2.727 76 N HA -0.232 4.507 4.740 -0.000 0.000 0.249 76 N C -1.175 174.247 175.510 -0.146 0.000 1.048 76 N CA 0.307 53.265 53.050 -0.152 0.000 0.714 76 N CB -0.492 37.896 38.487 -0.164 0.000 0.959 76 N HN 0.319 nan 8.380 nan 0.000 0.544 77 Q N 0.189 119.885 119.800 -0.174 0.000 2.337 77 Q HA 0.604 4.944 4.340 -0.000 0.000 0.270 77 Q C -0.915 174.812 176.000 -0.455 0.000 1.043 77 Q CA -0.662 55.015 55.803 -0.210 0.000 0.794 77 Q CB 2.896 31.580 28.738 -0.091 0.000 1.281 77 Q HN -0.008 nan 8.270 nan 0.000 0.446 78 V N 3.494 123.234 119.914 -0.291 0.000 2.513 78 V HA 0.540 4.660 4.120 -0.000 0.000 0.299 78 V C -0.825 175.277 176.094 0.013 0.000 1.035 78 V CA -0.548 61.609 62.300 -0.238 0.000 0.889 78 V CB 1.060 32.881 31.823 -0.003 0.000 0.988 78 V HN 0.614 nan 8.190 nan 0.000 0.440 79 F N 4.617 124.692 119.950 0.208 0.000 2.480 79 F HA 0.589 5.116 4.527 -0.000 0.000 0.329 79 F C -0.166 175.674 175.800 0.066 0.000 1.091 79 F CA -1.003 57.081 58.000 0.140 0.000 0.972 79 F CB 1.732 40.760 39.000 0.046 0.000 1.150 79 F HN 0.193 nan 8.300 nan 0.000 0.467 80 L N 4.437 125.678 121.223 0.029 0.000 2.333 80 L HA 0.506 4.846 4.340 -0.000 0.000 0.280 80 L C -1.186 175.525 176.870 -0.266 0.000 1.004 80 L CA -0.493 54.103 54.840 -0.408 0.000 0.820 80 L CB 1.460 42.726 42.059 -1.321 0.000 1.247 80 L HN 0.607 nan 8.230 nan 0.000 0.416 81 K N 6.890 127.166 120.400 -0.206 0.000 2.559 81 K HA 0.402 4.722 4.320 -0.000 0.000 0.249 81 K C -1.462 175.022 176.600 -0.193 0.000 0.958 81 K CA -0.302 55.882 56.287 -0.172 0.000 0.901 81 K CB 1.270 33.708 32.500 -0.103 0.000 1.124 81 K HN 0.804 nan 8.250 nan 0.000 0.437 82 M N 5.299 124.778 119.600 -0.201 0.000 2.321 82 M HA 0.322 4.802 4.480 -0.000 0.000 0.315 82 M C -0.630 175.585 176.300 -0.140 0.000 1.052 82 M CA -0.481 54.715 55.300 -0.172 0.000 0.936 82 M CB 1.297 33.801 32.600 -0.159 0.000 1.639 82 M HN 0.654 nan 8.290 nan 0.000 0.433 83 N N 1.539 120.168 118.700 -0.117 0.000 2.701 83 N HA 0.328 5.068 4.740 -0.000 0.000 0.290 83 N C -0.739 174.727 175.510 -0.073 0.000 1.338 83 N CA -0.374 52.620 53.050 -0.093 0.000 0.799 83 N CB 1.891 40.326 38.487 -0.088 0.000 1.491 83 N HN 0.691 nan 8.380 nan 0.000 0.540 84 S N -0.553 115.112 115.700 -0.059 0.000 3.628 84 S HA -0.153 4.317 4.470 -0.000 0.000 0.373 84 S C -0.321 174.258 174.600 -0.035 0.000 0.968 84 S CA -0.093 58.081 58.200 -0.043 0.000 1.215 84 S CB -1.756 61.420 63.200 -0.040 0.000 0.912 84 S HN 0.445 nan 8.310 nan 0.000 0.495 85 L N 2.102 123.303 121.223 -0.037 0.000 2.416 85 L HA 0.378 4.718 4.340 -0.000 0.000 0.272 85 L C 0.793 177.658 176.870 -0.008 0.000 1.161 85 L CA -0.038 54.788 54.840 -0.023 0.000 0.845 85 L CB 0.664 42.702 42.059 -0.035 0.000 1.119 85 L HN 0.374 nan 8.230 nan 0.000 0.464 86 Q N 0.582 120.386 119.800 0.005 0.000 2.293 86 Q HA 0.330 4.670 4.340 -0.000 0.000 0.216 86 Q C 1.137 177.152 176.000 0.026 0.000 1.003 86 Q CA -0.334 55.478 55.803 0.014 0.000 0.995 86 Q CB 1.206 29.954 28.738 0.016 0.000 1.172 86 Q HN 0.639 nan 8.270 nan 0.000 0.518 87 T N -0.082 114.492 114.554 0.033 0.000 2.833 87 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 87 T C 0.566 175.298 174.700 0.053 0.000 1.054 87 T CA 1.476 63.604 62.100 0.047 0.000 1.135 87 T CB -0.411 68.487 68.868 0.050 0.000 0.869 87 T HN 0.747 nan 8.240 nan 0.000 0.466 88 D N 1.607 122.034 120.400 0.045 0.000 2.420 88 D HA -0.119 4.521 4.640 -0.000 0.000 0.233 88 D C 0.734 177.068 176.300 0.058 0.000 1.017 88 D CA 0.659 54.687 54.000 0.046 0.000 0.951 88 D CB -0.274 40.548 40.800 0.036 0.000 0.877 88 D HN 0.315 nan 8.370 nan 0.000 0.528 89 D N -0.906 119.539 120.400 0.075 0.000 2.500 89 D HA 0.014 4.654 4.640 -0.000 0.000 0.217 89 D C -0.173 176.239 176.300 0.188 0.000 1.159 89 D CA -0.002 54.073 54.000 0.126 0.000 0.828 89 D CB 0.395 41.260 40.800 0.108 0.000 1.039 89 D HN 0.074 nan 8.370 nan 0.000 0.512 90 T N 1.790 116.422 114.554 0.130 0.000 2.750 90 T HA 0.510 4.860 4.350 -0.000 0.000 0.286 90 T C 0.176 174.972 174.700 0.160 0.000 0.911 90 T CA 0.047 62.228 62.100 0.136 0.000 1.130 90 T CB 0.711 69.637 68.868 0.096 0.000 0.873 90 T HN 0.145 nan 8.240 nan 0.000 0.536 91 A N 3.872 126.846 122.820 0.257 0.000 2.536 91 A HA 0.739 5.059 4.320 -0.000 0.000 0.293 91 A C -1.025 176.706 177.584 0.246 0.000 1.119 91 A CA -0.931 51.209 52.037 0.172 0.000 0.654 91 A CB 0.923 19.914 19.000 -0.014 0.000 1.291 91 A HN 0.684 nan 8.150 nan 0.000 0.439 92 I N 0.458 121.087 120.570 0.099 0.000 2.472 92 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 92 I C -1.220 174.886 176.117 -0.018 0.000 1.016 92 I CA -0.128 61.181 61.300 0.015 0.000 1.348 92 I CB 0.724 38.613 38.000 -0.186 0.000 1.417 92 I HN 0.523 nan 8.210 nan 0.000 0.521 93 Y N 5.292 125.481 120.300 -0.185 0.000 2.338 93 Y HA 0.410 4.960 4.550 -0.000 0.000 