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 1s7w_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.666 174.900 -0.391 0.000 0.946 1 G CA 0.000 45.016 45.100 -0.140 0.000 0.502 2 P HA 0.456 nan 4.420 nan 0.000 0.276 2 P C -1.111 175.838 177.300 -0.586 0.000 1.252 2 P CA 0.288 63.170 63.100 -0.364 0.000 0.802 2 P CB 1.386 32.996 31.700 -0.150 0.000 1.035 3 H N -1.369 117.651 119.070 -0.083 0.000 3.008 3 H HA 0.538 5.090 4.556 -0.007 0.000 0.354 3 H C -0.382 174.900 175.328 -0.077 0.000 1.252 3 H CA -0.435 55.536 56.048 -0.128 0.000 1.117 3 H CB 1.971 31.563 29.762 -0.285 0.000 1.857 3 H HN 0.562 nan 8.280 nan 0.000 0.547 4 S N 0.780 116.527 115.700 0.078 0.000 2.570 4 S HA 0.660 5.126 4.470 -0.006 0.000 0.270 4 S C -0.861 173.774 174.600 0.059 0.000 1.149 4 S CA -0.944 57.294 58.200 0.064 0.000 0.837 4 S CB 2.785 66.009 63.200 0.040 0.000 1.124 4 S HN 0.580 nan 8.310 nan 0.000 0.465 5 M N 1.822 121.491 119.600 0.115 0.000 2.395 5 M HA 0.663 5.139 4.480 -0.006 0.000 0.307 5 M C -1.681 174.763 176.300 0.240 0.000 1.091 5 M CA -0.396 55.001 55.300 0.161 0.000 0.919 5 M CB 1.680 34.424 32.600 0.239 0.000 1.662 5 M HN 0.784 nan 8.290 nan 0.000 0.440 6 R N 3.590 124.236 120.500 0.243 0.000 2.533 6 R HA 0.343 4.679 4.340 -0.006 0.000 0.288 6 R C -2.115 174.353 176.300 0.279 0.000 1.039 6 R CA -0.572 55.735 56.100 0.344 0.000 0.909 6 R CB 1.541 32.003 30.300 0.270 0.000 1.195 6 R HN 0.691 nan 8.270 nan 0.000 0.438 7 Y N 2.431 123.011 120.300 0.467 0.000 2.350 7 Y HA 0.369 4.915 4.550 -0.006 0.000 0.340 7 Y C 0.086 176.351 175.900 0.608 0.000 1.006 7 Y CA -0.186 58.180 58.100 0.443 0.000 1.166 7 Y CB 0.716 39.361 38.460 0.307 0.000 1.168 7 Y HN 0.296 nan 8.280 nan 0.000 0.502 8 F N 2.581 122.716 119.950 0.310 0.000 2.402 8 F HA 0.424 4.948 4.527 -0.006 0.000 0.355 8 F C -0.023 175.853 175.800 0.126 0.000 1.123 8 F CA -1.642 56.495 58.000 0.228 0.000 1.021 8 F CB 1.260 40.434 39.000 0.290 0.000 1.160 8 F HN 0.451 nan 8.300 nan 0.000 0.451 9 E N 1.605 121.919 120.200 0.191 0.000 2.238 9 E HA 0.673 5.020 4.350 -0.006 0.000 0.267 9 E C -1.000 175.562 176.600 -0.064 0.000 0.887 9 E CA -0.804 55.570 56.400 -0.043 0.000 0.769 9 E CB 2.517 32.231 29.700 0.025 0.000 1.187 9 E HN 0.399 nan 8.360 nan 0.000 0.416 10 T N 1.035 115.407 114.554 -0.304 0.000 2.952 10 T HA 0.638 4.984 4.350 -0.006 0.000 0.305 10 T C -1.298 173.316 174.700 -0.142 0.000 1.064 10 T CA -0.698 61.351 62.100 -0.085 0.000 1.008 10 T CB 1.593 70.443 68.868 -0.029 0.000 1.078 10 T HN 0.502 nan 8.240 nan 0.000 0.459 11 A N 2.198 125.122 122.820 0.174 0.000 2.371 11 A HA 0.866 5.182 4.320 -0.006 0.000 0.311 11 A C -1.112 176.615 177.584 0.239 0.000 1.068 11 A CA -0.688 51.506 52.037 0.260 0.000 0.744 11 A CB 1.363 20.669 19.000 0.510 0.000 1.239 11 A HN 0.676 nan 8.150 nan 0.000 0.435 12 V N 2.320 122.338 119.914 0.174 0.000 2.525 12 V HA 0.540 4.657 4.120 -0.006 0.000 0.299 12 V C 0.146 176.314 176.094 0.124 0.000 1.034 12 V CA -0.467 61.912 62.300 0.133 0.000 0.863 12 V CB 1.660 33.529 31.823 0.077 0.000 0.999 12 V HN 1.072 nan 8.190 nan 0.000 0.423 13 S N 5.111 120.894 115.700 0.138 0.000 2.541 13 S HA 0.868 5.334 4.470 -0.006 0.000 0.283 13 S C -0.379 174.263 174.600 0.071 0.000 1.196 13 S CA -0.913 57.360 58.200 0.123 0.000 1.062 13 S CB 1.623 64.928 63.200 0.175 0.000 1.009 13 S HN 0.940 nan 8.310 nan 0.000 0.502 14 R N 1.070 121.600 120.500 0.050 0.000 2.795 14 R HA 0.619 4.956 4.340 -0.006 0.000 0.275 14 R C -2.671 173.643 176.300 0.023 0.000 0.981 14 R CA -1.966 54.143 56.100 0.015 0.000 0.917 14 R CB 0.259 30.563 30.300 0.006 0.000 1.202 14 R HN 0.270 nan 8.270 nan 0.000 0.469 15 P HA -0.202 nan 4.420 nan 0.000 0.217 15 P C 1.033 178.346 177.300 0.021 0.000 1.162 15 P CA 2.335 65.444 63.100 0.016 0.000 0.901 15 P CB -0.039 31.661 31.700 0.001 0.000 0.793 16 G N -1.432 107.377 108.800 0.015 0.000 2.595 16 G HA2 0.005 3.961 3.960 -0.006 0.000 0.213 16 G HA3 0.005 3.961 3.960 -0.006 0.000 0.213 16 G C 0.417 175.328 174.900 0.017 0.000 1.141 16 G CA -0.088 45.020 45.100 0.014 0.000 0.806 16 G HN 0.164 nan 8.290 nan 0.000 0.530 17 L N 2.121 123.356 121.223 0.021 0.000 2.418 17 L HA 0.187 4.523 4.340 -0.006 0.000 0.274 17 L C 1.369 178.256 176.870 0.028 0.000 1.135 17 L CA 0.158 55.011 54.840 0.023 0.000 0.870 17 L CB 0.541 42.615 42.059 0.025 0.000 1.154 17 L HN 0.276 nan 8.230 nan 0.000 0.462 18 E N 3.229 123.443 120.200 0.023 0.000 2.068 18 E HA -0.201 4.146 4.350 -0.006 0.000 0.207 18 E C 0.250 176.869 176.600 0.032 0.000 1.032 18 E CA 1.652 58.066 56.400 0.023 0.000 0.839 18 E CB 0.223 29.934 29.700 0.018 0.000 0.758 18 E HN 0.708 nan 8.360 nan 0.000 0.457 19 E N 1.005 121.228 120.200 0.039 0.000 2.244 19 E HA 0.415 4.761 4.350 -0.006 0.000 0.266 19 E C -2.714 173.928 176.600 0.070 0.000 0.914 19 E CA -2.532 53.900 56.400 0.052 0.000 0.794 19 E CB 1.681 31.411 29.700 0.051 0.000 1.210 19 E HN -0.195 nan 8.360 nan 0.000 0.414 20 P HA 0.195 nan 4.420 nan 0.000 0.274 20 P C -0.608 176.770 177.300 0.130 0.000 1.237 20 P CA -0.481 62.690 63.100 0.118 0.000 0.793 20 P CB 0.599 32.393 31.700 0.157 0.000 0.977 21 R N 1.972 122.543 120.500 0.119 0.000 2.265 21 R HA 0.266 4.602 4.340 -0.006 0.000 0.314 21 R C -1.298 175.098 176.300 0.161 0.000 1.053 21 R CA -0.444 55.725 56.100 0.116 0.000 0.931 21 R CB 0.019 30.355 30.300 0.060 0.000 1.024 21 R HN 0.549 nan 8.270 nan 0.000 0.457 22 Y N 5.842 126.175 120.300 0.055 0.000 2.341 22 Y HA 0.503 5.049 4.550 -0.006 0.000 0.338 22 Y C -1.125 174.809 175.900 0.056 0.000 0.965 22 Y CA -0.746 57.366 58.100 0.020 0.000 1.108 22 Y CB 1.002 39.469 38.460 0.012 0.000 1.180 22 Y HN 0.472 nan 8.280 nan 0.000 0.458 23 I N 4.933 125.108 120.570 -0.658 0.000 2.582 23 I HA 0.417 4.583 4.170 -0.006 0.000 0.292 23 I C -0.866 174.851 176.117 -0.666 0.000 1.066 23 I CA -0.830 60.191 61.300 -0.464 0.000 1.053 23 I CB 2.245 40.120 38.000 -0.208 0.000 1.241 23 I HN 0.562 nan 8.210 nan 0.000 0.421 24 S N 4.609 120.089 115.700 -0.367 0.000 2.571 24 S HA 0.780 5.246 4.470 -0.006 0.000 0.284 24 S C -1.247 173.367 174.600 0.025 0.000 1.128 24 S CA -0.438 57.670 58.200 -0.153 0.000 0.970 24 S CB 1.598 64.785 63.200 -0.022 0.000 1.039 24 S HN 0.312 nan 8.310 nan 0.000 0.485 25 V N 3.571 123.527 119.914 0.071 0.000 2.577 25 V HA 0.757 4.873 4.120 -0.006 0.000 0.303 25 V C 0.672 176.600 176.094 -0.277 0.000 1.042 25 V CA -0.566 61.656 62.300 -0.131 0.000 0.872 25 V CB 1.644 33.329 31.823 -0.229 0.000 0.998 25 V HN 0.965 nan 8.190 nan 0.000 0.423 26 G N 2.798 111.280 108.800 -0.530 0.000 2.400 26 G HA2 0.698 4.654 3.960 -0.006 0.000 0.333 26 G HA3 0.698 4.654 3.960 -0.006 0.000 0.333 26 G C -1.732 172.901 174.900 -0.446 0.000 1.143 26 G CA -0.389 44.239 45.100 -0.787 0.000 0.914 26 G HN 0.513 nan 8.290 nan 0.000 0.480 27 Y N 0.148 120.503 120.300 0.091 0.000 2.421 27 Y HA 0.476 5.022 4.550 -0.007 0.000 0.339 27 Y C -0.164 175.699 175.900 -0.062 0.000 0.996 27 Y CA -0.878 57.279 58.100 0.096 0.000 1.046 27 Y CB 2.729 41.114 38.460 -0.125 0.000 1.226 27 Y HN 0.369 nan 8.280 nan 0.000 0.445 28 V N 2.887 122.759 119.914 -0.070 0.000 2.459 28 V HA 0.232 4.348 4.120 -0.006 0.000 0.295 28 V C -0.551 175.541 176.094 -0.003 0.000 1.029 28 V CA -1.062 61.135 62.300 -0.172 0.000 0.874 28 V CB 1.510 33.078 31.823 -0.426 0.000 0.985 28 V HN 0.888 nan 8.190 nan 0.000 0.438 29 D N 3.733 124.136 120.400 0.005 0.000 2.713 29 D HA -0.252 4.384 4.640 -0.006 0.000 0.231 29 D C 0.721 177.071 176.300 0.082 0.000 1.173 29 D CA 1.448 55.481 54.000 0.055 0.000 0.628 29 D CB -1.209 39.642 40.800 0.085 0.000 1.033 29 D HN 0.958 nan 8.370 nan 0.000 0.419 30 N N -2.081 116.652 118.700 0.056 0.000 2.828 30 N HA -0.257 4.479 4.740 -0.006 0.000 0.248 30 N C -0.061 175.560 175.510 0.185 0.000 1.044 30 N CA 1.388 54.444 53.050 0.009 0.000 0.851 30 N CB -0.374 38.076 38.487 -0.061 0.000 1.136 30 N HN 0.435 nan 8.380 nan 0.000 0.572 31 K N 1.376 121.949 120.400 0.289 0.000 2.244 31 K HA 0.261 4.578 4.320 -0.006 0.000 0.260 31 K C -0.471 176.357 176.600 0.380 0.000 0.951 31 K CA -0.534 55.957 56.287 0.340 0.000 0.826 31 K CB 1.050 33.716 32.500 0.278 0.000 1.108 31 K HN 0.129 nan 8.250 nan 0.000 0.433 32 E N 3.202 123.588 120.200 0.311 0.000 2.465 32 E HA -0.080 4.266 4.350 -0.006 0.000 0.260 32 E C -0.124 176.553 176.600 0.128 0.000 0.980 32 E CA 0.273 56.673 56.400 -0.001 0.000 0.927 32 E CB 0.332 29.980 29.700 -0.088 0.000 0.934 32 E HN 0.545 nan 8.360 nan 0.000 0.459 33 F N 3.692 123.514 119.950 -0.213 0.000 2.876 33 F HA 0.245 4.768 4.527 -0.007 0.000 0.344 33 F C -0.689 174.977 175.800 -0.222 0.000 1.029 33 F CA -0.253 57.608 58.000 -0.231 0.000 1.154 33 F CB 0.122 38.987 39.000 -0.225 0.000 1.040 33 F HN 0.137 nan 8.300 nan 0.000 0.576 34 V N -0.414 119.045 119.914 -0.758 0.000 3.147 34 V HA 0.772 4.888 4.120 -0.006 0.000 0.306 34 V C -1.034 174.977 176.094 -0.138 0.000 1.209 34 V CA -1.178 60.862 62.300 -0.434 0.000 1.023 34 V CB 1.950 33.433 31.823 -0.566 0.000 1.059 34 V HN 0.482 nan 8.190 nan 0.000 0.435 35 R N 1.697 122.264 120.500 0.112 0.000 2.604 35 R HA 0.700 5.036 4.340 -0.006 0.000 0.270 35 R C -2.585 173.714 176.300 -0.001 0.000 1.052 35 R CA -0.520 55.610 56.100 0.049 0.000 0.902 35 R CB 2.349 32.603 30.300 -0.077 0.000 1.233 35 R HN 0.920 nan 8.270 nan 0.000 0.455 36 F N 2.910 122.630 119.950 -0.384 0.000 2.540 36 F HA 0.515 5.038 4.527 -0.006 0.000 0.317 36 F C -1.456 174.177 175.800 -0.278 0.000 1.104 36 F CA -0.527 57.191 58.000 -0.471 0.000 0.913 36 F CB 2.030 40.494 39.000 -0.894 0.000 1.170 36 F HN 