0.328 93 Y C -0.713 175.230 175.900 0.072 0.000 0.965 93 Y CA -0.733 57.380 58.100 0.021 0.000 1.208 93 Y CB 0.841 39.342 38.460 0.068 0.000 1.132 93 Y HN 0.305 nan 8.280 nan 0.000 0.469 94 Y N 2.135 122.679 120.300 0.408 0.000 2.342 94 Y HA 0.466 5.016 4.550 -0.000 0.000 0.334 94 Y C 0.559 176.556 175.900 0.162 0.000 1.067 94 Y CA -1.064 57.231 58.100 0.326 0.000 1.128 94 Y CB 1.085 39.796 38.460 0.418 0.000 1.200 94 Y HN 0.693 nan 8.280 nan 0.000 0.464 95 c N 1.638 120.233 118.600 -0.009 0.000 2.370 95 c HA 0.999 5.569 4.570 -0.000 0.000 0.354 95 c C 0.056 173.959 174.090 -0.310 0.000 1.218 95 c CA -0.418 55.557 56.329 -0.590 0.000 2.154 95 c CB -0.121 41.688 42.510 -1.169 0.000 2.391 95 c HN 1.011 nan 8.230 nan 0.000 0.540 96 A N 3.535 126.085 122.820 -0.449 0.000 2.583 96 A HA 0.988 5.308 4.320 -0.000 0.000 0.289 96 A C -0.678 176.737 177.584 -0.281 0.000 1.151 96 A CA -0.777 50.968 52.037 -0.488 0.000 0.695 96 A CB 1.641 19.963 19.000 -1.129 0.000 1.290 96 A HN 1.202 nan 8.150 nan 0.000 0.419 103 E N 1.377 121.412 120.200 -0.274 0.000 2.442 103 E HA 0.342 4.692 4.350 -0.000 0.000 0.262 103 E C 0.648 177.073 176.600 -0.290 0.000 1.004 103 E CA 1.725 57.913 56.400 -0.354 0.000 0.928 103 E CB 0.239 29.834 29.700 -0.175 0.000 0.937 103 E HN 0.853 nan 8.360 nan 0.000 0.446 104 G N 2.712 111.248 108.800 -0.440 0.000 2.909 104 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.198 104 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.198 104 G C -0.265 174.126 174.900 -0.849 0.000 1.124 104 G CA -0.035 44.816 45.100 -0.415 0.000 0.796 104 G HN 1.086 nan 8.290 nan 0.000 0.489 105 A N 0.203 122.308 122.820 -1.191 0.000 2.741 105 A HA 0.545 4.865 4.320 -0.000 0.000 0.298 105 A C -0.640 176.301 177.584 -1.071 0.000 1.153 105 A CA -0.060 51.261 52.037 -1.192 0.000 0.816 105 A CB -0.339 18.352 19.000 -0.515 0.000 1.396 105 A HN 0.830 nan 8.150 nan 0.000 0.407 106 W N 2.335 123.460 121.300 -0.292 0.000 1.738 106 W HA 0.435 5.095 4.660 -0.000 0.000 0.399 106 W C -0.393 175.832 176.519 -0.490 0.000 0.744 106 W CA -1.380 55.670 57.345 -0.491 0.000 1.695 106 W CB -1.038 28.214 29.460 -0.347 0.000 1.820 106 W HN 0.695 nan 8.180 nan 0.000 0.262 107 F N 0.044 119.881 119.950 -0.189 0.000 2.797 107 F HA -0.313 4.214 4.527 -0.000 0.000 0.273 107 F C 1.449 177.158 175.800 -0.152 0.000 1.020 107 F CA 0.095 57.861 58.000 -0.389 0.000 0.961 107 F CB -1.407 37.220 39.000 -0.621 0.000 1.020 107 F HN 0.406 nan 8.300 nan 0.000 0.840 108 A N -0.333 122.450 122.820 -0.062 0.000 2.067 108 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 108 A C 0.165 177.470 177.584 -0.465 0.000 1.156 108 A CA 1.095 52.996 52.037 -0.228 0.000 0.683 108 A CB 0.098 18.769 19.000 -0.549 0.000 0.808 108 A HN 0.557 nan 8.150 nan 0.000 0.455 109 Y N -2.470 117.795 120.300 -0.059 0.000 2.421 109 Y HA 0.493 5.043 4.550 -0.000 0.000 0.339 109 Y C -1.122 174.707 175.900 -0.119 0.000 0.996 109 Y CA -0.943 57.144 58.100 -0.021 0.000 1.046 109 Y CB 1.491 39.855 38.460 -0.161 0.000 1.226 109 Y HN 0.268 nan 8.280 nan 0.000 0.445 110 W N 0.866 122.240 121.300 0.123 0.000 2.936 110 W HA 0.691 5.351 4.660 -0.000 0.000 0.338 110 W C 0.266 176.857 176.519 0.119 0.000 1.121 110 W CA -1.305 56.081 57.345 0.070 0.000 1.209 110 W CB 1.305 30.753 29.460 -0.021 0.000 1.420 110 W HN 0.700 nan 8.180 nan 0.000 0.516 111 G N 0.748 109.773 108.800 0.376 0.000 2.653 111 G HA2 0.085 4.044 3.960 -0.000 0.000 0.265 111 G HA3 0.085 4.044 3.960 -0.000 0.000 0.265 111 G C 0.429 175.552 174.900 0.372 0.000 1.237 111 G CA -0.313 44.965 45.100 0.297 0.000 0.946 111 G HN 0.500 nan 8.290 nan 0.000 0.522 112 Q N -0.248 119.703 119.800 0.250 0.000 2.472 112 Q HA 0.162 4.502 4.340 -0.000 0.000 0.208 112 Q C 1.330 177.458 176.000 0.212 0.000 0.958 112 Q CA 0.940 56.881 55.803 0.230 0.000 0.932 112 Q CB 0.025 28.844 28.738 0.135 0.000 1.007 112 Q HN 1.079 nan 8.270 nan 0.000 0.508 113 G N 0.225 109.087 108.800 0.103 0.000 2.661 113 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.685 113 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.685 113 G C -0.839 174.011 174.900 -0.083 0.000 1.298 113 G CA -0.227 44.698 45.100 -0.291 0.000 0.855 113 G HN 0.113 nan 8.290 nan 0.000 0.560 114 T N -0.552 113.950 114.554 -0.087 0.000 3.172 114 T HA 0.512 4.861 4.350 -0.000 0.000 0.320 114 T C -1.032 173.662 174.700 -0.009 0.000 1.085 114 T CA -0.293 61.799 62.100 -0.012 0.000 1.052 114 T CB 1.118 70.005 68.868 0.032 0.000 1.107 114 T HN 1.611 nan 8.240 nan 0.000 0.458 115 L N 6.789 127.998 121.223 -0.023 0.000 2.278 115 L HA 0.684 5.023 4.340 -0.000 0.000 0.287 115 L C -0.719 176.121 176.870 -0.050 0.000 1.072 115 L CA -0.044 54.790 54.840 -0.010 0.000 0.819 115 L CB 0.790 42.843 42.059 -0.011 0.000 1.176 115 L HN 0.493 nan 8.230 nan 0.000 0.435 116 V N 4.075 123.973 119.914 -0.028 0.000 2.394 116 V HA 0.573 4.693 4.120 -0.000 0.000 0.282 116 V C 0.181 176.255 176.094 -0.034 0.000 1.031 116 V CA -0.364 61.870 62.300 -0.110 0.000 0.881 116 V CB 1.608 33.256 31.823 -0.291 0.000 0.982 116 V HN 0.883 nan 8.190 nan 0.000 0.451 117 T N 1.713 116.218 114.554 -0.082 0.000 2.812 117 T HA 0.661 5.011 4.350 -0.000 0.000 0.282 117 T C -0.774 173.900 174.700 -0.043 0.000 0.990 117 T CA -0.686 61.384 62.100 -0.049 0.000 0.960 117 T CB 1.461 70.260 68.868 -0.115 0.000 0.948 117 T HN 0.258 nan 8.240 nan 0.000 0.438 118 V N 3.164 123.083 119.914 0.010 0.000 2.304 118 V HA 0.711 4.831 4.120 -0.000 0.000 0.269 118 V C 0.279 176.408 176.094 0.058 0.000 1.036 118 V CA -0.466 61.844 62.300 0.016 0.000 0.840 118 V CB 0.169 32.004 31.823 0.020 0.000 1.036 118 V HN 1.099 nan 8.190 nan 0.000 0.466 119 S N 3.422 119.164 115.700 0.071 0.000 2.543 119 S HA 0.651 5.120 4.470 -0.000 0.000 0.273 119 S C 0.385 175.059 174.600 0.123 0.000 1.152 119 S CA 0.196 58.479 58.200 0.139 0.000 0.910 119 S CB 2.007 65.387 63.200 0.301 0.000 1.105 119 S HN 0.942 nan 8.310 nan 0.000 0.465 120 A N 2.660 125.541 122.820 0.103 0.000 2.302 120 A HA 0.657 4.977 4.320 -0.000 0.000 0.219 120 A C 0.949 178.599 177.584 0.109 0.000 1.243 120 A CA 0.467 52.551 52.037 0.077 0.000 0.856 120 A CB -0.719 18.308 19.000 0.044 0.000 0.893 120 A HN 1.256 nan 8.150 nan 0.000 0.491 121 A N 0.460 123.404 122.820 0.207 0.000 2.363 121 A HA 0.460 4.780 4.320 -0.000 0.000 0.270 121 A C 0.515 178.316 177.584 0.362 0.000 1.121 121 A CA -0.479 51.708 52.037 0.249 0.000 0.800 121 A CB 0.250 19.322 19.000 0.119 0.000 1.052 121 A HN 0.356 nan 8.150 nan 0.000 0.493 122 K N 1.316 121.851 120.400 0.224 0.000 2.355 122 K HA 0.135 4.455 4.320 -0.000 0.000 0.270 122 K C 0.306 177.066 176.600 0.267 0.000 1.003 122 K CA 0.142 56.535 56.287 0.176 0.000 0.957 122 K CB 0.493 33.054 32.500 0.101 0.000 0.939 122 K HN 0.752 nan 8.250 nan 0.000 0.482 123 T N 2.039 116.674 114.554 0.136 0.000 2.870 123 T HA 0.113 4.463 4.350 -0.000 0.000 0.300 123 T C -0.571 174.218 174.700 0.150 0.000 0.989 123 T CA 0.098 62.259 62.100 0.102 0.000 1.139 123 T CB 0.293 69.140 68.868 -0.035 0.000 0.920 123 T HN 0.536 nan 8.240 nan 0.000 0.537 124 T N 8.069 122.769 114.554 0.244 0.000 2.876 124 T HA 0.619 4.969 4.350 -0.000 0.000 0.289 124 T C -2.725 172.184 174.700 0.348 0.000 1.014 124 T CA -1.081 61.168 62.100 0.247 0.000 0.986 124 T CB 2.033 71.048 68.868 0.244 0.000 1.021 124 T HN 0.458 nan 8.240 nan 0.000 0.458 125 P HA 0.529 nan 4.420 nan 0.000 0.283 125 P C -2.885 174.538 177.300 0.205 0.000 1.271 125 P CA -2.257 61.040 63.100 0.327 0.000 0.841 125 P CB 0.172 31.975 31.700 0.172 0.000 1.122 126 P HA 0.217 nan 4.420 nan 0.000 0.303 126 P C -0.854 176.407 177.300 -0.065 0.000 1.350 126 P CA -0.646 62.463 63.100 0.016 0.000 0.880 126 P CB 0.946 32.512 31.700 -0.223 0.000 1.018 127 S N 1.825 117.476 115.700 -0.081 0.000 2.545 127 S HA 0.409 4.879 4.470 -0.000 0.000 0.275 127 S C 0.206 174.516 174.600 -0.483 0.000 1.299 127 S CA -0.709 57.323 58.200 -0.281 0.000 1.048 127 S CB 0.977 64.008 63.200 -0.282 0.000 0.938 127 S HN 0.430 nan 8.310 nan 0.000 0.496 128 V N 4.323 123.912 119.914 -0.542 0.000 2.409 128 V HA 0.610 4.730 4.120 -0.000 0.000 0.291 128 V C -2.036 173.765 176.094 -0.489 0.000 1.020 128 V CA -0.760 61.282 62.300 -0.430 0.000 0.848 128 V CB 0.526 32.206 31.823 -0.238 0.000 0.990 128 V HN 0.846 nan 8.190 nan 0.000 0.430 129 Y N 7.878 128.193 120.300 0.026 0.000 2.328 129 Y HA 0.632 5.182 4.550 -0.000 0.000 0.336 129 Y C -2.116 173.819 175.900 0.058 0.000 0.960 129 Y CA -3.108 55.016 58.100 0.040 0.000 1.134 129 Y CB 1.579 40.065 38.460 0.044 0.000 1.166 129 Y HN 0.516 nan 8.280 nan 0.000 0.464 130 P HA 0.122 nan 4.420 nan 0.000 0.272 130 P C 0.066 177.474 177.300 0.181 0.000 1.223 130 P CA -0.006 63.205 63.100 0.185 0.000 0.784 130 P CB 1.730 33.533 31.700 0.172 0.000 0.923 131 L N 1.958 123.281 121.223 0.167 0.000 2.292 131 L HA 0.361 4.701 4.340 -0.000 0.000 0.196 131 L C 0.662 177.583 176.870 0.086 0.000 1.246 131 L CA 0.602 55.510 54.840 0.114 0.000 0.864 131 L CB -0.943 41.174 42.059 0.097 0.000 1.044 131 L HN 0.528 nan 8.230 nan 0.000 0.504 132 A N 0.271 123.110 122.820 0.032 0.000 2.416 132 A HA -0.064 4.256 4.320 -0.000 0.000 0.679 132 A C -2.404 175.220 177.584 0.066 0.000 0.152 132 A CA -0.887 51.177 52.037 0.046 0.000 0.074 132 A CB -2.252 16.871 19.000 0.205 0.000 3.935 132 A HN 0.240 nan 8.150 nan 0.000 0.542 133 P HA 0.502 nan 4.420 nan 0.000 0.273 133 P C 0.636 177.991 177.300 0.091 0.000 1.250 133 P CA 0.462 63.596 63.100 0.057 0.000 0.793 133 P CB 0.569 32.297 31.700 0.046 0.000 1.011 134 G N 0.008 108.846 108.800 0.064 0.000 2.322 134 G HA2 0.387 4.346 3.960 -0.000 0.000 0.309 