0.477 nan 8.300 nan 0.000 0.450 37 D N 2.526 122.511 120.400 -0.693 0.000 2.736 37 D HA 0.160 4.796 4.640 -0.006 0.000 0.243 37 D C 0.233 176.198 176.300 -0.559 0.000 1.304 37 D CA -0.038 53.717 54.000 -0.408 0.000 0.934 37 D CB 2.153 42.793 40.800 -0.266 0.000 1.382 37 D HN 0.544 nan 8.370 nan 0.000 0.571 38 S N 2.266 117.849 115.700 -0.195 0.000 2.515 38 S HA -0.098 4.368 4.470 -0.006 0.000 0.231 38 S C 1.075 175.624 174.600 -0.085 0.000 0.987 38 S CA 0.596 58.750 58.200 -0.077 0.000 0.936 38 S CB 0.177 63.517 63.200 0.233 0.000 0.766 38 S HN 0.327 nan 8.310 nan 0.000 0.528 39 D N 2.340 122.683 120.400 -0.095 0.000 2.224 39 D HA 0.307 4.943 4.640 -0.006 0.000 0.205 39 D C 1.068 177.302 176.300 -0.109 0.000 0.965 39 D CA 0.809 54.763 54.000 -0.077 0.000 0.852 39 D CB -0.335 40.427 40.800 -0.063 0.000 0.947 39 D HN 0.635 nan 8.370 nan 0.000 0.494 40 A N 0.574 123.290 122.820 -0.173 0.000 2.507 40 A HA -0.043 4.273 4.320 -0.006 0.000 0.235 40 A C 1.503 179.007 177.584 -0.134 0.000 1.070 40 A CA -0.037 51.898 52.037 -0.169 0.000 0.768 40 A CB 0.191 19.048 19.000 -0.239 0.000 1.011 40 A HN 0.157 nan 8.150 nan 0.000 0.502 41 E N 0.274 120.411 120.200 -0.105 0.000 2.065 41 E HA -0.247 4.099 4.350 -0.006 0.000 0.201 41 E C 0.346 176.904 176.600 -0.071 0.000 1.016 41 E CA 1.860 58.215 56.400 -0.075 0.000 0.818 41 E CB 0.014 29.675 29.700 -0.065 0.000 0.749 41 E HN 0.726 nan 8.360 nan 0.000 0.453 42 N N 0.113 118.760 118.700 -0.088 0.000 2.690 42 N HA 0.200 4.937 4.740 -0.006 0.000 0.255 42 N C -2.888 172.557 175.510 -0.108 0.000 1.195 42 N CA -1.540 51.469 53.050 -0.068 0.000 0.790 42 N CB 1.391 39.852 38.487 -0.045 0.000 1.216 42 N HN -0.190 nan 8.380 nan 0.000 0.528 43 P HA 0.232 nan 4.420 nan 0.000 0.267 43 P C -0.821 176.357 177.300 -0.202 0.000 1.205 43 P CA 0.069 62.945 63.100 -0.373 0.000 0.765 43 P CB 0.573 31.969 31.700 -0.508 0.000 0.828 44 R N 1.761 122.108 120.500 -0.255 0.000 2.752 44 R HA 0.378 4.715 4.340 -0.006 0.000 0.271 44 R C -0.954 175.450 176.300 0.175 0.000 1.026 44 R CA -0.943 55.237 56.100 0.133 0.000 0.901 44 R CB 0.457 30.828 30.300 0.120 0.000 1.243 44 R HN 0.235 nan 8.270 nan 0.000 0.463 45 Y N 1.369 121.913 120.300 0.407 0.000 2.442 45 Y HA 0.093 4.639 4.550 -0.007 0.000 0.330 45 Y C 0.576 176.538 175.900 0.103 0.000 1.129 45 Y CA 0.868 59.170 58.100 0.337 0.000 1.365 45 Y CB 0.669 39.387 38.460 0.430 0.000 1.233 45 Y HN 0.223 nan 8.280 nan 0.000 0.529 46 E N 5.729 125.995 120.200 0.110 0.000 2.256 46 E HA 0.344 4.691 4.350 -0.006 0.000 0.267 46 E C -2.667 173.777 176.600 -0.259 0.000 0.892 46 E CA -2.241 53.999 56.400 -0.267 0.000 0.775 46 E CB 1.729 31.299 29.700 -0.217 0.000 1.207 46 E HN 0.296 nan 8.360 nan 0.000 0.420 47 P HA 0.220 nan 4.420 nan 0.000 0.271 47 P C 0.057 177.240 177.300 -0.194 0.000 1.218 47 P CA -0.138 62.825 63.100 -0.228 0.000 0.780 47 P CB 1.198 32.745 31.700 -0.256 0.000 0.901 48 R N 0.448 120.840 120.500 -0.180 0.000 2.541 48 R HA 0.433 4.770 4.340 -0.006 0.000 0.332 48 R C 0.087 176.321 176.300 -0.111 0.000 0.951 48 R CA -0.134 55.882 56.100 -0.140 0.000 1.136 48 R CB 1.194 31.415 30.300 -0.132 0.000 1.449 48 R HN 0.536 nan 8.270 nan 0.000 0.531 49 A N 1.083 123.788 122.820 -0.191 0.000 2.435 49 A HA 0.557 4.873 4.320 -0.006 0.000 0.304 49 A C -2.217 175.240 177.584 -0.211 0.000 1.064 49 A CA -1.408 50.538 52.037 -0.152 0.000 0.727 49 A CB 1.636 20.573 19.000 -0.105 0.000 1.284 49 A HN -0.199 nan 8.150 nan 0.000 0.415 50 P HA -0.174 nan 4.420 nan 0.000 0.217 50 P C 1.362 178.693 177.300 0.050 0.000 1.148 50 P CA 1.711 64.815 63.100 0.006 0.000 0.828 50 P CB -0.076 31.664 31.700 0.067 0.000 0.783 51 W N -2.273 119.064 121.300 0.063 0.000 2.525 51 W HA 0.031 4.687 4.660 -0.007 0.000 0.259 51 W C 0.875 177.455 176.519 0.102 0.000 1.253 51 W CA 0.478 57.865 57.345 0.070 0.000 1.262 51 W CB -1.418 28.075 29.460 0.054 0.000 1.122 51 W HN -0.076 nan 8.180 nan 0.000 0.607 52 M N 1.754 121.109 119.600 -0.407 0.000 2.595 52 M HA -0.035 4.441 4.480 -0.006 0.000 0.248 52 M C 1.686 178.036 176.300 0.084 0.000 1.119 52 M CA 0.853 55.978 55.300 -0.291 0.000 1.079 52 M CB -0.730 31.614 32.600 -0.428 0.000 1.472 52 M HN 0.121 nan 8.290 nan 0.000 0.501 53 E N 0.061 120.307 120.200 0.077 0.000 2.409 53 E HA -0.173 4.174 4.350 -0.006 0.000 0.198 53 E C 1.458 178.157 176.600 0.166 0.000 1.024 53 E CA 0.625 57.106 56.400 0.135 0.000 0.861 53 E CB -0.326 29.408 29.700 0.056 0.000 0.788 53 E HN 0.632 nan 8.360 nan 0.000 0.521 54 Q N 0.950 120.837 119.800 0.145 0.000 2.226 54 Q HA -0.076 4.260 4.340 -0.006 0.000 0.204 54 Q C 0.396 176.464 176.000 0.115 0.000 0.975 54 Q CA 0.703 56.583 55.803 0.129 0.000 0.866 54 Q CB 0.067 28.885 28.738 0.134 0.000 0.915 54 Q HN 0.235 nan 8.270 nan 0.000 0.440 55 E N 1.121 121.369 120.200 0.079 0.000 2.376 55 E HA 0.137 4.483 4.350 -0.006 0.000 0.266 55 E C 0.223 176.929 176.600 0.176 0.000 1.009 55 E CA 0.157 56.531 56.400 -0.044 0.000 0.902 55 E CB 0.740 30.049 29.700 -0.651 0.000 0.972 55 E HN 0.219 nan 8.360 nan 0.000 0.439 56 G N 3.229 112.121 108.800 0.154 0.000 2.588 56 G HA2 0.180 4.137 3.960 -0.006 0.000 0.278 56 G HA3 0.180 4.137 3.960 -0.006 0.000 0.278 56 G C -1.478 173.614 174.900 0.320 0.000 1.307 56 G CA -0.899 44.337 45.100 0.226 0.000 1.016 56 G HN 0.288 nan 8.290 nan 0.000 0.503 57 P HA -0.046 nan 4.420 nan 0.000 0.218 57 P C 1.289 178.745 177.300 0.260 0.000 1.149 57 P CA 1.120 64.424 63.100 0.340 0.000 0.817 57 P CB 0.229 32.058 31.700 0.215 0.000 0.785 58 E N -1.330 118.976 120.200 0.177 0.000 2.118 58 E HA -0.232 4.114 4.350 -0.006 0.000 0.195 58 E C 2.029 178.678 176.600 0.082 0.000 0.992 58 E CA 0.940 57.413 56.400 0.121 0.000 0.804 58 E CB -0.633 29.129 29.700 0.104 0.000 0.741 58 E HN 0.302 nan 8.360 nan 0.000 0.458 59 Y N -0.135 120.123 120.300 -0.070 0.000 2.114 59 Y HA -0.265 4.281 4.550 -0.006 0.000 0.284 59 Y C 1.669 177.385 175.900 -0.307 0.000 1.143 59 Y CA 1.809 59.755 58.100 -0.257 0.000 1.135 59 Y CB -0.406 37.789 38.460 -0.443 0.000 0.980 59 Y HN 0.060 nan 8.280 nan 0.000 0.499 60 W N 0.740 122.172 121.300 0.220 0.000 2.388 60 W HA -0.078 4.578 4.660 -0.007 0.000 0.294 60 W C 2.297 178.839 176.519 0.039 0.000 1.212 60 W CA 1.354 58.776 57.345 0.129 0.000 1.271 60 W CB -0.404 29.167 29.460 0.184 0.000 1.126 60 W HN 0.075 nan 8.180 nan 0.000 0.535 61 E N 0.208 120.540 120.200 0.220 0.000 2.077 61 E HA -0.217 4.130 4.350 -0.006 0.000 0.193 61 E C 2.189 178.817 176.600 0.046 0.000 0.989 61 E CA 1.148 57.631 56.400 0.138 0.000 0.800 61 E CB -0.299 29.468 29.700 0.111 0.000 0.746 61 E HN 0.199 nan 8.360 nan 0.000 0.452 62 R N 0.896 121.366 120.500 -0.051 0.000 2.066 62 R HA -0.147 4.189 4.340 -0.006 0.000 0.232 62 R C 1.925 178.118 176.300 -0.179 0.000 1.131 62 R CA 1.195 57.217 56.100 -0.129 0.000 0.955 62 R CB 0.061 30.242 30.300 -0.199 0.000 0.851 62 R HN 0.067 nan 8.270 nan 0.000 0.432 63 E N 0.026 120.045 120.200 -0.301 0.000 2.118 63 E HA -0.152 4.194 4.350 -0.006 0.000 0.195 63 E C 1.931 178.610 176.600 0.131 0.000 0.992 63 E CA 1.710 57.941 56.400 -0.281 0.000 0.804 63 E CB -0.447 28.902 29.700 -0.586 0.000 0.741 63 E HN 0.373 nan 8.360 nan 0.000 0.458 64 T N 1.770 116.458 114.554 0.224 0.000 2.746 64 T HA -0.130 4.216 4.350 -0.006 0.000 0.267 64 T C 1.767 176.502 174.700 0.057 0.000 1.039 64 T CA 1.062 63.322 62.100 0.267 0.000 1.142 64 T CB -0.025 69.019 68.868 0.294 0.000 0.866 64 T HN 0.068 nan 8.240 nan 0.000 0.444 65 Q N 1.059 120.872 119.800 0.022 0.000 2.119 65 Q HA 0.013 4.349 4.340 -0.006 0.000 0.201 65 Q C 2.390 178.338 176.000 -0.087 0.000 0.972 65 Q CA 1.056 56.841 55.803 -0.030 0.000 0.847 65 Q CB -0.235 28.489 28.738 -0.023 0.000 0.903 65 Q HN 0.485 nan 8.270 nan 0.000 0.433 66 K N 0.540 120.882 120.400 -0.096 0.000 2.057 66 K HA -0.052 4.264 4.320 -0.006 0.000 0.207 66 K C 2.053 178.551 176.600 -0.169 0.000 1.049 66 K CA 1.166 57.377 56.287 -0.126 0.000 0.931 66 K CB -0.245 32.162 32.500 -0.154 0.000 0.714 66 K HN 0.148 nan 8.250 nan 0.000 0.440 67 A N 1.997 124.693 122.820 -0.208 0.000 1.908 67 A HA -0.207 4.109 4.320 -0.006 0.000 0.218 67 A C 2.087 179.248 177.584 -0.706 0.000 1.181 67 A CA 1.753 53.446 52.037 -0.572 0.000 0.627 67 A CB -0.345 17.880 19.000 -1.292 0.000 0.818 67 A HN 0.234 nan 8.150 nan 0.000 0.445 68 K N -0.748 119.378 120.400 -0.456 0.000 2.097 68 K HA -0.041 4.276 4.320 -0.006 0.000 0.205 68 K C 2.087 178.558 176.600 -0.215 0.000 1.050 68 K CA 0.986 57.109 56.287 -0.273 0.000 0.938 68 K CB -0.405 32.044 32.500 -0.085 0.000 0.718 68 K HN 0.469 nan 8.250 nan 0.000 0.442 69 G N 0.826 109.523 108.800 -0.172 0.000 2.421 69 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.216 69 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.216 69 G C 1.349 176.207 174.900 -0.071 0.000 1.171 69 G CA 0.411 45.456 45.100 -0.092 0.000 0.775 69 G HN 0.159 nan 8.290 nan 0.000 0.543 70 Q N 0.293 119.991 119.800 -0.170 0.000 2.096 70 Q HA -0.153 4.183 4.340 -0.006 0.000 0.204 70 Q C 2.374 178.271 176.000 -0.173 0.000 0.982 70 Q CA 1.693 57.442 55.803 -0.090 0.000 0.850 70 Q CB -0.490 28.142 28.738 -0.178 0.000 0.901 70 Q HN 0.820 nan 8.270 nan 0.000 0.422 71 E N 0.134 119.902 120.200 -0.721 0.000 2.110 71 E HA -0.220 4.126 4.350 -0.006 0.000 0.193 71 E C 1.785 178.353 176.600 -0.053 0.000 0.988 71 E CA 0.891 56.941 56.400 -0.584 0.000 0.804 71 E CB 0.226 29.616 29.700 -0.516 0.000 0.745 71 E HN 0.147 nan 8.360 nan 0.000 0.458 72 Q N -0.135 119.654 119.800 -0.019 0.000 2.084 72 Q HA -0.163 4.173 4.340 -0.006 0.000 0.202 72 Q C 1.576 177.657 