134 G HA3 0.387 4.346 3.960 -0.000 0.000 0.309 134 G C -0.193 174.743 174.900 0.060 0.000 1.121 134 G CA -0.463 44.673 45.100 0.061 0.000 0.886 134 G HN 0.582 nan 8.290 nan 0.000 0.447 135 S N 1.275 117.013 115.700 0.064 0.000 3.712 135 S HA 0.278 4.748 4.470 -0.000 0.000 0.442 135 S C 0.841 175.468 174.600 0.046 0.000 1.086 135 S CA 0.246 58.481 58.200 0.059 0.000 1.356 135 S CB -0.751 62.476 63.200 0.045 0.000 0.876 135 S HN 2.540 nan 8.310 nan 0.000 0.547 136 A N 1.509 124.360 122.820 0.051 0.000 2.433 136 A HA 0.380 4.699 4.320 -0.000 0.000 0.685 136 A C 0.267 177.902 177.584 0.085 0.000 0.139 136 A CA -0.292 51.790 52.037 0.075 0.000 0.033 136 A CB -1.543 17.519 19.000 0.102 0.000 3.970 136 A HN 2.610 nan 8.150 nan 0.000 0.547 137 A N 2.069 124.942 122.820 0.088 0.000 3.317 137 A HA 0.828 5.148 4.320 -0.000 0.000 0.307 137 A C 0.319 177.937 177.584 0.056 0.000 1.003 137 A CA 1.383 53.466 52.037 0.077 0.000 0.882 137 A CB -0.307 18.756 19.000 0.105 0.000 1.136 137 A HN 2.610 nan 8.150 nan 0.000 0.488 138 Q N 0.562 120.387 119.800 0.041 0.000 2.395 138 Q HA 0.548 4.888 4.340 -0.000 0.000 0.271 138 Q C 1.106 177.121 176.000 0.025 0.000 1.026 138 Q CA 0.638 56.459 55.803 0.030 0.000 0.900 138 Q CB -0.766 27.986 28.738 0.023 0.000 1.266 138 Q HN 2.192 nan 8.270 nan 0.000 0.430 139 T N -0.295 114.272 114.554 0.022 0.000 0.917 139 T HA -0.404 3.946 4.350 -0.000 0.000 0.742 139 T C 0.717 175.427 174.700 0.018 0.000 0.977 139 T CA 1.082 63.193 62.100 0.017 0.000 3.843 139 T CB -1.327 67.549 68.868 0.012 0.000 2.189 139 T HN 2.371 nan 8.240 nan 0.000 0.409 140 N N 0.007 118.714 118.700 0.012 0.000 2.708 140 N HA -0.225 4.515 4.740 -0.000 0.000 0.251 140 N C 0.259 175.776 175.510 0.011 0.000 1.017 140 N CA 1.129 54.184 53.050 0.009 0.000 0.742 140 N CB -1.122 37.369 38.487 0.006 0.000 0.943 140 N HN 1.053 nan 8.380 nan 0.000 0.539 141 S N 0.664 116.372 115.700 0.014 0.000 3.000 141 S HA -0.068 4.402 4.470 -0.000 0.000 0.260 141 S C -0.096 174.513 174.600 0.016 0.000 0.765 141 S CA 0.646 58.856 58.200 0.018 0.000 2.011 141 S CB -0.367 62.842 63.200 0.016 0.000 1.351 141 S HN 0.382 nan 8.310 nan 0.000 0.658 142 M N 2.771 122.380 119.600 0.016 0.000 2.817 142 M HA 0.015 4.495 4.480 -0.000 0.000 0.111 142 M C -0.889 175.404 176.300 -0.011 0.000 0.894 142 M CA -0.225 55.076 55.300 0.002 0.000 0.620 142 M CB 0.542 33.138 32.600 -0.007 0.000 3.098 142 M HN 0.188 nan 8.290 nan 0.000 0.276 143 V N 3.050 122.961 119.914 -0.004 0.000 2.455 143 V HA 0.560 4.680 4.120 -0.000 0.000 0.273 143 V C 0.271 176.284 176.094 -0.135 0.000 1.045 143 V CA 0.688 62.967 62.300 -0.035 0.000 0.976 143 V CB 1.528 33.375 31.823 0.039 0.000 0.993 143 V HN 0.826 nan 8.190 nan 0.000 0.475 144 T N 7.550 122.019 114.554 -0.142 0.000 2.806 144 T HA 0.593 4.943 4.350 -0.000 0.000 0.290 144 T C -0.451 174.096 174.700 -0.255 0.000 0.966 144 T CA -0.516 61.472 62.100 -0.186 0.000 1.060 144 T CB 0.743 69.547 68.868 -0.107 0.000 0.927 144 T HN 0.549 nan 8.240 nan 0.000 0.485 145 L N 3.748 124.756 121.223 -0.359 0.000 2.491 145 L HA 1.013 5.353 4.340 -0.000 0.000 0.264 145 L C 1.029 177.772 176.870 -0.211 0.000 1.053 145 L CA -0.341 54.277 54.840 -0.370 0.000 0.858 145 L CB 1.240 42.952 42.059 -0.578 0.000 1.519 145 L HN 1.002 nan 8.230 nan 0.000 0.508 146 G N -1.870 106.896 108.800 -0.058 0.000 2.550 146 G HA2 0.517 4.477 3.960 -0.000 0.000 0.293 146 G HA3 0.517 4.477 3.960 -0.000 0.000 0.293 146 G C -2.224 172.916 174.900 0.400 0.000 1.402 146 G CA -0.310 44.887 45.100 0.163 0.000 0.784 146 G HN 0.700 nan 8.290 nan 0.000 0.482 147 c N 0.152 119.001 118.600 0.416 0.000 2.832 147 c HA 0.683 5.253 4.570 -0.000 0.000 0.383 147 c C -1.434 172.781 174.090 0.208 0.000 1.046 147 c CA -0.659 55.845 56.329 0.292 0.000 1.242 147 c CB 0.174 42.788 42.510 0.174 0.000 1.693 147 c HN 0.924 nan 8.230 nan 0.000 0.497 148 L N 6.371 127.701 121.223 0.179 0.000 2.307 148 L HA 0.829 5.169 4.340 -0.000 0.000 0.284 148 L C -0.655 176.296 176.870 0.135 0.000 1.023 148 L CA -0.030 54.920 54.840 0.185 0.000 0.810 148 L CB 1.783 43.981 42.059 0.231 0.000 1.231 148 L HN 0.553 nan 8.230 nan 0.000 0.423 149 V N 5.706 125.694 119.914 0.124 0.000 2.376 149 V HA 0.493 4.613 4.120 -0.000 0.000 0.287 149 V C -0.234 175.968 176.094 0.180 0.000 1.015 149 V CA -0.733 61.606 62.300 0.065 0.000 0.834 149 V CB 1.429 33.252 31.823 -0.000 0.000 1.001 149 V HN 0.685 nan 8.190 nan 0.000 0.428 150 K N 2.685 123.178 120.400 0.154 0.000 2.316 150 K HA 0.632 4.951 4.320 -0.000 0.000 0.251 150 K C 0.630 177.366 176.600 0.226 0.000 0.934 150 K CA -0.281 56.135 56.287 0.214 0.000 0.802 150 K CB 1.963 34.614 32.500 0.252 0.000 1.171 150 K HN 0.943 nan 8.250 nan 0.000 0.426 151 G N 3.204 112.102 108.800 0.163 0.000 2.352 151 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.283 