176.000 0.135 0.000 0.978 72 Q CA 1.523 57.358 55.803 0.053 0.000 0.844 72 Q CB -0.779 27.975 28.738 0.027 0.000 0.898 72 Q HN 0.522 nan 8.270 nan 0.000 0.426 73 W N -0.081 121.233 121.300 0.024 0.000 2.358 73 W HA -0.185 4.471 4.660 -0.006 0.000 0.303 73 W C 1.555 178.104 176.519 0.050 0.000 1.208 73 W CA 1.149 58.516 57.345 0.037 0.000 1.274 73 W CB -0.269 29.229 29.460 0.064 0.000 1.138 73 W HN 0.072 nan 8.180 nan 0.000 0.515 74 F N 0.157 120.320 119.950 0.356 0.000 2.186 74 F HA -0.064 4.459 4.527 -0.006 0.000 0.299 74 F C 2.658 178.497 175.800 0.066 0.000 1.090 74 F CA 1.861 60.034 58.000 0.289 0.000 1.307 74 F CB -1.063 38.183 39.000 0.409 0.000 1.019 74 F HN -0.217 nan 8.300 nan 0.000 0.489 75 R N 0.153 120.775 120.500 0.203 0.000 2.070 75 R HA -0.144 4.193 4.340 -0.006 0.000 0.233 75 R C 2.146 178.412 176.300 -0.055 0.000 1.137 75 R CA 1.747 57.892 56.100 0.076 0.000 0.945 75 R CB -0.589 29.747 30.300 0.060 0.000 0.845 75 R HN 0.141 nan 8.270 nan 0.000 0.430 76 V N 0.032 119.865 119.914 -0.134 0.000 2.427 76 V HA -0.180 3.936 4.120 -0.006 0.000 0.248 76 V C 2.193 178.076 176.094 -0.352 0.000 1.051 76 V CA 1.848 64.011 62.300 -0.228 0.000 1.048 76 V CB -0.086 31.591 31.823 -0.243 0.000 0.666 76 V HN 0.344 nan 8.190 nan 0.000 0.456 77 S N -0.150 115.261 115.700 -0.482 0.000 2.371 77 S HA -0.085 4.381 4.470 -0.006 0.000 0.224 77 S C 1.883 176.198 174.600 -0.475 0.000 1.029 77 S CA 0.936 58.767 58.200 -0.616 0.000 0.978 77 S CB -0.281 62.367 63.200 -0.921 0.000 0.833 77 S HN 0.321 nan 8.310 nan 0.000 0.466 78 L N 2.058 123.113 121.223 -0.281 0.000 2.042 78 L HA -0.041 4.295 4.340 -0.006 0.000 0.210 78 L C 2.491 179.208 176.870 -0.256 0.000 1.076 78 L CA 1.652 56.384 54.840 -0.180 0.000 0.749 78 L CB -0.852 41.216 42.059 0.016 0.000 0.893 78 L HN 0.210 nan 8.230 nan 0.000 0.432 79 R N -0.484 119.872 120.500 -0.240 0.000 2.073 79 R HA -0.137 4.199 4.340 -0.006 0.000 0.234 79 R C 1.977 178.061 176.300 -0.361 0.000 1.134 79 R CA 1.446 57.404 56.100 -0.236 0.000 0.952 79 R CB -0.228 29.962 30.300 -0.183 0.000 0.850 79 R HN 0.447 nan 8.270 nan 0.000 0.433 80 N N 0.953 119.360 118.700 -0.488 0.000 2.120 80 N HA -0.152 4.584 4.740 -0.006 0.000 0.188 80 N C 1.933 176.744 175.510 -1.164 0.000 1.024 80 N CA 1.046 53.629 53.050 -0.778 0.000 0.852 80 N CB -0.356 37.671 38.487 -0.767 0.000 1.003 80 N HN 0.215 nan 8.380 nan 0.000 0.424 81 L N 0.058 120.746 121.223 -0.892 0.000 2.083 81 L HA -0.116 4.220 4.340 -0.006 0.000 0.209 81 L C 2.164 178.825 176.870 -0.347 0.000 1.083 81 L CA 0.400 54.806 54.840 -0.722 0.000 0.752 81 L CB -0.404 41.006 42.059 -1.082 0.000 0.899 81 L HN 0.097 nan 8.230 nan 0.000 0.433 82 L N 0.228 121.251 121.223 -0.335 0.000 1.990 82 L HA -0.182 4.154 4.340 -0.006 0.000 0.213 82 L C 2.456 179.260 176.870 -0.111 0.000 1.072 82 L CA 2.321 57.045 54.840 -0.194 0.000 0.755 82 L CB -1.208 40.725 42.059 -0.211 0.000 0.889 82 L HN 0.215 nan 8.230 nan 0.000 0.432 83 G N -2.082 106.602 108.800 -0.193 0.000 2.418 83 G HA2 -0.310 3.647 3.960 -0.006 0.000 0.217 83 G HA3 -0.310 3.647 3.960 -0.006 0.000 0.217 83 G C 1.370 176.268 174.900 -0.003 0.000 1.158 83 G CA 0.887 45.919 45.100 -0.114 0.000 0.771 83 G HN 0.407 nan 8.290 nan 0.000 0.545 84 Y N -0.417 119.807 120.300 -0.126 0.000 2.256 84 Y HA -0.041 4.505 4.550 -0.006 0.000 0.288 84 Y C 1.846 177.598 175.900 -0.248 0.000 1.155 84 Y CA 0.063 58.030 58.100 -0.220 0.000 1.203 84 Y CB -0.722 37.545 38.460 -0.321 0.000 0.980 84 Y HN 0.334 nan 8.280 nan 0.000 0.530 85 Y N -0.358 120.001 120.300 0.099 0.000 2.555 85 Y HA 0.162 4.709 4.550 -0.006 0.000 0.259 85 Y C 0.896 176.830 175.900 0.057 0.000 1.179 85 Y CA -0.564 57.593 58.100 0.095 0.000 1.230 85 Y CB -0.352 38.197 38.460 0.147 0.000 1.146 85 Y HN 0.054 nan 8.280 nan 0.000 0.526 86 N N 1.704 120.479 118.700 0.126 0.000 2.707 86 N HA -0.260 4.477 4.740 -0.006 0.000 0.253 86 N C -0.877 174.685 175.510 0.087 0.000 0.998 86 N CA 0.605 53.701 53.050 0.077 0.000 0.751 86 N CB -0.791 37.732 38.487 0.059 0.000 0.920 86 N HN 0.494 nan 8.380 nan 0.000 0.539 87 Q N 0.133 119.985 119.800 0.087 0.000 2.243 87 Q HA 0.478 4.814 4.340 -0.006 0.000 0.252 87 Q C 0.037 176.065 176.000 0.047 0.000 0.909 87 Q CA -0.476 55.374 55.803 0.079 0.000 0.922 87 Q CB 1.322 30.092 28.738 0.053 0.000 1.215 87 Q HN 0.294 nan 8.270 nan 0.000 0.427 88 S N 0.468 116.206 115.700 0.063 0.000 2.666 88 S HA 0.635 5.101 4.470 -0.006 0.000 0.279 88 S C -0.313 174.327 174.600 0.066 0.000 1.149 88 S CA -0.773 57.454 58.200 0.046 0.000 1.020 88 S CB 0.902 64.126 63.200 0.040 0.000 1.127 88 S HN 0.735 nan 8.310 nan 0.000 0.537 89 A N -0.549 122.301 122.820 0.050 0.000 2.332 89 A HA 0.586 4.902 4.320 -0.006 0.000 0.258 89 A C 1.146 178.770 177.584 0.067 0.000 1.087 89 A CA 0.168 52.241 52.037 0.060 0.000 0.802 89 A CB -0.733 18.287 19.000 0.033 0.000 1.042 89 A HN 1.748 nan 8.150 nan 0.000 0.489 90 G N -0.368 108.474 108.800 0.070 0.000 2.144 90 G HA2 0.157 4.113 3.960 -0.006 0.000 0.218 90 G HA3 0.157 4.113 3.960 -0.006 0.000 0.218 90 G C 0.603 175.519 174.900 0.027 0.000 0.988 90 G CA 0.382 45.507 45.100 0.042 0.000 0.659 90 G HN 1.828 nan 8.290 nan 0.000 0.522 91 G N -0.847 107.986 108.800 0.054 0.000 2.667 91 G HA2 0.711 4.667 3.960 -0.006 0.000 0.310 91 G HA3 0.711 4.667 3.960 -0.006 0.000 0.310 91 G C -0.361 174.387 174.900 -0.252 0.000 1.259 91 G CA 0.247 45.294 45.100 -0.089 0.000 1.019 91 G HN 0.756 nan 8.290 nan 0.000 0.496 92 S N -0.340 115.050 115.700 -0.516 0.000 2.501 92 S HA 0.676 5.142 4.470 -0.006 0.000 0.301 92 S C -1.033 173.093 174.600 -0.790 0.000 1.096 92 S CA -0.582 57.358 58.200 -0.433 0.000 1.063 92 S CB 1.077 64.147 63.200 -0.217 0.000 1.042 92 S HN 0.544 nan 8.310 nan 0.000 0.494 93 H N 0.596 119.651 119.070 -0.026 0.000 2.930 93 H HA 0.498 5.050 4.556 -0.006 0.000 0.371 93 H C -0.977 174.351 175.328 0.001 0.000 1.169 93 H CA -0.549 55.462 56.048 -0.062 0.000 1.157 93 H CB 1.993 31.771 29.762 0.026 0.000 1.789 93 H HN 0.450 nan 8.280 nan 0.000 0.547 94 T N 2.517 117.109 114.554 0.064 0.000 2.861 94 T HA 0.395 4.741 4.350 -0.006 0.000 0.287 94 T C -0.802 174.050 174.700 0.254 0.000 1.003 94 T CA -0.628 61.546 62.100 0.123 0.000 0.977 94 T CB 1.693 70.582 68.868 0.034 0.000 0.996 94 T HN 0.219 nan 8.240 nan 0.000 0.448 95 L N 3.317 124.756 121.223 0.361 0.000 2.410 95 L HA 0.610 4.946 4.340 -0.006 0.000 0.270 95 L C -1.105 176.087 176.870 0.536 0.000 0.983 95 L CA -0.176 54.942 54.840 0.464 0.000 0.822 95 L CB 1.878 44.220 42.059 0.471 0.000 1.285 95 L HN 0.684 nan 8.230 nan 0.000 0.409 96 Q N 3.357 123.443 119.800 0.477 0.000 2.451 96 Q HA 0.661 4.997 4.340 -0.006 0.000 0.281 96 Q C -1.673 174.552 176.000 0.374 0.000 1.099 96 Q CA -0.777 55.264 55.803 0.396 0.000 0.806 96 Q CB 2.973 31.821 28.738 0.184 0.000 1.419 96 Q HN 0.621 nan 8.270 nan 0.000 0.427 97 Q N 1.660 121.595 119.800 0.225 0.000 2.309 97 Q HA 0.591 4.927 4.340 -0.006 0.000 0.273 97 Q C -1.764 174.151 176.000 -0.142 0.000 1.040 97 Q CA -0.366 55.396 55.803 -0.069 0.000 0.834 97 Q CB 2.045 30.829 28.738 0.077 0.000 1.345 97 Q HN 0.659 nan 8.270 nan 0.000 0.414 98 M N 1.237 120.681 119.600 -0.259 0.000 2.664 98 M HA 0.424 4.900 4.480 -0.006 0.000 0.314 98 M C 0.181 176.492 176.300 0.018 0.000 1.200 98 M CA -0.638 54.547 55.300 -0.191 0.000 0.916 98 M CB 2.216 34.585 32.600 -0.386 0.000 1.717 98 M HN 0.718 nan 8.290 nan 0.000 0.470 99 S N 0.420 116.262 115.700 0.238 0.000 2.163 99 S HA 0.313 4.779 4.470 -0.006 0.000 0.151 99 S C 0.914 175.735 174.600 0.370 0.000 1.382 99 S CA 0.925 59.351 58.200 0.376 0.000 2.383 99 S CB -0.010 63.508 63.200 0.530 0.000 0.325 99 S HN 0.934 nan 8.310 nan 0.000 0.349 100 G N -0.788 108.283 108.800 0.451 0.000 2.789 100 G HA2 0.253 4.209 3.960 -0.006 0.000 0.164 100 G HA3 0.253 4.209 3.960 -0.006 0.000 0.164 100 G C -0.190 174.965 174.900 0.426 0.000 1.279 100 G CA 0.537 45.910 45.100 0.456 0.000 0.741 100 G HN 0.926 nan 8.290 nan 0.000 0.685 101 c N 0.585 119.392 118.600 0.346 0.000 2.797 101 c HA 0.831 5.397 4.570 -0.006 0.000 0.306 101 c C -1.852 172.379 174.090 0.234 0.000 1.207 101 c CA -1.230 55.264 56.329 0.275 0.000 1.507 101 c CB 2.045 44.639 42.510 0.139 0.000 2.028 101 c HN 0.295 nan 8.230 nan 0.000 0.475 102 D N 2.433 122.975 120.400 0.237 0.000 2.391 102 D HA 0.644 5.280 4.640 -0.006 0.000 0.245 102 D C -0.356 176.009 176.300 0.108 0.000 1.069 102 D CA 0.032 54.135 54.000 0.172 0.000 0.831 102 D CB 1.794 42.732 40.800 0.229 0.000 1.204 102 D HN 0.636 nan 8.370 nan 0.000 0.503 103 L N 0.797 122.065 121.223 0.074 0.000 2.344 103 L HA 0.674 5.010 4.340 -0.006 0.000 0.272 103 L C 1.340 178.235 176.870 0.042 0.000 1.035 103 L CA -1.052 53.830 54.840 0.069 0.000 0.807 103 L CB 1.396 43.493 42.059 0.063 0.000 1.237 103 L HN 0.273 nan 8.230 nan 0.000 0.442 104 G N 0.040 108.881 108.800 0.068 0.000 2.563 104 G HA2 0.217 4.173 3.960 -0.006 0.000 0.283 104 G HA3 0.217 4.173 3.960 -0.006 0.000 0.283 104 G C 0.723 175.674 174.900 0.085 0.000 1.309 104 G CA -0.345 44.786 45.100 0.052 0.000 1.022 104 G HN 0.661 nan 8.290 nan 0.000 0.501 105 S N 0.333 116.073 115.700 0.067 0.000 2.400 105 S HA -0.155 4.311 4.470 -0.006 0.000 0.232 105 S C 1.848 176.598 174.600 0.250 0.000 1.025 105 S CA 1.724 59.995 58.200 0.117 0.000 0.993 105 S CB -0.225 63.007 63.200 0.052 0.000 0.808 105 S HN 0.803 nan 8.310 nan 0.000 0.478 106 D N -1.168 119.343 120.400 0.185 0.000 2.363 106 D HA -0.105 4.531 4.640 -0.006 0.000 0.226 106 D C -0.142 176.339 176.300 0.302 0.000 1.020 106 D CA -0.022 54.072 54.000 0.157 0.000 0.892 106 D CB -0.542 40.307 40.800 0.082 0.000 0.900 106 D HN 0.434 nan 8.370 nan 0.000 0.531 107 W N 0.158 121.479 121.300 0.034 0.000 2.869 107 W HA -0.232 4.424 4.660 -0.007 0.000 0.285 107 W C 0.019 176.647 176.519 0.182 0.000 1.098 107 W CA -0.408 56.984 57.345 0.079 0.000 0.571 107 W CB -2.418 26.968 29.460 -0.123 0.000 2.131 107 W HN 0.058 nan 8.180 nan 0.000 1.367 108 R N 0.338 121.009 120.500 0.285 0.000 2.500 108 R HA 0.513 4.849 4.340 -0.006 0.000 0.277 108 R C 0.214 176.595 176.300 0.134 0.000 1.026 108 R CA -1.339 54.879 56.100 0.197 0.000 1.058 108 R CB 0.665 31.043 30.300 0.130 0.000 1.078 108 R HN -0.093 nan 8.270 nan 0.000 0.509 109 L N 3.026 124.304 121.223 0.092 0.000 2.534 109 L HA -0.057 4.280 4.340 -0.006 0.000 0.271 109 L C 0.342 177.240 176.870 0.046 0.000 1.178 109 L CA 0.516 55.391 54.840 0.057 0.000 0.907 109 L CB 0.423 42.497 42.059 0.025 0.000 1.164 109 L HN 0.609 nan 8.230 nan 0.000 0.482 110 L N 4.640 125.893 121.223 0.050 0.000 2.221 110 L HA 0.338 4.674 4.340 -0.006 0.000 0.202 110 L C 0.789 177.663 176.870 0.006 0.000 1.074 110 L CA 0.895 55.757 54.840 0.035 0.000 0.795 110 L CB -0.395 41.695 42.059 0.053 0.000 0.960 110 L HN 0.830 nan 8.230 nan 0.000 0.458 111 R N -1.835 118.669 120.500 0.007 0.000 2.604 111 R HA 0.505 4.841 4.340 -0.006 0.000 0.261 111 R C -0.988 175.254 176.300 -0.098 0.000 1.080 111 R CA -0.189 55.851 56.100 -0.100 0.000 0.917 111 R CB 0.991 31.184 30.300 -0.178 0.000 1.252 111 R HN 0.084 nan 8.270 nan 0.000 0.456 112 G N 2.168 110.853 108.800 -0.192 0.000 2.388 112 G HA2 0.572 4.528 3.960 -0.006 0.000 0.330 112 G HA3 0.572 4.528 3.960 -0.006 0.000 0.330 112 G C -1.669 173.045 174.900 -0.309 0.000 1.142 112 G CA -0.256 44.786 45.100 -0.096 0.000 0.908 112 G HN 0.363 nan 8.290 nan 0.000 0.473 113 Y N 0.522 120.878 120.300 0.092 0.000 2.409 113 Y HA 0.656 5.203 4.550 -0.006 0.000 0.343 113 Y C -0.086 175.861 175.900 0.077 0.000 0.973 113 Y CA -1.033 57.115 58.100 0.079 0.000 1.064 113 Y CB 2.763 41.279 38.460 0.094 0.000 1.207 113 Y HN 0.382 nan 8.280 nan 0.000 0.452 114 L N 4.066 125.395 121.223 0.176 0.000 2.676 114 L HA 0.451 4.787 4.340 -0.006 0.000 0.262 114 L C -1.915 175.012 176.870 0.094 0.000 0.965 114 L CA -0.202 54.684 54.840 0.077 0.000 0.920 114 L CB 1.636 43.717 42.059 0.037 0.000 1.260 114 L HN 0.836 nan 8.230 nan 0.000 0.422 115 Q N 3.963 123.732 119.800 -0.052 0.000 2.389 115 Q HA 0.628 4.965 4.340 -0.006 0.000 0.277 115 Q C -1.798 174.092 176.000 -0.183 0.000 1.082 115 Q CA -0.542 55.285 55.803 0.040 0.000 0.810 115 Q CB 3.404 32.186 28.738 0.074 0.000 1.374 115 Q HN 0.447 nan 8.270 nan 0.000 0.422 116 F N 0.496 120.586 119.950 0.234 0.000 2.551 116 F HA 0.792 5.315 4.527 -0.006 0.000 0.316 116 F C -0.285 175.669 175.800 0.256 0.000 1.089 116 F CA -0.821 57.333 58.000 0.257 0.000 0.915 116 F CB 2.032 41.226 39.000 0.323 0.000 1.186 116 F HN 0.572 nan 8.300 nan 0.000 0.456 117 A N 2.298 125.358 122.820 0.399 0.000 2.365 117 A HA 0.732 5.048 4.320 -0.006 0.000 0.318 117 A C -2.294 175.492 177.584 0.337 0.000 1.091 117 A CA -0.628 51.604 52.037 0.325 0.000 0.763 117 A CB 1.116 20.235 19.000 0.198 0.000 1.248 117 A HN 0.671 nan 8.150 nan 0.000 0.442 118 Y N 1.423 121.792 120.300 0.116 0.000 2.364 118 Y HA 0.413 4.959 4.550 -0.006 0.000 0.340 118 Y C 0.378 176.271 175.900 -0.011 0.000 0.975 118 Y CA -0.857 57.238 58.100 -0.009 0.000 1.089 118 Y CB 1.189 39.540 38.460 -0.182 0.000 1.192 118 Y HN 0.920 nan 8.280 nan 0.000 0.454 119 E N 3.538 123.486 120.200 -0.420 0.000 2.403 119 E HA -0.256 4.090 4.350 -0.006 0.000 0.241 119 E C 0.972 177.501 176.600 -0.119 0.000 1.201 119 E CA 1.233 57.430 56.400 -0.339 0.000 0.721 119 E CB -1.810 27.611 29.700 -0.465 0.000 1.245 119 E HN 1.318 nan 8.360 nan 0.000 0.392 120 G N -0.252 108.534 108.800 -0.023 0.000 2.143 120 G HA2 -0.353 3.604 3.960 -0.006 0.000 0.248 120 G HA3 -0.353 3.604 3.960 -0.006 0.000 0.248 120 G C 0.158 175.083 174.900 0.042 0.000 0.991 120 G CA 0.560 45.670 45.100 0.018 0.000 0.689 120 G HN 0.329 nan 8.290 nan 0.000 0.522 121 R N -0.001 120.544 120.500 0.075 0.000 2.628 121 R HA 0.443 4.779 4.340 -0.006 0.000 0.288 121 R C -0.938 175.468 176.300 0.177 0.000 0.980 121 R CA -0.921 55.239 56.100 0.100 0.000 0.891 121 R CB 0.944 31.290 30.300 0.077 0.000 1.188 121 R HN 0.096 nan 8.270 nan 0.000 0.450 122 D N 2.320 122.816 120.400 0.160 0.000 2.581 122 D HA -0.126 4.510 4.640 -0.006 0.000 0.238 122 D C -0.066 176.393 176.300 0.266 0.000 1.145 122 D CA 0.867 54.983 54.000 0.193 0.000 0.866 122 D CB 0.448 41.330 40.800 0.136 0.000 1.151 122 D HN 0.458 nan 8.370 nan 0.000 0.500 123 Y N 3.371 123.779 120.300 0.181 0.000 2.447 123 Y HA 0.377 4.923 4.550 -0.006 0.000 0.286 123 Y C 0.277 176.236 175.900 0.098 0.000 1.153 123 Y CA 0.136 58.332 58.100 0.160 0.000 1.241 123 Y CB 0.623 39.192 38.460 0.182 0.000 1.284 123 Y HN 0.426 nan 8.280 nan 0.000 0.520 124 I N 0.488 121.171 120.570 0.189 0.000 2.841 124 I HA 0.650 4.817 4.170 -0.006 0.000 0.298 124 I C -1.892 174.470 176.117 0.409 0.000 1.304 124 I CA -0.980 60.382 61.300 0.104 0.000 1.019 124 I CB 2.101 39.965 38.000 -0.226 0.000 1.282 124 I HN 0.127 nan 8.210 nan 0.000 0.432 125 A N 5.892 128.972 122.820 0.434 0.000 2.520 125 A HA 0.633 4.949 4.320 -0.006 0.000 0.298 125 A C -1.818 176.052 177.584 0.476 0.000 1.051 125 A CA -0.515 51.800 52.037 0.462 0.000 0.690 125 A CB 1.590 20.751 19.000 0.269 0.000 1.281 125 A HN 0.638 nan 8.150 nan 0.000 0.402 126 L N 2.338 123.747 121.223 0.310 0.000 2.410 126 L HA 0.264 4.600 4.340 -0.006 0.000 0.273 126 L C 0.159 176.963 176.870 -0.110 0.000 1.144 126 L CA 0.050 54.771 54.840 -0.198 0.000 0.863 126 L CB -0.124 41.712 42.059 -0.371 0.000 1.140 126 L HN 0.715 nan 8.230 nan 0.000 0.463 127 N N 3.207 121.816 118.700 -0.152 0.000 2.354 127 N HA -0.024 4.712 4.740 -0.006 0.000 0.246 127 N C 0.738 176.168 175.510 -0.133 0.000 1.285 127 N CA -0.094 52.898 53.050 -0.096 0.000 0.925 127 N CB 0.357 38.798 38.487 -0.076 0.000 1.174 127 N HN 0.708 nan 8.380 nan 0.000 0.478 128 E N 0.114 120.246 120.200 -0.114 0.000 2.204 128 E HA -0.185 4.162 4.350 -0.006 0.000 0.194 128 E C 0.385 176.916 176.600 -0.114 0.000 0.989 128 E CA 0.835 57.152 56.400 -0.138 0.000 0.824 128 E CB 0.052 29.680 29.700 -0.121 0.000 0.756 128 E HN 0.555 nan 8.360 nan 0.000 0.477 129 D N 0.656 120.998 120.400 -0.095 0.000 2.309 129 D HA -0.225 4.411 4.640 -0.006 0.000 0.212 129 D C 1.040 177.281 176.300 -0.098 0.000 0.968 129 D CA 0.638 54.589 54.000 -0.082 0.000 0.882 129 D CB -0.444 40.315 40.800 -0.068 0.000 0.918 129 D HN 0.388 nan 8.370 nan 0.000 0.503 130 L N -1.763 119.377 121.223 -0.138 0.000 3.843 130 L HA -0.291 4.045 4.340 -0.006 0.000 0.411 130 L C 1.023 177.790 176.870 -0.172 0.000 1.205 130 L CA 0.726 55.473 54.840 -0.155 0.000 0.945 130 L CB -1.730 40.279 42.059 -0.083 0.000 1.929 130 L HN 0.183 nan 8.230 nan 0.000 0.934 131 K N -1.294 118.979 120.400 -0.212 0.000 2.603 131 K HA 0.139 4.455 4.320 -0.006 0.000 0.205 131 K C 0.779 177.249 176.600 -0.217 0.000 1.500 131 K CA 0.897 57.088 56.287 -0.161 0.000 1.059 131 K CB 1.041 33.496 32.500 -0.075 0.000 1.416 131 K HN 0.458 nan 8.250 nan 0.000 0.562 132 T N -1.949 112.456 114.554 -0.249 0.000 2.942 132 T HA 0.568 4.914 4.350 -0.006 0.000 0.289 132 T C -1.027 173.499 174.700 -0.291 0.000 1.044 132 T CA -0.786 61.211 62.100 -0.172 0.000 1.023 132 T CB 1.286 70.134 68.868 -0.033 0.000 1.123 132 T HN 0.080 nan 8.240 nan 0.000 0.512 133 W N 0.033 121.380 121.300 0.078 0.000 2.689 133 W HA 0.576 5.232 4.660 -0.006 0.000 0.340 133 W C -0.320 176.219 176.519 0.034 0.000 1.060 133 W CA -0.731 56.663 57.345 0.082 0.000 1.218 133 W CB 2.243 31.764 29.460 0.102 0.000 1.410 133 W HN 0.589 nan 8.180 nan 0.000 0.528 134 T N 2.633 117.357 114.554 0.283 0.000 2.770 134 T HA 0.687 5.033 4.350 -0.006 0.000 0.283 134 T C -0.713 174.049 174.700 0.103 0.000 0.988 134 T CA -0.419 61.771 62.100 0.150 0.000 0.957 134 T CB 0.759 69.694 68.868 0.111 0.000 0.930 134 T HN 0.476 nan 8.240 nan 0.000 0.443 135 A N 1.998 124.824 122.820 0.010 0.000 2.414 135 A HA 0.768 5.084 4.320 -0.006 0.000 0.286 135 A C 0.785 178.312 177.584 -0.095 0.000 1.073 135 A CA -0.511 51.461 52.037 -0.108 0.000 0.727 135 A CB 0.928 19.776 19.000 -0.253 0.000 1.215 135 A HN 0.861 nan 8.150 nan 0.000 0.430 136 A N 1.892 124.672 122.820 -0.067 0.000 1.878 136 A HA 0.247 4.564 4.320 -0.006 0.000 0.213 136 A C 0.624 178.179 177.584 -0.048 0.000 1.192 136 A CA 0.874 52.891 52.037 -0.032 0.000 0.619 136 A CB -0.372 18.634 19.000 0.010 0.000 0.837 136 A HN 0.682 nan 8.150 nan 0.000 0.446 137 D N 0.057 120.427 120.400 -0.049 0.000 2.443 137 D HA 0.164 4.801 4.640 -0.006 0.000 0.239 137 D C 1.269 177.508 176.300 -0.101 0.000 1.136 137 D CA -0.026 53.967 54.000 -0.013 0.000 0.879 137 D CB 0.406 41.269 40.800 0.106 0.000 1.195 137 D HN 0.028 nan 8.370 nan 0.000 0.443 138 M N 1.498 121.049 119.600 -0.081 0.000 2.108 138 M HA -0.139 4.337 4.480 -0.006 0.000 0.261 138 M C 1.977 178.143 176.300 -0.224 0.000 1.066 138 M CA 1.212 56.434 55.300 -0.130 0.000 1.107 138 M CB -1.342 31.202 32.600 -0.092 0.000 1.356 138 M HN 0.525 nan 8.290 nan 0.000 0.406 139 A N -0.082 122.570 122.820 -0.279 0.000 1.972 139 A HA 0.046 4.363 4.320 -0.006 0.000 0.219 139 A C 2.335 179.659 177.584 -0.434 0.000 1.169 139 A CA 1.839 53.600 52.037 -0.460 0.000 0.635 139 A CB -0.830 17.594 19.000 -0.960 0.000 0.810 139 A HN 0.486 nan 8.150 nan 0.000 0.446 140 A N -1.191 121.391 122.820 -0.395 0.000 2.172 140 A HA -0.076 4.240 