151 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.283 151 G C -0.657 174.341 174.900 0.164 0.000 0.946 151 G CA 1.036 46.195 45.100 0.098 0.000 1.317 151 G HN 0.592 nan 8.290 nan 0.000 0.478 152 Y N -1.497 118.874 120.300 0.119 0.000 2.662 152 Y HA 0.903 5.453 4.550 -0.000 0.000 0.335 152 Y C -0.662 175.421 175.900 0.305 0.000 1.066 152 Y CA -3.130 55.049 58.100 0.133 0.000 1.116 152 Y CB 1.488 39.888 38.460 -0.100 0.000 1.308 152 Y HN 0.595 nan 8.280 nan 0.000 0.502 153 F N 2.142 122.256 119.950 0.273 0.000 2.669 153 F HA 0.620 5.147 4.527 -0.000 0.000 0.315 153 F C -3.232 172.716 175.800 0.245 0.000 1.109 153 F CA -2.137 55.929 58.000 0.109 0.000 1.028 153 F CB 2.140 41.154 39.000 0.023 0.000 1.287 153 F HN 0.460 nan 8.300 nan 0.000 0.452 154 P HA 0.315 nan 4.420 nan 0.000 0.317 154 P C -1.203 175.980 177.300 -0.194 0.000 1.301 154 P CA -0.405 62.235 63.100 -0.768 0.000 0.799 154 P CB 1.086 32.160 31.700 -1.044 0.000 1.344 155 E N 0.840 120.769 120.200 -0.452 0.000 2.392 155 E HA 0.244 4.594 4.350 -0.000 0.000 0.264 155 E C -1.966 174.587 176.600 -0.078 0.000 1.024 155 E CA -1.326 54.972 56.400 -0.170 0.000 0.903 155 E CB -0.354 29.190 29.700 -0.260 0.000 0.963 155 E HN 0.268 nan 8.360 nan 0.000 0.432 156 P HA 0.466 nan 4.420 nan 0.000 0.293 156 P C -1.353 175.980 177.300 0.056 0.000 1.305 156 P CA -0.721 62.413 63.100 0.057 0.000 0.874 156 P CB 1.482 33.200 31.700 0.030 0.000 1.288 157 V N -1.170 118.727 119.914 -0.029 0.000 2.891 157 V HA 0.376 4.496 4.120 -0.000 0.000 0.304 157 V C -1.069 174.958 176.094 -0.111 0.000 1.171 157 V CA -0.277 61.921 62.300 -0.170 0.000 0.943 157 V CB 2.285 33.724 31.823 -0.639 0.000 1.037 157 V HN 0.688 nan 8.190 nan 0.000 0.427 158 T N 5.251 119.743 114.554 -0.103 0.000 2.821 158 T HA 0.551 4.901 4.350 -0.000 0.000 0.307 158 T C -0.792 173.840 174.700 -0.113 0.000 1.034 158 T CA -0.181 61.874 62.100 -0.075 0.000 0.953 158 T CB 0.648 69.490 68.868 -0.042 0.000 0.968 158 T HN 0.469 nan 8.240 nan 0.000 0.462 159 V N 5.536 125.384 119.914 -0.111 0.000 2.461 159 V HA 0.645 4.765 4.120 -0.000 0.000 0.275 159 V C 0.760 176.750 176.094 -0.173 0.000 1.047 159 V CA -0.188 62.008 62.300 -0.175 0.000 0.955 159 V CB 1.348 33.103 31.823 -0.113 0.000 0.988 159 V HN 0.981 nan 8.190 nan 0.000 0.471 160 T N 3.812 118.188 114.554 -0.297 0.000 2.812 160 T HA 0.653 5.003 4.350 -0.000 0.000 0.294 160 T C -2.180 172.254 174.700 -0.444 0.000 1.159 160 T CA -0.594 61.370 62.100 -0.226 0.000 1.008 160 T CB 1.629 70.459 68.868 -0.063 0.000 1.289 160 T HN 0.494 nan 8.240 nan 0.000 0.514 161 W N 1.818 123.110 121.300 -0.014 0.000 2.647 161 W HA 0.507 5.167 4.660 -0.000 0.000 0.328 161 W C -0.087 176.433 176.519 0.002 0.000 1.018 161 W CA -0.544 56.797 57.345 -0.007 0.000 1.245 161 W CB 1.044 30.495 29.460 -0.015 0.000 1.356 161 W HN 0.827 nan 8.180 nan 0.000 0.443 162 N N 2.088 120.919 118.700 0.218 0.000 2.714 162 N HA -0.235 4.505 4.740 -0.000 0.000 0.253 162 N C 0.344 175.905 175.510 0.085 0.000 1.024 162 N CA 1.612 54.747 53.050 0.141 0.000 0.726 162 N CB -1.658 36.924 38.487 0.158 0.000 0.908 162 N HN 0.537 nan 8.380 nan 0.000 0.542 163 S N -2.356 113.371 115.700 0.044 0.000 3.402 163 S HA -0.183 4.287 4.470 -0.000 0.000 0.329 163 S C 1.294 175.918 174.600 0.040 0.000 1.194 163 S CA 2.043 60.258 58.200 0.025 0.000 0.951 163 S CB -1.448 61.766 63.200 0.022 0.000 0.975 163 S HN 1.744 nan 8.310 nan 0.000 0.574 164 G N -0.315 108.527 108.800 0.069 0.000 2.141 164 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.231 164 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.231 164 G C 0.816 175.760 174.900 0.073 0.000 0.984 164 G CA 0.991 46.137 45.100 0.076 0.000 0.660 164 G HN 1.528 nan 8.290 nan 0.000 0.525 165 S N -0.872 114.876 115.700 0.080 0.000 2.481 165 S HA 0.298 4.768 4.470 -0.000 0.000 0.231 165 S C 1.104 175.738 174.600 0.058 0.000 0.996 165 S CA 0.565 58.802 58.200 0.062 0.000 0.942 165 S CB -0.069 63.169 63.200 0.062 0.000 0.768 165 S HN 0.592 nan 8.310 nan 0.000 0.520 166 L N 1.728 123.000 121.223 0.083 0.000 2.262 166 L HA 0.438 4.778 4.340 -0.000 0.000 0.288 166 L C 0.923 177.822 176.870 0.048 0.000 1.035 166 L CA -0.411 54.457 54.840 0.046 0.000 0.820 166 L CB 1.643 43.717 42.059 0.024 0.000 1.204 166 L HN 0.156 nan 8.230 nan 0.000 0.424 167 S N 0.551 116.255 115.700 0.007 0.000 2.748 167 S HA 0.110 4.580 4.470 -0.000 0.000 0.241 167 S C 0.768 175.339 174.600 -0.049 0.000 1.064 167 S CA 0.176 58.376 58.200 -0.002 0.000 0.892 167 S CB 0.439 63.640 63.200 0.001 0.000 0.810 167 S HN 0.700 nan 8.310 nan 0.000 0.555 168 S N -0.444 115.218 115.700 -0.062 0.000 2.616 168 S HA 0.619 5.089 4.470 -0.000 0.000 0.277 168 S C 0.923 175.448 174.600 -0.125 0.000 1.234 168 S CA 0.263 58.404 58.200 -0.098 0.000 1.028 