4.320 -0.006 0.000 0.216 140 A C 1.921 179.165 177.584 -0.567 0.000 1.154 140 A CA 1.276 52.897 52.037 -0.694 0.000 0.701 140 A CB -0.304 18.116 19.000 -0.968 0.000 0.789 140 A HN 0.470 nan 8.150 nan 0.000 0.465 141 Q N -0.145 119.407 119.800 -0.414 0.000 2.224 141 Q HA -0.043 4.294 4.340 -0.006 0.000 0.203 141 Q C 1.909 177.683 176.000 -0.375 0.000 0.970 141 Q CA 1.027 56.630 55.803 -0.333 0.000 0.865 141 Q CB -0.453 28.144 28.738 -0.234 0.000 0.922 141 Q HN 0.808 nan 8.270 nan 0.000 0.445 142 I N 0.208 120.490 120.570 -0.479 0.000 2.179 142 I HA -0.257 3.910 4.170 -0.006 0.000 0.242 142 I C 2.081 177.889 176.117 -0.514 0.000 1.088 142 I CA 1.365 62.348 61.300 -0.528 0.000 1.357 142 I CB -0.497 36.993 38.000 -0.850 0.000 1.051 142 I HN 0.113 nan 8.210 nan 0.000 0.409 143 T N 0.362 114.548 114.554 -0.613 0.000 2.746 143 T HA -0.188 4.158 4.350 -0.006 0.000 0.267 143 T C 2.094 176.289 174.700 -0.840 0.000 1.039 143 T CA 1.124 62.777 62.100 -0.746 0.000 1.142 143 T CB -0.258 68.129 68.868 -0.801 0.000 0.866 143 T HN 0.240 nan 8.240 nan 0.000 0.444 144 R N 0.892 121.001 120.500 -0.652 0.000 2.081 144 R HA -0.020 4.316 4.340 -0.006 0.000 0.235 144 R C 2.539 178.686 176.300 -0.255 0.000 1.131 144 R CA 1.309 57.119 56.100 -0.483 0.000 0.960 144 R CB -0.133 29.986 30.300 -0.303 0.000 0.856 144 R HN 0.358 nan 8.270 nan 0.000 0.436 145 R N 0.292 120.665 120.500 -0.212 0.000 2.066 145 R HA -0.120 4.216 4.340 -0.006 0.000 0.232 145 R C 2.453 178.724 176.300 -0.049 0.000 1.131 145 R CA 1.648 57.687 56.100 -0.102 0.000 0.955 145 R CB -0.310 29.921 30.300 -0.115 0.000 0.851 145 R HN 0.157 nan 8.270 nan 0.000 0.432 146 K N -0.017 120.332 120.400 -0.085 0.000 2.063 146 K HA -0.192 4.124 4.320 -0.006 0.000 0.208 146 K C 1.575 178.299 176.600 0.207 0.000 1.048 146 K CA 1.512 57.820 56.287 0.035 0.000 0.928 146 K CB -0.052 32.456 32.500 0.014 0.000 0.713 146 K HN 0.171 nan 8.250 nan 0.000 0.442 147 W N 1.601 122.800 121.300 -0.169 0.000 2.476 147 W HA 0.037 4.693 4.660 -0.006 0.000 0.281 147 W C 1.834 178.366 176.519 0.022 0.000 1.230 147 W CA 0.469 57.720 57.345 -0.157 0.000 1.287 147 W CB -0.456 28.689 29.460 -0.524 0.000 1.108 147 W HN 0.250 nan 8.180 nan 0.000 0.567 148 E N -0.266 120.081 120.200 0.244 0.000 2.150 148 E HA -0.235 4.111 4.350 -0.006 0.000 0.193 148 E C 1.959 178.668 176.600 0.181 0.000 0.985 148 E CA 1.174 57.734 56.400 0.267 0.000 0.814 148 E CB -0.067 29.754 29.700 0.202 0.000 0.752 148 E HN 0.094 nan 8.360 nan 0.000 0.466 149 Q N 0.038 119.915 119.800 0.129 0.000 2.123 149 Q HA -0.067 4.269 4.340 -0.006 0.000 0.199 149 Q C 1.882 177.935 176.000 0.087 0.000 0.966 149 Q CA 1.566 57.422 55.803 0.088 0.000 0.845 149 Q CB 0.177 28.950 28.738 0.058 0.000 0.907 149 Q HN 0.216 nan 8.270 nan 0.000 0.439 150 S N -2.079 113.682 115.700 0.102 0.000 2.556 150 S HA 0.288 4.754 4.470 -0.006 0.000 0.216 150 S C 1.137 175.782 174.600 0.075 0.000 0.970 150 S CA 0.176 58.417 58.200 0.068 0.000 0.912 150 S CB 0.333 63.559 63.200 0.043 0.000 0.790 150 S HN 0.457 nan 8.310 nan 0.000 0.504 151 G N 1.146 110.024 108.800 0.131 0.000 2.273 151 G HA2 -0.207 3.749 3.960 -0.006 0.000 0.280 151 G HA3 -0.207 3.749 3.960 -0.006 0.000 0.280 151 G C 0.919 175.922 174.900 0.171 0.000 1.047 151 G CA 0.195 45.386 45.100 0.152 0.000 0.869 151 G HN 1.078 nan 8.290 nan 0.000 0.502 152 A N -0.170 122.779 122.820 0.216 0.000 1.940 152 A HA 0.242 4.558 4.320 -0.006 0.000 0.219 152 A C 2.875 180.747 177.584 0.480 0.000 1.176 152 A CA 2.540 54.700 52.037 0.205 0.000 0.631 152 A CB -0.778 18.255 19.000 0.055 0.000 0.814 152 A HN 1.946 nan 8.150 nan 0.000 0.446 153 A N -0.196 122.983 122.820 0.598 0.000 1.948 153 A HA -0.226 4.091 4.320 -0.006 0.000 0.220 153 A C 1.868 179.580 177.584 0.214 0.000 1.177 153 A CA 1.999 54.238 52.037 0.337 0.000 0.636 153 A CB -0.544 18.480 19.000 0.039 0.000 0.815 153 A HN 0.623 nan 8.150 nan 0.000 0.449 154 E N -1.514 118.788 120.200 0.171 0.000 2.077 154 E HA -0.200 4.146 4.350 -0.006 0.000 0.193 154 E C 1.866 178.521 176.600 0.093 0.000 0.989 154 E CA 1.448 57.911 56.400 0.104 0.000 0.800 154 E CB -0.324 29.425 29.700 0.081 0.000 0.746 154 E HN 0.918 nan 8.360 nan 0.000 0.452 155 H N -0.719 118.335 119.070 -0.027 0.000 2.293 155 H HA -0.178 4.374 4.556 -0.006 0.000 0.300 155 H C 1.543 176.807 175.328 -0.107 0.000 1.082 155 H CA 1.890 57.853 56.048 -0.143 0.000 1.308 155 H CB -0.183 29.378 29.762 -0.335 0.000 1.375 155 H HN 0.173 nan 8.280 nan 0.000 0.495 156 Y N 0.804 121.209 120.300 0.174 0.000 2.224 156 Y HA -0.145 4.401 4.550 -0.006 0.000 0.289 156 Y C 2.751 178.707 175.900 0.093 0.000 1.146 156 Y CA 1.514 59.696 58.100 0.136 0.000 1.182 156 Y CB -0.318 38.269 38.460 0.211 0.000 0.983 156 Y HN 0.244 nan 8.280 nan 0.000 0.524 157 K N 0.366 120.875 120.400 0.182 0.000 2.097 157 K HA -0.175 4.141 4.320 -0.006 0.000 0.206 157 K C 2.276 178.904 176.600 0.047 0.000 1.049 157 K CA 1.130 57.468 56.287 0.085 0.000 0.933 157 K CB -0.264 32.260 32.500 0.040 0.000 0.717 157 K HN 0.265 nan 8.250 nan 0.000 0.442 158 A N 0.493 123.323 122.820 0.016 0.000 1.873 158 A HA -0.196 4.120 4.320 -0.006 0.000 0.215 158 A C 2.055 179.629 177.584 -0.015 0.000 1.186 158 A CA 1.440 53.464 52.037 -0.021 0.000 0.616 158 A CB -0.993 17.974 19.000 -0.055 0.000 0.823 158 A HN 0.576 nan 8.150 nan 0.000 0.442 159 Y N 0.659 120.877 120.300 -0.137 0.000 2.114 159 Y HA -0.240 4.306 4.550 -0.006 0.000 0.282 159 Y C 1.956 177.854 175.900 -0.003 0.000 1.165 159 Y CA 2.129 60.174 58.100 -0.092 0.000 1.148 159 Y CB -0.355 38.040 38.460 -0.108 0.000 0.972 159 Y HN 0.219 nan 8.280 nan 0.000 0.504 160 L N -0.137 121.112 121.223 0.043 0.000 2.056 160 L HA -0.175 4.161 4.340 -0.006 0.000 0.207 160 L C 2.298 179.110 176.870 -0.096 0.000 1.078 160 L CA 1.764 56.594 54.840 -0.015 0.000 0.749 160 L CB -0.499 41.639 42.059 0.131 0.000 0.901 160 L HN 0.272 nan 8.230 nan 0.000 0.433 161 E N -0.502 119.661 120.200 -0.062 0.000 2.285 161 E HA -0.039 4.307 4.350 -0.006 0.000 0.194 161 E C 1.679 178.223 176.600 -0.093 0.000 0.997 161 E CA 0.622 56.985 56.400 -0.062 0.000 0.845 161 E CB 0.141 29.822 29.700 -0.033 0.000 0.782 161 E HN 0.545 nan 8.360 nan 0.000 0.491 162 G N 1.152 109.879 108.800 -0.123 0.000 2.601 162 G HA2 -0.077 3.879 3.960 -0.006 0.000 0.214 162 G HA3 -0.077 3.879 3.960 -0.006 0.000 0.214 162 G C 1.046 175.864 174.900 -0.137 0.000 2.067 162 G CA -0.144 44.893 45.100 -0.106 0.000 0.774 162 G HN 0.005 nan 8.290 nan 0.000 0.729 163 E N -0.476 119.637 120.200 -0.144 0.000 2.097 163 E HA -0.195 4.152 4.350 -0.006 0.000 0.196 163 E C 2.418 178.933 176.600 -0.140 0.000 1.000 163 E CA 1.291 57.666 56.400 -0.042 0.000 0.804 163 E CB -0.319 29.354 29.700 -0.045 0.000 0.740 163 E HN 0.329 nan 8.360 nan 0.000 0.454 164 c N 0.409 118.691 118.600 -0.531 0.000 2.413 164 c HA -0.121 4.445 4.570 -0.006 0.000 0.277 164 c C 2.638 176.651 174.090 -0.129 0.000 1.265 164 c CA 0.746 56.858 56.329 -0.361 0.000 1.752 164 c CB -0.724 41.505 42.510 -0.469 0.000 1.998 164 c HN 0.212 nan 8.230 nan 0.000 0.489 165 V N 0.331 120.132 119.914 -0.188 0.000 2.255 165 V HA -0.109 4.008 4.120 -0.006 0.000 0.243 165 V C 2.471 178.304 176.094 -0.435 0.000 1.038 165 V CA 2.243 64.383 62.300 -0.267 0.000 1.008 165 V CB -0.925 30.740 31.823 -0.263 0.000 0.645 165 V HN 0.407 nan 8.190 nan 0.000 0.449 166 E N -0.444 119.554 120.200 -0.336 0.000 2.086 166 E HA -0.260 4.086 4.350 -0.006 0.000 0.200 166 E C 1.838 178.244 176.600 -0.323 0.000 1.012 166 E CA 2.140 58.345 56.400 -0.325 0.000 0.812 166 E CB -0.360 29.220 29.700 -0.200 0.000 0.743 166 E HN 0.729 nan 8.360 nan 0.000 0.453 167 W N -0.466 120.677 121.300 -0.262 0.000 2.518 167 W HA 0.048 4.704 4.660 -0.007 0.000 0.273 167 W C 1.950 178.152 176.519 -0.528 0.000 1.247 167 W CA 0.184 57.283 57.345 -0.410 0.000 1.288 167 W CB -0.361 28.907 29.460 -0.321 0.000 1.107 167 W HN 0.128 nan 8.180 nan 0.000 0.586 168 L N -0.363 120.840 121.223 -0.032 0.000 2.056 168 L HA -0.144 4.192 4.340 -0.006 0.000 0.207 168 L C 2.240 179.075 176.870 -0.059 0.000 1.078 168 L CA 2.114 56.974 54.840 0.035 0.000 0.749 168 L CB -1.213 40.866 42.059 0.034 0.000 0.901 168 L HN 0.123 nan 8.230 nan 0.000 0.433 169 H N -0.738 118.221 119.070 -0.184 0.000 2.289 169 H HA -0.214 4.338 4.556 -0.006 0.000 0.296 169 H C 2.312 177.601 175.328 -0.065 0.000 1.091 169 H CA 1.403 57.391 56.048 -0.100 0.000 1.274 169 H CB 0.004 29.812 29.762 0.076 0.000 1.364 169 H HN 0.303 nan 8.280 nan 0.000 0.490 170 R N 0.682 121.153 120.500 -0.049 0.000 2.083 170 R HA -0.190 4.147 4.340 -0.006 0.000 0.237 170 R C 1.817 178.109 176.300 -0.014 0.000 1.137 170 R CA 1.671 57.687 56.100 -0.141 0.000 0.951 170 R CB -0.352 29.684 30.300 -0.439 0.000 0.851 170 R HN 0.328 nan 8.270 nan 0.000 0.434 171 Y N 0.996 121.326 120.300 0.051 0.000 2.224 171 Y HA -0.122 4.424 4.550 -0.006 0.000 0.289 171 Y C 2.262 178.001 175.900 -0.269 0.000 1.146 171 Y CA 0.844 58.976 58.100 0.053 0.000 1.182 171 Y CB -0.503 38.013 38.460 0.094 0.000 0.983 171 Y HN 0.052 nan 8.280 nan 0.000 0.524 172 L N -0.404 120.730 121.223 -0.149 0.000 2.109 172 L HA -0.184 4.152 4.340 -0.006 0.000 0.207 172 L C 2.203 179.003 176.870 -0.117 0.000 1.086 172 L CA 1.263 55.911 54.840 -0.320 0.000 0.760 172 L CB -0.393 41.296 42.059 -0.616 0.000 0.910 172 L HN 0.105 nan 8.230 nan 0.000 0.437 173 K N -0.263 120.156 120.400 0.031 0.000 2.211 173 K HA -0.097 4.219 4.320 -0.006 0.000 0.203 173 K C 1.690 178.293 176.600 0.005 0.000 1.050 173 K CA 0.939 57.260 56.287 0.057 0.000 0.945 173 K CB -0.082 32.462 