168 S CB 1.099 64.258 63.200 -0.069 0.000 0.988 168 S HN 1.160 nan 8.310 nan 0.000 0.522 169 G N 0.129 108.827 108.800 -0.170 0.000 2.175 169 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 169 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 169 G C -0.122 174.645 174.900 -0.223 0.000 0.982 169 G CA -0.075 44.933 45.100 -0.153 0.000 0.641 169 G HN 1.191 nan 8.290 nan 0.000 0.527 170 V N 1.496 121.229 119.914 -0.301 0.000 2.383 170 V HA 0.578 4.698 4.120 -0.000 0.000 0.275 170 V C -0.022 175.813 176.094 -0.431 0.000 1.036 170 V CA -0.651 61.479 62.300 -0.283 0.000 0.889 170 V CB 1.183 32.928 31.823 -0.131 0.000 0.985 170 V HN 0.371 nan 8.190 nan 0.000 0.459 171 H N 1.680 120.616 119.070 -0.223 0.000 2.638 171 H HA 0.453 5.009 4.556 -0.000 0.000 0.303 171 H C 0.012 174.975 175.328 -0.609 0.000 1.034 171 H CA -0.305 55.496 56.048 -0.412 0.000 1.225 171 H CB 1.124 30.608 29.762 -0.463 0.000 1.394 171 H HN 0.573 nan 8.280 nan 0.000 0.477 172 T N 5.120 119.469 114.554 -0.341 0.000 2.738 172 T HA 0.225 4.575 4.350 -0.000 0.000 0.298 172 T C -0.056 174.478 174.700 -0.276 0.000 0.962 172 T CA -0.626 61.343 62.100 -0.218 0.000 0.972 172 T CB -0.341 68.526 68.868 -0.001 0.000 0.928 172 T HN 0.253 nan 8.240 nan 0.000 0.474 173 F N 3.816 123.840 119.950 0.123 0.000 2.429 173 F HA 0.354 4.881 4.527 -0.000 0.000 0.348 173 F C -1.689 174.171 175.800 0.099 0.000 1.109 173 F CA -2.697 55.363 58.000 0.100 0.000 1.232 173 F CB -0.414 38.637 39.000 0.085 0.000 1.157 173 F HN 0.316 nan 8.300 nan 0.000 0.564 174 P HA 0.116 nan 4.420 nan 0.000 0.267 174 P C -0.570 176.847 177.300 0.195 0.000 1.200 174 P CA -0.227 62.990 63.100 0.195 0.000 0.772 174 P CB 0.448 32.239 31.700 0.153 0.000 0.855 175 A N 2.375 125.322 122.820 0.212 0.000 2.386 175 A HA 0.460 4.780 4.320 -0.000 0.000 0.246 175 A C 0.326 177.902 177.584 -0.014 0.000 1.089 175 A CA -0.002 52.142 52.037 0.178 0.000 0.790 175 A CB -0.203 19.028 19.000 0.385 0.000 1.042 175 A HN 0.453 nan 8.150 nan 0.000 0.497 176 V N -1.279 118.557 119.914 -0.130 0.000 3.164 176 V HA 0.647 4.767 4.120 -0.000 0.000 0.313 176 V C -0.149 175.688 176.094 -0.429 0.000 1.188 176 V CA -1.024 61.131 62.300 -0.243 0.000 1.058 176 V CB 1.817 33.567 31.823 -0.121 0.000 1.110 176 V HN 0.806 nan 8.190 nan 0.000 0.453 177 L N 1.936 122.938 121.223 -0.367 0.000 2.504 177 L HA 0.435 4.775 4.340 -0.000 0.000 0.249 177 L C -0.060 176.686 176.870 -0.207 0.000 1.120 177 L CA 0.045 54.656 54.840 -0.381 0.000 0.997 177 L CB 0.566 42.423 42.059 -0.336 0.000 1.349 177 L HN 0.899 nan 8.230 nan 0.000 0.439 178 Q N 1.901 121.599 119.800 -0.170 0.000 2.324 178 Q HA 0.059 4.399 4.340 -0.000 0.000 0.257 178 Q C 1.008 176.949 176.000 -0.100 0.000 1.080 178 Q CA 0.320 56.060 55.803 -0.106 0.000 0.907 178 Q CB 0.565 29.262 28.738 -0.069 0.000 1.274 178 Q HN 0.759 nan 8.270 nan 0.000 0.434 179 S N 2.828 118.474 115.700 -0.090 0.000 3.614 179 S HA -0.253 4.217 4.470 -0.000 0.000 0.360 179 S C 0.087 174.621 174.600 -0.111 0.000 1.023 179 S CA 0.914 59.064 58.200 -0.083 0.000 1.114 179 S CB -1.404 61.760 63.200 -0.060 0.000 0.907 179 S HN 1.026 nan 8.310 nan 0.000 0.470 180 D N -1.293 119.023 120.400 -0.140 0.000 3.006 180 D HA -0.146 4.494 4.640 -0.000 0.000 0.205 180 D C -0.120 176.007 176.300 -0.288 0.000 1.075 180 D CA 1.516 55.392 54.000 -0.207 0.000 1.000 180 D CB -1.107 39.571 40.800 -0.203 0.000 1.097 180 D HN 0.710 nan 8.370 nan 0.000 0.426 181 L N 0.536 121.648 121.223 -0.186 0.000 2.346 181 L HA 0.416 4.756 4.340 -0.000 0.000 0.274 181 L C 0.113 176.915 176.870 -0.113 0.000 1.007 181 L CA -0.840 53.918 54.840 -0.137 0.000 0.818 181 L CB 1.461 43.468 42.059 -0.085 0.000 1.284 181 L HN -0.131 nan 8.230 nan 0.000 0.424 182 Y N 1.042 121.115 120.300 -0.377 0.000 2.335 182 Y HA 0.275 4.825 4.550 -0.000 0.000 0.331 182 Y C 0.673 176.240 175.900 -0.554 0.000 1.094 182 Y CA 0.366 58.139 58.100 -0.545 0.000 1.253 182 Y CB 1.645 39.583 38.460 -0.870 0.000 1.203 182 Y HN 0.463 nan 8.280 nan 0.000 0.508 183 T N 5.638 120.124 114.554 -0.114 0.000 2.956 183 T HA 0.640 4.990 4.350 -0.000 0.000 0.312 183 T C -1.825 172.974 174.700 0.165 0.000 1.151 183 T CA -0.735 61.434 62.100 0.115 0.000 1.024 183 T CB 1.029 69.950 68.868 0.088 0.000 1.140 183 T HN 0.684 nan 8.240 nan 0.000 0.473 184 L N 2.880 124.250 121.223 0.246 0.000 2.469 184 L HA 0.929 5.269 4.340 -0.000 0.000 0.256 184 L C -1.087 175.910 176.870 0.211 0.000 1.006 184 L CA -0.552 54.428 54.840 0.233 0.000 0.832 184 L CB 2.182 44.415 42.059 0.291 0.000 1.421 184 L HN 0.911 nan 8.230 nan 0.000 0.410 185 S N 1.117 116.974 115.700 0.261 0.000 2.632 185 S HA 0.851 5.321 4.470 -0.000 0.000 0.289 185 S C -0.860 174.024 174.600 0.474 0.000 1.115 185 S CA -0.668 57.709 58.200 0.295 0.000 0.889 185 S CB 1.770 65.084 63.200 