32.500 0.074 0.000 0.732 173 K HN 0.257 nan 8.250 nan 0.000 0.451 174 N N 0.086 118.790 118.700 0.006 0.000 2.290 174 N HA -0.044 4.692 4.740 -0.006 0.000 0.179 174 N C 0.938 176.449 175.510 0.001 0.000 1.016 174 N CA 0.918 54.017 53.050 0.082 0.000 0.871 174 N CB 0.193 38.852 38.487 0.287 0.000 0.987 174 N HN 0.158 nan 8.380 nan 0.000 0.431 175 G N -0.157 108.440 108.800 -0.338 0.000 4.829 175 G HA2 0.136 4.092 3.960 -0.006 0.000 0.320 175 G HA3 0.136 4.092 3.960 -0.006 0.000 0.320 175 G C 0.405 175.070 174.900 -0.390 0.000 1.445 175 G CA -0.512 44.266 45.100 -0.538 0.000 1.151 175 G HN 0.199 nan 8.290 nan 0.000 0.572 176 N N 0.443 119.038 118.700 -0.175 0.000 2.300 176 N HA -0.018 4.719 4.740 -0.006 0.000 0.179 176 N C 2.206 177.675 175.510 -0.069 0.000 1.016 176 N CA 0.838 53.825 53.050 -0.106 0.000 0.876 176 N CB 0.259 38.723 38.487 -0.039 0.000 0.979 176 N HN 0.417 nan 8.380 nan 0.000 0.432 177 A N -0.759 122.028 122.820 -0.054 0.000 2.252 177 A HA 0.127 4.443 4.320 -0.006 0.000 0.213 177 A C 1.820 179.387 177.584 -0.030 0.000 1.188 177 A CA 0.241 52.264 52.037 -0.023 0.000 0.863 177 A CB -0.022 18.977 19.000 -0.001 0.000 0.893 177 A HN 0.162 nan 8.150 nan 0.000 0.495 178 T N -0.085 114.428 114.554 -0.068 0.000 2.942 178 T HA 0.098 4.444 4.350 -0.006 0.000 0.265 178 T C 1.241 175.896 174.700 -0.075 0.000 1.062 178 T CA 0.990 63.058 62.100 -0.053 0.000 1.139 178 T CB -0.104 68.750 68.868 -0.023 0.000 0.883 178 T HN 0.301 nan 8.240 nan 0.000 0.468 179 L N 0.049 121.193 121.223 -0.133 0.000 3.016 179 L HA 0.393 4.729 4.340 -0.006 0.000 0.267 179 L C -0.002 176.870 176.870 0.004 0.000 1.182 179 L CA -0.076 54.718 54.840 -0.077 0.000 0.997 179 L CB 0.714 42.658 42.059 -0.192 0.000 1.354 179 L HN 0.111 nan 8.230 nan 0.000 0.569 180 L N 2.038 123.266 121.223 0.009 0.000 2.956 180 L HA 0.341 4.677 4.340 -0.006 0.000 0.232 180 L C -0.028 176.886 176.870 0.073 0.000 1.291 180 L CA 0.138 55.016 54.840 0.063 0.000 1.122 180 L CB -0.397 41.694 42.059 0.054 0.000 1.461 180 L HN 0.087 nan 8.230 nan 0.000 0.470 181 R N 0.380 120.942 120.500 0.104 0.000 2.626 181 R HA 0.708 5.045 4.340 -0.006 0.000 0.274 181 R C -1.653 174.776 176.300 0.215 0.000 1.031 181 R CA -0.264 55.909 56.100 0.121 0.000 0.898 181 R CB 1.619 31.962 30.300 0.073 0.000 1.222 181 R HN 0.207 nan 8.270 nan 0.000 0.455 182 T N -0.448 114.237 114.554 0.218 0.000 2.921 182 T HA 0.431 4.778 4.350 -0.006 0.000 0.297 182 T C -0.967 173.892 174.700 0.265 0.000 1.013 182 T CA -0.886 61.401 62.100 0.312 0.000 0.990 182 T CB 1.819 70.846 68.868 0.264 0.000 1.023 182 T HN 0.462 nan 8.240 nan 0.000 0.447 183 D N 2.524 123.112 120.400 0.312 0.000 2.225 183 D HA 0.407 5.043 4.640 -0.006 0.000 0.248 183 D C -0.024 176.374 176.300 0.162 0.000 1.096 183 D CA -0.243 53.886 54.000 0.214 0.000 0.863 183 D CB 1.910 42.833 40.800 0.205 0.000 1.156 183 D HN 0.499 nan 8.370 nan 0.000 0.450 184 S N 2.108 117.869 115.700 0.101 0.000 2.584 184 S HA 0.321 4.788 4.470 -0.006 0.000 0.273 184 S C -2.212 172.388 174.600 -0.000 0.000 1.311 184 S CA -1.072 57.140 58.200 0.020 0.000 1.034 184 S CB 1.018 64.251 63.200 0.055 0.000 0.939 184 S HN 0.333 nan 8.310 nan 0.000 0.513 185 P HA 0.185 nan 4.420 nan 0.000 0.276 185 P C -1.122 176.214 177.300 0.062 0.000 1.235 185 P CA -0.283 62.829 63.100 0.020 0.000 0.772 185 P CB 0.360 31.933 31.700 -0.213 0.000 0.871 186 K N 2.191 122.669 120.400 0.131 0.000 2.201 186 K HA 0.630 4.946 4.320 -0.006 0.000 0.278 186 K C -0.041 176.674 176.600 0.191 0.000 1.027 186 K CA -0.550 55.813 56.287 0.126 0.000 0.909 186 K CB 1.396 33.964 32.500 0.113 0.000 1.062 186 K HN 0.482 nan 8.250 nan 0.000 0.465 187 A N 3.342 126.265 122.820 0.172 0.000 2.374 187 A HA 0.579 4.895 4.320 -0.006 0.000 0.317 187 A C -1.099 176.658 177.584 0.289 0.000 1.094 187 A CA -0.734 51.431 52.037 0.213 0.000 0.765 187 A CB 0.941 19.993 19.000 0.087 0.000 1.268 187 A HN 0.932 nan 8.150 nan 0.000 0.438 188 H N -0.705 118.489 119.070 0.208 0.000 3.016 188 H HA 0.714 5.268 4.556 -0.003 0.000 0.362 188 H C -2.125 173.405 175.328 0.336 0.000 1.233 188 H CA -0.990 55.186 56.048 0.214 0.000 1.124 188 H CB 0.883 30.738 29.762 0.155 0.000 1.850 188 H HN 0.424 nan 8.280 nan 0.000 0.549 189 V N 2.198 122.310 119.914 0.329 0.000 2.459 189 V HA 0.413 4.529 4.120 -0.006 0.000 0.295 189 V C 0.521 176.910 176.094 0.491 0.000 1.029 189 V CA -0.262 62.270 62.300 0.387 0.000 0.874 189 V CB 1.485 33.599 31.823 0.484 0.000 0.985 189 V HN 1.045 nan 8.190 nan 0.000 0.438 190 T N 0.838 115.601 114.554 0.349 0.000 2.950 190 T HA 0.678 5.025 4.350 -0.006 0.000 0.288 190 T C -0.803 173.680 174.700 -0.363 0.000 1.035 190 T CA -0.685 61.491 62.100 0.126 0.000 1.028 190 T CB 1.762 70.751 68.868 0.202 0.000 1.109 190 T HN 0.780 nan 8.240 nan 0.000 0.514 191 H N -0.420 118.064 119.070 -0.977 0.000 2.589 191 H HA 0.530 5.082 4.556 -0.006 0.000 0.351 191 H C -1.341 173.351 175.328 -1.061 0.000 1.074 191 H CA -0.733 54.612 56.048 -1.171 0.000 1.203 191 H CB 1.081 29.704 29.762 -1.899 0.000 1.558 191 H HN 0.862 nan 8.280 nan 0.000 0.522 192 H N 4.875 123.747 119.070 -0.329 0.000 3.036 192 H HA 0.236 4.788 4.556 -0.006 0.000 0.295 192 H C -2.568 172.678 175.328 -0.137 0.000 1.124 192 H CA -1.989 53.967 56.048 -0.153 0.000 1.507 192 H CB 1.012 30.666 29.762 -0.180 0.000 1.591 192 H HN 0.539 nan 8.280 nan 0.000 0.510 193 P HA -0.073 nan 4.420 nan 0.000 0.260 193 P C -0.098 177.203 177.300 0.002 0.000 1.185 193 P CA 0.328 63.452 63.100 0.041 0.000 0.763 193 P CB 0.562 32.298 31.700 0.060 0.000 0.776 194 R N 2.556 123.034 120.500 -0.037 0.000 2.888 194 R HA 0.485 4.822 4.340 -0.006 0.000 0.266 194 R C -0.595 175.681 176.300 -0.040 0.000 1.020 194 R CA -0.656 55.417 56.100 -0.045 0.000 0.963 194 R CB 1.391 31.645 30.300 -0.077 0.000 1.197 194 R HN 0.453 nan 8.270 nan 0.000 0.481 195 S N 1.702 117.381 115.700 -0.035 0.000 2.952 195 S HA -0.113 4.354 4.470 -0.006 0.000 0.351 195 S C -0.177 174.407 174.600 -0.027 0.000 1.211 195 S CA 0.286 58.470 58.200 -0.026 0.000 1.002 195 S CB -0.048 63.136 63.200 -0.026 0.000 0.702 195 S HN 0.575 nan 8.310 nan 0.000 0.495 196 K N 2.602 122.992 120.400 -0.017 0.000 2.518 196 K HA 0.346 4.663 4.320 -0.006 0.000 0.276 196 K C 1.621 178.212 176.600 -0.016 0.000 0.974 196 K CA 0.721 57.000 56.287 -0.013 0.000 0.986 196 K CB -0.274 32.222 32.500 -0.006 0.000 0.901 196 K HN 1.092 nan 8.250 nan 0.000 0.497 197 G N 1.094 109.886 108.800 -0.013 0.000 2.299 197 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.237 197 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.237 197 G C -0.096 174.784 174.900 -0.032 0.000 1.027 197 G CA -0.065 45.025 45.100 -0.016 0.000 0.619 197 G HN 0.592 nan 8.290 nan 0.000 0.513 198 E N -0.426 119.744 120.200 -0.050 0.000 2.320 198 E HA 0.697 5.043 4.350 -0.006 0.000 0.264 198 E C -0.376 176.153 176.600 -0.118 0.000 0.923 198 E CA -0.299 56.047 56.400 -0.090 0.000 0.796 198 E CB 2.886 32.531 29.700 -0.092 0.000 1.262 198 E HN 1.059 nan 8.360 nan 0.000 0.428 199 V N -2.379 117.416 119.914 -0.199 0.000 3.147 199 V HA 0.518 4.635 4.120 -0.006 0.000 0.299 199 V C -0.760 175.106 176.094 -0.381 0.000 1.302 199 V CA -0.903 61.225 62.300 -0.286 0.000 1.015 199 V CB 1.719 33.300 31.823 -0.405 0.000 1.086 199 V HN 0.611 nan 8.190 nan 0.000 0.437 200 T N 4.588 118.919 114.554 -0.372 0.000 2.749 200 T HA 0.656 5.003 4.350 -0.006 0.000 0.287 200 T C -0.206 174.233 174.700 -0.435 0.000 0.970 200 T CA -0.267 61.620 62.100 -0.355 0.000 0.980 200 T CB 0.788 69.520 68.868 -0.226 0.000 0.924 200 T HN 0.645 nan 8.240 nan 0.000 0.456 201 L N 3.703 124.617 121.223 -0.514 0.000 2.276 201 L HA 0.572 4.909 4.340 -0.006 0.000 0.286 201 L C 0.503 177.291 176.870 -0.137 0.000 1.061 201 L CA -0.744 53.852 54.840 -0.407 0.000 0.807 201 L CB 0.871 42.581 42.059 -0.582 0.000 1.177 201 L HN 0.444 nan 8.230 nan 0.000 0.429 202 R N 2.776 123.305 120.500 0.048 0.000 2.337 202 R HA 0.353 4.689 4.340 -0.006 0.000 0.319 202 R C -1.147 175.251 176.300 0.163 0.000 0.954 202 R CA -0.329 55.788 56.100 0.028 0.000 0.840 202 R CB 1.280 31.433 30.300 -0.246 0.000 1.164 202 R HN 0.705 nan 8.270 nan 0.000 0.472 203 c N 6.674 125.440 118.600 0.276 0.000 2.325 203 c HA 0.517 5.083 4.570 -0.006 0.000 0.347 203 c C -0.916 173.180 174.090 0.010 0.000 1.263 203 c CA -0.551 55.858 56.329 0.133 0.000 1.806 203 c CB -0.747 41.711 42.510 -0.086 0.000 2.405 203 c HN 0.888 nan 8.230 nan 0.000 0.537 204 W N 4.289 125.570 121.300 -0.032 0.000 2.520 204 W HA 0.620 5.279 4.660 -0.003 0.000 0.323 204 W C -0.048 176.522 176.519 0.085 0.000 1.062 204 W CA -0.388 56.976 57.345 0.031 0.000 1.215 204 W CB 1.420 30.750 29.460 -0.215 0.000 1.340 204 W HN 0.881 nan 8.180 nan 0.000 0.516 205 A N 4.359 127.438 122.820 0.431 0.000 2.343 205 A HA 0.888 5.205 4.320 -0.006 0.000 0.308 205 A C -1.463 176.483 177.584 0.605 0.000 1.092 205 A CA -0.626 51.634 52.037 0.371 0.000 0.751 205 A CB 0.753 19.810 19.000 0.095 0.000 1.203 205 A HN 0.685 nan 8.150 nan 0.000 0.452 206 L N 1.350 122.884 121.223 0.517 0.000 2.370 206 L HA 0.714 5.051 4.340 -0.006 0.000 0.266 206 L C 1.095 178.169 176.870 0.341 0.000 1.002 206 L CA -0.183 54.904 54.840 0.412 0.000 0.818 206 L CB 2.189 44.426 42.059 0.297 0.000 1.325 206 L HN 1.316 nan 8.230 nan 0.000 0.418 207 G N 1.832 110.730 108.800 0.164 0.000 2.147 207 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.244 207 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.244 207 G C -0.332 174.646 174.900 0.130 0.000 1.005 207 G CA 0.411 45.566 45.100 0.093 0.000 0.713 207 G HN 0.566 nan 8.290 nan 0.000 0.515 208 F N -1.025 118.987 119.950 0.102 0.000 2.425 208 F HA 0.862 5.385 4.527 -0.007 0.000 0.331 208 F C -0.315 175.647 175.800 0.270 0.000 1.085 208 F CA -2.595 55.421 58.000 0.027 0.000 1.028 208 F CB 1.246 40.081 39.000 -0.275 0.000 1.177 208 F HN 0.142 nan 8.300 nan 0.000 0.487 209 Y N 3.305 123.805 120.300 0.333 0.000 2.470 209 Y HA 0.593 5.139 4.550 -0.007 0.000 0.341 209 Y C -2.936 173.240 175.900 0.460 0.000 1.021 209 Y CA -2.583 55.749 58.100 0.387 0.000 1.025 209 Y CB 2.559 41.174 38.460 0.258 0.000 1.266 209 Y HN 0.458 nan 8.280 nan 0.000 0.448 210 P HA 0.277 nan 4.420 nan 0.000 0.289 210 P C -0.153 177.079 177.300 -0.113 0.000 1.299 210 P CA 0.388 63.020 63.100 -0.781 0.000 0.766 210 P CB 0.755 32.008 31.700 -0.744 0.000 1.226 211 A N -0.939 121.595 122.820 -0.478 0.000 1.933 211 A HA -0.112 4.204 4.320 -0.006 0.000 0.218 211 A C 0.612 178.181 177.584 -0.024 0.000 1.175 211 A CA 1.398 53.130 52.037 -0.508 0.000 0.628 211 A CB -1.477 16.864 19.000 -1.098 0.000 0.814 211 A HN 0.465 nan 8.150 nan 0.000 0.444 212 D N -0.313 120.008 120.400 -0.132 0.000 2.487 212 D HA 0.400 5.036 4.640 -0.006 0.000 0.243 212 D C -0.400 175.858 176.300 -0.070 0.000 1.154 212 D CA 0.952 54.883 54.000 -0.115 0.000 0.876 212 D CB 0.598 41.293 40.800 -0.175 0.000 1.161 212 D HN 0.392 nan 8.370 nan 0.000 0.478 213 I N 0.773 121.311 120.570 -0.054 0.000 2.947 213 I HA 0.219 4.385 4.170 -0.006 0.000 0.301 213 I C -1.335 174.746 176.117 -0.060 0.000 1.453 213 I CA -0.326 60.930 61.300 -0.074 0.000 0.984 213 I CB 2.208 40.047 38.000 -0.268 0.000 1.333 213 I HN 0.136 nan 8.210 nan 0.000 0.475 214 T N 5.877 120.421 114.554 -0.017 0.000 2.921 214 T HA 0.621 4.968 4.350 -0.006 0.000 0.297 214 T C -1.289 173.457 174.700 0.077 0.000 1.013 214 T CA -0.397 61.704 62.100 0.001 0.000 0.990 214 T CB 1.629 70.454 68.868 -0.071 0.000 1.023 214 T HN 0.202 nan 8.240 nan 0.000 0.447 215 L N 3.677 124.911 121.223 0.019 0.000 2.325 215 L HA 0.677 5.013 4.340 -0.006 0.000 0.281 215 L C 0.689 177.561 176.870 0.003 0.000 1.004 215 L CA -0.382 54.453 54.840 -0.008 0.000 0.823 215 L CB 1.729 43.755 42.059 -0.055 0.000 1.236 215 L HN 0.865 nan 8.230 nan 0.000 0.415 216 T N -1.916 112.640 114.554 0.003 0.000 2.942 216 T HA 0.722 5.068 4.350 -0.006 0.000 0.289 216 T C -1.001 173.659 174.700 -0.066 0.000 1.044 216 T CA -0.742 61.385 62.100 0.044 0.000 1.023 216 T CB 1.314 70.263 68.868 0.136 0.000 1.123 216 T HN 0.348 nan 8.240 nan 0.000 0.512 217 W N 0.579 121.941 121.300 0.104 0.000 2.785 217 W HA 0.518 5.174 4.660 -0.007 0.000 0.333 217 W C -0.408 176.178 176.519 0.112 0.000 1.062 217 W CA -0.752 56.665 57.345 0.121 0.000 1.233 217 W CB 2.201 31.739 29.460 0.131 0.000 1.413 217 W HN 0.644 nan 8.180 nan 0.000 0.489 218 Q N 3.236 123.275 119.800 0.397 0.000 2.353 218 Q HA 0.362 4.698 4.340 -0.006 0.000 0.268 218 Q C -0.810 175.279 176.000 0.149 0.000 1.045 218 Q CA -1.361 54.574 55.803 0.219 0.000 0.811 218 Q CB 2.742 31.555 28.738 0.125 0.000 1.305 218 Q HN 0.341 nan 8.270 nan 0.000 0.447 219 L N 3.189 124.416 121.223 0.006 0.000 2.423 219 L HA 0.157 4.493 4.340 -0.006 0.000 0.249 219 L C 0.142 176.863 176.870 -0.248 0.000 1.276 219 L CA 0.693 55.343 54.840 -0.316 0.000 1.199 219 L CB -1.879 40.077 42.059 -0.172 0.000 1.407 219 L HN 0.869 nan 8.230 nan 0.000 0.410 220 N N 0.463 119.045 118.700 -0.195 0.000 2.809 220 N HA -0.242 4.495 4.740 -0.006 0.000 0.244 220 N C 1.024 176.511 175.510 -0.038 0.000 1.018 220 N CA 1.639 54.634 53.050 -0.092 0.000 0.917 220 N CB -0.716 37.706 38.487 -0.108 0.000 1.130 220 N HN 0.749 nan 8.380 nan 0.000 0.591 221 G N -0.592 108.193 108.800 -0.026 0.000 2.754 221 G HA2 0.366 4.322 3.960 -0.006 0.000 0.210 221 G HA3 0.366 4.322 3.960 -0.006 0.000 0.210 221 G C 0.266 175.178 174.900 0.020 0.000 2.092 221 G CA 0.581 45.677 45.100 -0.006 0.000 0.766 221 G HN 0.522 nan 8.290 nan 0.000 0.745 222 E N -0.544 119.677 120.200 0.035 0.000 2.594 222 E HA 0.225 4.571 4.350 -0.006 0.000 0.173 222 E C -0.910 175.721 176.600 0.053 0.000 0.905 222 E CA -0.086 56.339 56.400 0.042 0.000 1.344 222 E CB 0.101 29.818 29.700 0.027 0.000 1.156 222 E HN 0.625 nan 8.360 nan 0.000 0.578 223 E N 0.347 120.590 120.200 0.072 0.000 2.650 223 E HA 0.476 4.822 4.350 -0.006 0.000 0.297 223 E C -1.752 174.909 176.600 0.101 0.000 1.131 223 E CA -0.890 55.556 56.400 0.076 0.000 0.913 223 E CB 0.975 30.704 29.700 0.048 0.000 1.181 223 E HN 0.002 nan 8.360 nan 0.000 0.440 224 L N 2.086 123.381 121.223 0.120 0.000 2.661 224 L HA 0.432 4.768 4.340 -0.006 0.000 0.263 224 L C -0.153 176.783 176.870 0.109 0.000 0.956 224 L CA 0.045 54.962 54.840 0.127 0.000 0.918 224 L CB 2.211 44.385 42.059 0.191 0.000 1.280 224 L HN 0.926 nan 8.230 nan 0.000 0.416 225 T N -1.646 112.950 114.554 0.070 0.000 3.004 225 T HA 0.078 4.425 4.350 -0.006 0.000 0.266 225 T C 0.451 175.172 174.700 0.035 0.000 0.986 225 T CA -0.220 61.911 62.100 0.052 0.000 0.902 225 T CB 0.273 69.161 68.868 0.033 0.000 1.118 225 T HN 0.491 nan 8.240 nan 0.000 0.522 226 Q N 2.584 122.404 119.800 0.032 0.000 2.281 226 Q HA 0.110 4.446 4.340 -0.006 0.000 0.267 226 Q C -0.899 175.102 176.000 0.002 0.000 1.053 226 Q CA 0.284 56.096 55.803 0.016 0.000 0.905 226 Q CB 0.013 28.762 28.738 0.017 0.000 1.195 226 Q HN 0.242 nan 8.270 nan 0.000 0.398 227 D N 2.541 122.939 120.400 -0.005 0.000 2.745 227 D HA -0.198 4.438 4.640 -0.006 0.000 0.225 227 D C -0.642 175.648 176.300 -0.016 0.000 1.212 227 D CA 0.692 54.683 54.000 -0.015 0.000 0.632 227 D CB -0.250 40.530 40.800 -0.034 0.000 0.994 227 D HN 0.580 nan 8.370 nan 0.000 0.407 228 M N 1.292 120.902 119.600 0.017 0.000 2.135 228 M HA 0.133 4.609 4.480 -0.006 0.000 0.345 228 M C 0.271 176.605 176.300 0.057 0.000 1.340 228 M CA 0.124 55.457 55.300 0.055 0.000 1.162 228 M CB 0.830 33.494 32.600 0.106 0.000 1.570 228 M HN 0.110 nan 8.290 nan 0.000 0.454 229 E N 3.938 124.189 120.200 0.084 0.000 2.248 229 E HA 0.582 4.928 4.350 -0.006 0.000 0.272 229 E C -1.292 175.330 176.600 0.036 0.000 1.008 229 E CA -0.637 55.805 56.400 0.069 0.000 0.856 229 E CB 1.431 31.204 29.700 0.122 0.000 1.120 229 E HN 0.586 nan 8.360 nan 0.000 0.397 230 L N 0.038 121.151 121.223 -0.183 0.000 2.322 230 L HA 0.662 4.998 4.340 -0.006 0.000 0.252 230 L C -0.718 175.712 176.870 -0.733 0.000 1.055 230 L CA -1.140 53.429 54.840 -0.453 0.000 0.849 230 L CB 0.518 42.441 42.059 -0.227 0.000 1.446 230 L HN 0.209 nan 8.230 nan 0.000 0.416 231 V N -2.500 116.858 119.914 -0.928 0.000 2.815 231 V HA 0.678 4.794 4.120 -0.006 0.000 0.314 231 V C -0.095 175.793 176.094 -0.344 0.000 1.064 231 V CA -0.692 61.210 62.300 -0.664 0.000 0.952 231 V CB 1.417 32.732 31.823 -0.847 0.000 1.020 231 V HN 0.807 nan 8.190 nan 0.000 0.439 232 E N 1.553 121.632 120.200 -0.201 0.000 2.442 232 E HA 0.134 4.480 4.350 -0.006 0.000 0.262 232 E C 0.361 176.933 176.600 -0.047 0.000 1.004 232 E CA 0.199 56.539 56.400 -0.099 0.000 0.928 232 E CB 0.484 30.152 29.700 -0.054 0.000 0.937 232 E HN 0.861 nan 8.360 nan 0.000 0.446 233 T N 3.744 118.307 114.554 0.014 0.000 2.933 233 T HA 0.116 4.462 4.350 -0.006 0.000 0.306 233 T C 0.483 175.290 174.700 0.179 0.000 1.045 233 T CA 0.244 62.418 62.100 0.124 0.000 1.143 233 T CB 0.059 69.000 68.868 0.122 0.000 1.003 233 T HN 0.321 nan 8.240 nan 0.000 0.540 234 R N 2.687 123.347 120.500 0.267 0.000 2.744 234 R HA 0.610 4.946 4.340 -0.006 0.000 0.279 234 R C -3.201 173.245 176.300 0.242 0.000 0.977 234 R CA -2.487 53.756 56.100 0.237 0.000 0.906 234 R CB 0.856 31.236 30.300 0.132 0.000 1.197 234 R HN 0.262 nan 8.270 nan 0.000 0.463 235 P HA 0.082 nan 4.420 nan 0.000 0.280 235 P C -0.135 177.005 177.300 -0.268 0.000 1.244 235 P CA -0.317 62.492 63.100 -0.485 0.000 0.784 235 P CB 1.572 33.029 31.700 -0.405 0.000 0.913 236 A N 3.237 125.864 122.820 -0.322 0.000 2.066 236 A HA 0.238 4.555 4.320 -0.006 0.000 0.218 236 A C 1.692 179.194 177.584 -0.136 0.000 1.157 236 A CA 1.513 53.455 52.037 -0.158 0.000 0.670 236 A CB -1.329 17.588 19.000 -0.138 0.000 0.804 236 A HN 0.700 nan 8.150 nan 0.000 0.453 237 G N -0.251 108.433 108.800 -0.193 0.000 2.195 237 G HA2 -0.252 3.705 3.960 -0.006 0.000 0.224 237 G HA3 -0.252 3.705 3.960 -0.006 0.000 0.224 237 G C 0.263 175.092 174.900 -0.118 0.000 0.990 237 G CA 0.806 45.827 45.100 -0.132 0.000 0.639 237 G HN 0.848 nan 8.290 nan 0.000 0.514 238 D N -0.490 119.829 120.400 -0.135 0.000 2.462 238 D HA 0.454 5.090 4.640 -0.006 0.000 0.221 238 D C 1.687 177.916 176.300 -0.118 0.000 1.173 238 D CA 0.549 54.488 54.000 -0.102 0.000 0.831 238 D CB -0.200 40.554 40.800 -0.075 0.000 1.001 238 D HN 1.523 nan 8.370 nan 0.000 0.499 239 G N 0.023 108.723 108.800 -0.168 0.000 2.217 239 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.246 239 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.246 239 G C 0.548 175.371 174.900 -0.128 0.000 0.990 239 G CA 0.458 45.464 45.100 -0.157 0.000 0.627 239 G HN 0.804 nan 8.290 nan 0.000 0.522 240 T N -1.496 112.944 114.554 -0.189 0.000 2.923 240 T HA 0.813 5.160 4.350 -0.006 0.000 0.281 240 T C -0.123 174.304 174.700 -0.455 0.000 0.995 240 T CA -0.719 61.312 62.100 -0.115 0.000 0.985 240 T CB 2.282 71.106 68.868 -0.073 0.000 1.114 240 T HN 0.350 nan 8.240 nan 0.000 0.548 241 F N -0.448 119.203 119.950 -0.498 0.000 2.654 241 F HA 0.641 5.164 4.527 -0.006 0.000 0.334 241 F C 0.252 175.548 175.800 -0.840 0.000 1.078 241 F CA -0.976 56.635 58.000 -0.649 0.000 0.986 241 F CB 2.314 40.913 39.000 -0.669 0.000 1.362 241 F HN 0.550 nan 8.300 nan 