0.190 0.000 1.116 185 S HN 0.786 nan 8.310 nan 0.000 0.486 186 S N 0.608 116.575 115.700 0.445 0.000 2.543 186 S HA 0.701 5.171 4.470 -0.000 0.000 0.271 186 S C -0.684 174.182 174.600 0.444 0.000 1.148 186 S CA -0.438 58.033 58.200 0.451 0.000 0.914 186 S CB 1.307 64.750 63.200 0.405 0.000 1.096 186 S HN 1.347 nan 8.310 nan 0.000 0.471 187 S N 2.578 118.463 115.700 0.309 0.000 2.690 187 S HA 0.916 5.386 4.470 -0.000 0.000 0.291 187 S C -0.222 174.250 174.600 -0.212 0.000 1.138 187 S CA -0.522 57.737 58.200 0.098 0.000 1.013 187 S CB 1.170 64.457 63.200 0.145 0.000 1.053 187 S HN 1.179 nan 8.310 nan 0.000 0.539 188 V N -1.313 118.293 119.914 -0.513 0.000 3.040 188 V HA 0.863 4.983 4.120 -0.000 0.000 0.312 188 V C -0.039 175.811 176.094 -0.406 0.000 1.115 188 V CA -0.425 61.461 62.300 -0.690 0.000 0.998 188 V CB 1.424 32.488 31.823 -1.266 0.000 1.042 188 V HN 1.064 nan 8.190 nan 0.000 0.433 189 T N 1.531 115.907 114.554 -0.297 0.000 3.816 189 T HA 0.334 4.684 4.350 -0.000 0.000 0.232 189 T C -0.232 174.382 174.700 -0.143 0.000 1.125 189 T CA 0.232 62.217 62.100 -0.192 0.000 1.609 189 T CB -0.248 68.560 68.868 -0.100 0.000 0.805 189 T HN 1.544 nan 8.240 nan 0.000 0.647 190 V N 1.669 121.483 119.914 -0.167 0.000 3.367 190 V HA 0.475 4.595 4.120 -0.000 0.000 0.304 190 V C -2.157 173.912 176.094 -0.042 0.000 1.131 190 V CA -1.223 61.024 62.300 -0.088 0.000 1.233 190 V CB -0.353 31.429 31.823 -0.069 0.000 1.021 190 V HN 0.476 nan 8.190 nan 0.000 0.497 191 P HA 0.273 nan 4.420 nan 0.000 0.276 191 P C 0.854 178.188 177.300 0.056 0.000 1.252 191 P CA -0.227 62.885 63.100 0.019 0.000 0.802 191 P CB 1.188 32.901 31.700 0.022 0.000 1.035 192 S N 0.553 116.286 115.700 0.055 0.000 2.414 192 S HA -0.136 4.334 4.470 -0.000 0.000 0.238 192 S C 0.795 175.460 174.600 0.107 0.000 1.055 192 S CA 1.585 59.834 58.200 0.082 0.000 1.174 192 S CB -1.049 62.185 63.200 0.057 0.000 1.087 192 S HN 0.647 nan 8.310 nan 0.000 0.428 193 S N 0.955 116.699 115.700 0.072 0.000 2.550 193 S HA 0.126 4.596 4.470 -0.000 0.000 0.285 193 S C 0.937 175.592 174.600 0.093 0.000 1.326 193 S CA 0.894 59.133 58.200 0.065 0.000 1.037 193 S CB 0.133 63.358 63.200 0.042 0.000 0.838 193 S HN 0.944 nan 8.310 nan 0.000 0.519 194 T N -2.064 112.540 114.554 0.085 0.000 4.252 194 T HA -0.247 4.103 4.350 -0.000 0.000 0.331 194 T C -0.628 174.224 174.700 0.253 0.000 0.771 194 T CA 1.383 63.555 62.100 0.120 0.000 1.939 194 T CB -2.413 66.522 68.868 0.111 0.000 1.907 194 T HN 0.777 nan 8.240 nan 0.000 0.892 195 W N -0.125 121.177 121.300 0.003 0.000 4.117 195 W HA 0.496 5.155 4.660 -0.000 0.000 0.297 195 W C -2.372 174.151 176.519 0.007 0.000 1.208 195 W CA -1.120 56.228 57.345 0.005 0.000 1.327 195 W CB 0.739 30.198 29.460 -0.002 0.000 1.178 195 W HN -0.070 nan 8.180 nan 0.000 0.457 196 P HA -0.264 nan 4.420 nan 0.000 0.213 196 P C 1.623 178.563 177.300 -0.600 0.000 1.176 196 P CA 3.026 65.450 63.100 -1.126 0.000 0.919 196 P CB 0.132 31.438 31.700 -0.657 0.000 0.791 197 S N -0.476 115.062 115.700 -0.270 0.000 2.337 197 S HA -0.323 4.147 4.470 -0.000 0.000 0.399 197 S C 0.951 175.517 174.600 -0.057 0.000 1.134 197 S CA 2.000 60.132 58.200 -0.114 0.000 2.090 197 S CB -1.647 61.528 63.200 -0.041 0.000 1.665 197 S HN 0.445 nan 8.310 nan 0.000 0.502 198 E N 2.098 122.309 120.200 0.018 0.000 1.996 198 E HA 0.309 4.658 4.350 -0.000 0.000 0.280 198 E C -0.320 176.369 176.600 0.148 0.000 1.092 198 E CA -0.065 56.383 56.400 0.080 0.000 0.862 198 E CB 0.637 30.396 29.700 0.099 0.000 1.066 198 E HN 0.262 nan 8.360 nan 0.000 0.396 199 T N 2.921 117.536 114.554 0.102 0.000 2.908 199 T HA 0.091 4.441 4.350 -0.000 0.000 0.301 199 T C -0.482 174.365 174.700 0.245 0.000 1.019 199 T CA -0.142 62.046 62.100 0.147 0.000 1.152 199 T CB 0.229 69.146 68.868 0.081 0.000 0.966 199 T HN 0.160 nan 8.240 nan 0.000 0.540 200 V N 5.534 125.671 119.914 0.371 0.000 2.487 200 V HA 0.500 4.620 4.120 -0.000 0.000 0.298 200 V C 0.128 176.438 176.094 0.359 0.000 1.028 200 V CA -0.676 61.834 62.300 0.350 0.000 0.860 200 V CB 2.357 34.360 31.823 0.300 0.000 0.991 200 V HN 1.002 nan 8.190 nan 0.000 0.427 201 T N 3.659 118.411 114.554 0.330 0.000 2.848 201 T HA 0.345 4.695 4.350 -0.000 0.000 0.285 201 T C -0.240 174.512 174.700 0.087 0.000 0.995 201 T CA -0.398 61.828 62.100 0.209 0.000 0.970 201 T CB 1.126 70.049 68.868 0.092 0.000 0.976 201 T HN 0.970 nan 8.240 nan 0.000 0.441 202 c N 4.393 122.803 118.600 -0.316 0.000 2.452 202 c HA 0.718 5.288 4.570 -0.000 0.000 0.379 202 c C 0.066 173.845 174.090 -0.518 0.000 1.275 202 c CA -1.104 54.593 56.329 -1.053 0.000 2.056 202 c CB -0.604 40.911 42.510 -1.659 0.000 2.506 202 c HN 0.880 nan 8.230 nan 0.000 0.560 203 N N 3.463 121.871 118.700 -0.486 0.000 2.491 203 N HA 0.464 5.203 4.740 -0.000 0.000 0.274 203 N C -0.854 