0.000 0.498 242 Q N 1.071 120.806 119.800 -0.109 0.000 2.340 242 Q HA 0.530 4.866 4.340 -0.006 0.000 0.276 242 Q C -1.534 174.727 176.000 0.436 0.000 1.048 242 Q CA -1.179 54.780 55.803 0.260 0.000 0.832 242 Q CB 3.734 32.631 28.738 0.265 0.000 1.373 242 Q HN 0.500 nan 8.270 nan 0.000 0.409 243 K N 1.917 122.624 120.400 0.511 0.000 2.562 243 K HA 0.480 4.796 4.320 -0.006 0.000 0.267 243 K C -1.888 174.822 176.600 0.184 0.000 0.938 243 K CA -0.601 55.834 56.287 0.247 0.000 0.840 243 K CB 1.884 34.519 32.500 0.224 0.000 1.390 243 K HN 0.704 nan 8.250 nan 0.000 0.428 244 W N 1.269 122.485 121.300 -0.139 0.000 2.882 244 W HA 0.840 5.497 4.660 -0.006 0.000 0.345 244 W C -1.704 174.704 176.519 -0.185 0.000 1.125 244 W CA -1.105 56.033 57.345 -0.343 0.000 1.167 244 W CB 1.358 30.237 29.460 -0.969 0.000 1.431 244 W HN 0.658 nan 8.180 nan 0.000 0.543 245 A N 2.050 125.042 122.820 0.288 0.000 2.422 245 A HA 0.707 5.024 4.320 -0.006 0.000 0.302 245 A C -0.780 177.172 177.584 0.614 0.000 1.041 245 A CA -0.474 51.770 52.037 0.344 0.000 0.708 245 A CB 1.672 20.793 19.000 0.202 0.000 1.257 245 A HN 0.863 nan 8.150 nan 0.000 0.414 246 S N 0.450 116.478 115.700 0.546 0.000 2.599 246 S HA 0.857 5.323 4.470 -0.006 0.000 0.294 246 S C -1.110 173.479 174.600 -0.018 0.000 1.094 246 S CA -0.673 57.693 58.200 0.277 0.000 0.931 246 S CB 1.686 64.963 63.200 0.128 0.000 1.093 246 S HN 1.917 nan 8.310 nan 0.000 0.488 247 V N 1.728 121.392 119.914 -0.418 0.000 2.888 247 V HA 0.717 4.834 4.120 -0.006 0.000 0.309 247 V C -0.810 174.975 176.094 -0.515 0.000 1.114 247 V CA -0.450 61.540 62.300 -0.517 0.000 0.940 247 V CB 2.142 33.445 31.823 -0.866 0.000 1.021 247 V HN 1.346 nan 8.190 nan 0.000 0.426 248 V N 4.762 124.460 119.914 -0.360 0.000 2.481 248 V HA 0.948 5.064 4.120 -0.006 0.000 0.286 248 V C -0.664 175.202 176.094 -0.381 0.000 1.042 248 V CA -0.157 61.945 62.300 -0.329 0.000 0.928 248 V CB 1.373 33.077 31.823 -0.199 0.000 0.986 248 V HN 0.720 nan 8.190 nan 0.000 0.462 249 V N 4.546 124.219 119.914 -0.401 0.000 3.120 249 V HA 0.518 4.634 4.120 -0.006 0.000 0.303 249 V C -2.670 173.267 176.094 -0.261 0.000 1.238 249 V CA -1.689 60.322 62.300 -0.482 0.000 1.008 249 V CB 2.932 34.234 31.823 -0.868 0.000 1.064 249 V HN 0.883 nan 8.190 nan 0.000 0.434 250 P HA 0.246 nan 4.420 nan 0.000 0.271 250 P C -0.580 176.695 177.300 -0.041 0.000 1.220 250 P CA -0.127 62.941 63.100 -0.054 0.000 0.768 250 P CB 0.492 32.204 31.700 0.019 0.000 0.848 251 L N 3.224 124.432 121.223 -0.024 0.000 2.453 251 L HA 0.355 4.691 4.340 -0.006 0.000 0.272 251 L C 1.410 178.316 176.870 0.059 0.000 1.182 251 L CA 1.689 56.545 54.840 0.026 0.000 0.858 251 L CB -0.378 41.703 42.059 0.036 0.000 1.120 251 L HN 0.770 nan 8.230 nan 0.000 0.474 252 G N 3.212 112.071 108.800 0.099 0.000 2.490 252 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.214 252 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.214 252 G C 0.845 175.817 174.900 0.121 0.000 1.151 252 G CA 0.227 45.387 45.100 0.100 0.000 0.684 252 G HN 0.561 nan 8.290 nan 0.000 0.518 253 K N 1.770 122.244 120.400 0.123 0.000 2.684 253 K HA 0.169 4.485 4.320 -0.006 0.000 0.215 253 K C 1.631 178.388 176.600 0.262 0.000 1.073 253 K CA 0.494 56.879 56.287 0.163 0.000 1.197 253 K CB 0.287 32.877 32.500 0.149 0.000 0.955 253 K HN 0.721 nan 8.250 nan 0.000 0.473 254 E N -0.190 120.153 120.200 0.239 0.000 2.442 254 E HA -0.107 4.239 4.350 -0.006 0.000 0.195 254 E C 1.109 177.944 176.600 0.392 0.000 1.030 254 E CA 0.412 56.980 56.400 0.280 0.000 0.869 254 E CB 0.317 30.114 29.700 0.162 0.000 0.857 254 E HN 0.041 nan 8.360 nan 0.000 0.505 255 Q N 1.704 121.689 119.800 0.309 0.000 2.472 255 Q HA 0.004 4.340 4.340 -0.006 0.000 0.208 255 Q C 1.032 177.156 176.000 0.207 0.000 0.958 255 Q CA 0.709 56.663 55.803 0.252 0.000 0.932 255 Q CB -0.353 28.485 28.738 0.167 0.000 1.007 255 Q HN 0.676 nan 8.270 nan 0.000 0.508 256 N N -1.971 116.845 118.700 0.194 0.000 2.251 256 N HA -0.007 4.729 4.740 -0.006 0.000 0.217 256 N C -0.768 174.701 175.510 -0.068 0.000 1.124 256 N CA -0.147 52.929 53.050 0.044 0.000 0.843 256 N CB 0.297 38.756 38.487 -0.046 0.000 1.024 256 N HN -0.014 nan 8.380 nan 0.000 0.501 257 Y N 1.026 121.435 120.300 0.181 0.000 2.341 257 Y HA 0.335 4.881 4.550 -0.007 0.000 0.337 257 Y C 0.193 176.358 175.900 0.443 0.000 1.014 257 Y CA -0.414 57.849 58.100 0.272 0.000 1.111 257 Y CB 2.050 40.592 38.460 0.137 0.000 1.194 257 Y HN -0.104 nan 8.280 nan 0.000 0.462 258 T N 2.700 117.590 114.554 0.560 0.000 2.848 258 T HA 0.331 4.678 4.350 -0.006 0.000 0.285 258 T C -1.121 173.604 174.700 0.040 0.000 0.995 258 T CA -0.606 61.668 62.100 0.291 0.000 0.970 258 T CB 1.047 69.996 68.868 0.135 0.000 0.976 258 T HN 0.753 nan 8.240 nan 0.000 0.441 259 c N 3.771 122.128 118.600 -0.405 0.000 2.376 259 c HA 0.797 5.364 4.570 -0.006 0.000 0.335 259 c C -0.217 173.635 174.090 -0.397 0.000 1.229 259 c CA -0.597 55.228 56.329 -0.841 0.000 1.867 259 c CB 0.127 41.916 42.510 -1.203 0.000 2.319 259 c HN 0.961 nan 8.230 nan 0.000 0.515 260 R N 3.413 123.712 120.500 -0.335 0.000 2.513 260 R HA 0.700 5.036 4.340 -0.006 0.000 0.301 260 R C -1.593 174.543 176.300 -0.273 0.000 0.968 260 R CA -0.436 55.495 56.100 -0.282 0.000 0.872 260 R CB 2.120 32.311 30.300 -0.182 0.000 1.177 260 R HN 0.648 nan 8.270 nan 0.000 0.444 261 V N 4.629 124.334 119.914 -0.347 0.000 2.409 261 V HA 0.379 4.496 4.120 -0.006 0.000 0.291 261 V C -1.180 174.738 176.094 -0.293 0.000 1.020 261 V CA -0.781 61.388 62.300 -0.218 0.000 0.848 261 V CB 1.269 32.995 31.823 -0.161 0.000 0.990 261 V HN 0.633 nan 8.190 nan 0.000 0.430 262 Y N 4.110 124.360 120.300 -0.083 0.000 2.334 262 Y HA 0.628 5.174 4.550 -0.005 0.000 0.336 262 Y C 0.181 176.059 175.900 -0.037 0.000 0.960 262 Y CA -0.359 57.707 58.100 -0.057 0.000 1.164 262 Y CB 0.989 39.407 38.460 -0.068 0.000 1.155 262 Y HN 0.649 nan 8.280 nan 0.000 0.478 263 H N 2.875 121.938 119.070 -0.011 0.000 2.930 263 H HA 0.153 4.706 4.556 -0.005 0.000 0.371 263 H C 0.362 175.681 175.328 -0.014 0.000 1.169 263 H CA -0.506 55.509 56.048 -0.054 0.000 1.157 263 H CB 2.167 31.855 29.762 -0.124 0.000 1.789 263 H HN 0.890 nan 8.280 nan 0.000 0.547 264 E N 1.734 121.657 120.200 -0.462 0.000 2.338 264 E HA -0.052 4.294 4.350 -0.006 0.000 0.197 264 E C 1.188 177.789 176.600 0.002 0.000 1.007 264 E CA 1.014 57.294 56.400 -0.200 0.000 0.849 264 E CB -0.014 29.533 29.700 -0.254 0.000 0.774 264 E HN 0.671 nan 8.360 nan 0.000 0.506 265 G N 0.984 109.921 108.800 0.228 0.000 2.623 265 G HA2 0.027 3.983 3.960 -0.006 0.000 0.214 265 G HA3 0.027 3.983 3.960 -0.006 0.000 0.214 265 G C 0.553 175.550 174.900 0.163 0.000 1.138 265 G CA -0.215 45.036 45.100 0.252 0.000 0.794 265 G HN 0.039 nan 8.290 nan 0.000 0.535 266 L N 1.056 122.369 121.223 0.150 0.000 2.426 266 L HA 0.304 4.641 4.340 -0.006 0.000 0.271 266 L C -0.865 176.030 176.870 0.042 0.000 1.169 266 L CA -2.050 52.834 54.840 0.072 0.000 0.836 266 L CB 1.295 43.379 42.059 0.042 0.000 1.112 266 L HN -0.058 nan 8.230 nan 0.000 0.465 267 P HA -0.048 nan 4.420 nan 0.000 0.216 267 P C -0.654 176.649 177.300 0.005 0.000 1.153 267 P CA 0.836 63.946 63.100 0.016 0.000 0.844 267 P CB 0.391 32.098 31.700 0.012 0.000 0.787 268 E N -2.086 118.108 120.200 -0.010 0.000 2.433 268 E HA 0.499 4.845 4.350 -0.006 0.000 0.278 268 E C -3.059 173.495 176.600 -0.076 0.000 0.976 268 E CA -2.886 53.497 56.400 -0.029 0.000 0.793 268 E CB 0.314 29.997 29.700 -0.028 0.000 1.311 268 E HN -0.258 nan 8.360 nan 0.000 0.460 269 P HA -0.044 nan 4.420 nan 0.000 0.262 269 P C -0.358 176.792 177.300 -0.251 0.000 1.182 269 P CA -0.051 62.857 63.100 -0.320 0.000 0.761 269 P CB 0.331 31.661 31.700 -0.617 0.000 0.795 270 L N 3.366 124.449 121.223 -0.233 0.000 2.461 270 L HA 0.154 4.490 4.340 -0.006 0.000 0.272 270 L C 0.497 177.251 176.870 -0.194 0.000 1.197 270 L CA 1.277 56.018 54.840 -0.164 0.000 0.836 270 L CB 0.209 42.198 42.059 -0.116 0.000 1.105 270 L HN 0.419 nan 8.230 nan 0.000 0.477 271 T N 5.115 119.595 114.554 -0.123 0.000 2.928 271 T HA 0.664 5.010 4.350 -0.006 0.000 0.296 271 T C -0.364 174.303 174.700 -0.055 0.000 1.000 271 T CA -0.421 61.617 62.100 -0.105 0.000 0.989 271 T CB 1.778 70.599 68.868 -0.078 0.000 1.005 271 T HN 0.353 nan 8.240 nan 0.000 0.442 272 L N 2.470 123.663 121.223 -0.049 0.000 2.720 272 L HA 0.708 5.044 4.340 -0.006 0.000 0.261 272 L C -0.909 175.999 176.870 0.062 0.000 1.046 272 L CA -1.144 53.705 54.840 0.015 0.000 0.886 272 L CB 2.735 44.817 42.059 0.038 0.000 1.493 272 L HN 0.651 nan 8.230 nan 0.000 0.407 273 R N -0.418 120.169 120.500 0.145 0.000 2.922 273 R HA 0.335 4.671 4.340 -0.006 0.000 0.256 273 R C -1.050 175.465 176.300 0.359 0.000 1.138 273 R CA -0.858 55.410 56.100 0.280 0.000 0.995 273 R CB 1.402 31.861 30.300 0.265 0.000 1.226 273 R HN 0.690 nan 8.270 nan 0.000 0.481 274 W N 3.087 124.534 121.300 0.245 0.000 2.347 274 W HA -0.000 4.656 4.660 -0.006 0.000 0.333 274 W C -0.836 175.770 176.519 0.145 0.000 1.383 274 W CA 0.243 57.711 57.345 0.206 0.000 1.283 274 W CB 0.737 30.335 29.460 0.229 0.000 1.253 274 W HN 0.655 nan 8.180 nan 0.000 0.563 275 E N 6.716 126.647 120.200 -0.449 0.000 2.255 275 E HA 0.322 4.668 4.350 -0.006 0.000 0.245 275 E C -2.364 173.599 176.600 -1.062 0.000 0.909 275 E CA -1.804 54.253 56.400 -0.573 0.000 0.747 275 E CB 0.805 30.365 29.700 -0.234 0.000 1.215 275 E HN 0.212 nan 8.360 nan 0.000 0.424 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.564 63.100 -0.893 0.000 0.800 276 P CB 0.000 31.423 31.700 -0.462 0.000 0.726