174.492 175.510 -0.273 0.000 1.023 203 N CA -0.403 52.477 53.050 -0.283 0.000 0.902 203 N CB 1.686 40.069 38.487 -0.174 0.000 1.267 203 N HN 0.851 nan 8.380 nan 0.000 0.503 204 V N -0.684 119.087 119.914 -0.239 0.000 2.472 204 V HA 0.934 5.054 4.120 -0.000 0.000 0.290 204 V C 0.158 176.159 176.094 -0.155 0.000 1.037 204 V CA -0.936 61.236 62.300 -0.215 0.000 0.908 204 V CB 1.077 32.757 31.823 -0.238 0.000 0.985 204 V HN 0.780 nan 8.190 nan 0.000 0.454 205 A N 2.987 125.728 122.820 -0.131 0.000 2.304 205 A HA 0.664 4.984 4.320 -0.000 0.000 0.314 205 A C -0.745 176.823 177.584 -0.026 0.000 1.187 205 A CA -0.484 51.509 52.037 -0.073 0.000 0.810 205 A CB 0.656 19.620 19.000 -0.060 0.000 1.183 205 A HN 1.084 nan 8.150 nan 0.000 0.487 206 H N 5.341 124.327 119.070 -0.140 0.000 2.680 206 H HA 0.348 4.904 4.556 -0.000 0.000 0.260 206 H C -1.914 173.354 175.328 -0.100 0.000 1.328 206 H CA -2.386 53.576 56.048 -0.144 0.000 1.269 206 H CB 0.944 30.616 29.762 -0.150 0.000 1.446 206 H HN 0.381 nan 8.280 nan 0.000 0.527 207 P HA -0.171 nan 4.420 nan 0.000 0.214 207 P C 1.214 178.370 177.300 -0.240 0.000 1.163 207 P CA 1.615 64.644 63.100 -0.118 0.000 0.883 207 P CB 0.147 31.805 31.700 -0.070 0.000 0.788 208 A N -0.075 122.538 122.820 -0.345 0.000 2.234 208 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 208 A C 2.208 179.496 177.584 -0.494 0.000 1.167 208 A CA 2.059 53.863 52.037 -0.389 0.000 0.698 208 A CB -1.171 17.634 19.000 -0.325 0.000 0.779 208 A HN 0.453 nan 8.150 nan 0.000 0.475 209 S N -3.475 111.825 115.700 -0.665 0.000 2.593 209 S HA 0.299 4.769 4.470 -0.000 0.000 0.235 209 S C 0.567 175.048 174.600 -0.199 0.000 1.059 209 S CA 1.009 58.973 58.200 -0.393 0.000 0.953 209 S CB 0.003 62.991 63.200 -0.353 0.000 0.897 209 S HN 1.133 nan 8.310 nan 0.000 0.507 210 S N 0.730 116.317 115.700 -0.189 0.000 4.051 210 S HA -0.091 4.379 4.470 -0.000 0.000 0.447 210 S C -0.610 173.956 174.600 -0.058 0.000 0.867 210 S CA 0.698 58.838 58.200 -0.101 0.000 1.246 210 S CB -1.812 61.337 63.200 -0.084 0.000 0.825 210 S HN 0.827 nan 8.310 nan 0.000 0.579 211 T N 2.702 117.236 114.554 -0.034 0.000 2.906 211 T HA 0.423 4.773 4.350 -0.000 0.000 0.302 211 T C -0.575 174.116 174.700 -0.015 0.000 1.002 211 T CA -0.633 61.464 62.100 -0.005 0.000 0.988 211 T CB 1.554 70.446 68.868 0.040 0.000 0.972 211 T HN 0.443 nan 8.240 nan 0.000 0.447 212 K N 3.060 123.442 120.400 -0.031 0.000 2.307 212 K HA 0.714 5.034 4.320 -0.000 0.000 0.263 212 K C -1.325 175.244 176.600 -0.052 0.000 0.973 212 K CA -0.594 55.667 56.287 -0.044 0.000 0.846 212 K CB 0.870 33.347 32.500 -0.039 0.000 1.100 212 K HN 0.385 nan 8.250 nan 0.000 0.438 213 V N 3.491 123.361 119.914 -0.073 0.000 2.733 213 V HA 0.299 4.419 4.120 -0.000 0.000 0.306 213 V C -1.303 174.729 176.094 -0.103 0.000 1.084 213 V CA -1.062 61.190 62.300 -0.081 0.000 0.905 213 V CB 2.124 33.892 31.823 -0.092 0.000 1.010 213 V HN 0.817 nan 8.190 nan 0.000 0.424 214 D N 3.335 123.686 120.400 -0.081 0.000 2.344 214 D HA 0.503 5.143 4.640 -0.000 0.000 0.239 214 D C -0.619 175.642 176.300 -0.064 0.000 1.064 214 D CA -0.562 53.388 54.000 -0.084 0.000 0.829 214 D CB 2.785 43.555 40.800 -0.050 0.000 1.129 214 D HN 0.309 nan 8.370 nan 0.000 0.506 215 K N 1.544 121.895 120.400 -0.081 0.000 2.413 215 K HA 0.224 4.544 4.320 -0.000 0.000 0.257 215 K C -0.466 176.146 176.600 0.020 0.000 0.946 215 K CA -0.669 55.600 56.287 -0.030 0.000 0.823 215 K CB 1.944 34.419 32.500 -0.041 0.000 1.109 215 K HN 0.111 nan 8.250 nan 0.000 0.427 216 K N 3.735 124.177 120.400 0.070 0.000 2.205 216 K HA 0.281 4.601 4.320 -0.000 0.000 0.279 216 K C -0.609 176.104 176.600 0.188 0.000 1.027 216 K CA -0.694 55.674 56.287 0.135 0.000 0.932 216 K CB 0.599 33.170 32.500 0.119 0.000 1.032 216 K HN 0.426 nan 8.250 nan 0.000 0.466 217 I N 4.962 125.698 120.570 0.277 0.000 2.294 217 I HA 0.040 4.210 4.170 -0.000 0.000 0.295 217 I C -0.156 176.226 176.117 0.442 0.000 1.098 217 I CA -0.059 61.437 61.300 0.327 0.000 1.277 217 I CB 0.948 39.126 38.000 0.297 0.000 1.434 217 I HN 0.224 nan 8.210 nan 0.000 0.498 218 V N 9.625 129.726 119.914 0.312 0.000 2.427 218 V HA 0.659 4.779 4.120 -0.000 0.000 0.286 218 V C -1.960 174.290 176.094 0.260 0.000 1.034 218 V CA -1.594 60.846 62.300 0.234 0.000 0.893 218 V CB 1.426 33.326 31.823 0.128 0.000 0.982 218 V HN 0.604 nan 8.190 nan 0.000 0.452 219 P HA 0.350 nan 4.420 nan 0.000 0.275 219 P C -0.129 177.245 177.300 0.123 0.000 1.266 219 P CA -0.280 62.942 63.100 0.202 0.000 0.793 219 P CB 0.442 32.049 31.700 -0.155 0.000 1.074 220 R N 0.000 120.578 120.500 0.131 0.000 2.786 220 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 220 R CA 0.000 56.154 56.100 0.090 0.000 0.921 220 R CB 0.000 30.330 30.300 0.050 0.000 0.687 220 R HN 0.000 nan 8.270 nan 0.000 0.535