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 3cgl_1_C DATA FIRST_RESID 6 DATA SEQUENCE SVIKEEMLID LHLEGTFNGH YFEIKGKGKG QPNEGTNTVT LEVTKGGPLP DATA SEQUENCE FGWHILCPQF XXXNKAFVHH PDNIHDYLKL SFPEGYTWER SMHFEDGGLC DATA SEQUENCE CITNDISLTG NCFYYDIKFT GLNFPPNGPV VQKKTTGWEP STERLYPRDG DATA SEQUENCE VLIGDIHHAL TVEGGGHYAC DIKTVYRAKK AALKMPGYHY VDTKLVIWNN DATA SEQUENCE DKEFMKVEEH EIAVARHHPF YEP 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.598 174.600 -0.004 0.000 1.055 6 S CA 0.000 58.201 58.200 0.001 0.000 1.107 6 S CB 0.000 63.201 63.200 0.002 0.000 0.593 7 V N -0.590 119.327 119.914 0.004 0.000 2.970 7 V HA 0.355 4.476 4.120 0.000 0.000 0.260 7 V C 0.660 176.717 176.094 -0.062 0.000 1.100 7 V CA 0.439 62.731 62.300 -0.015 0.000 1.122 7 V CB -0.956 30.879 31.823 0.020 0.000 0.721 7 V HN 0.651 nan 8.190 nan 0.000 0.483 8 I N 2.798 123.342 120.570 -0.044 0.000 2.379 8 I HA 0.423 4.593 4.170 0.000 0.000 0.290 8 I C 0.286 176.372 176.117 -0.052 0.000 1.063 8 I CA 0.085 61.341 61.300 -0.074 0.000 1.351 8 I CB 0.530 38.504 38.000 -0.042 0.000 1.410 8 I HN 0.301 nan 8.210 nan 0.000 0.505 9 K N 5.519 125.880 120.400 -0.065 0.000 2.139 9 K HA 0.327 4.647 4.320 0.000 0.000 0.243 9 K C 0.993 177.602 176.600 0.015 0.000 0.983 9 K CA -0.818 55.454 56.287 -0.025 0.000 0.890 9 K CB 1.383 33.861 32.500 -0.037 0.000 1.090 9 K HN 0.307 nan 8.250 nan 0.000 0.445 10 E N 1.126 121.347 120.200 0.035 0.000 2.204 10 E HA -0.119 4.231 4.350 0.000 0.000 0.195 10 E C -0.316 176.343 176.600 0.098 0.000 0.990 10 E CA 1.282 57.722 56.400 0.068 0.000 0.821 10 E CB 0.394 30.129 29.700 0.058 0.000 0.750 10 E HN 0.353 nan 8.360 nan 0.000 0.477 11 E N 0.054 120.302 120.200 0.081 0.000 2.246 11 E HA 0.418 4.768 4.350 0.000 0.000 0.266 11 E C -0.294 176.358 176.600 0.085 0.000 0.880 11 E CA -0.237 56.226 56.400 0.104 0.000 0.762 11 E CB 1.993 31.734 29.700 0.069 0.000 1.180 11 E HN -0.025 nan 8.360 nan 0.000 0.416 12 M N 2.635 122.335 119.600 0.166 0.000 2.550 12 M HA 0.472 4.953 4.480 0.000 0.000 0.292 12 M C -0.440 175.953 176.300 0.155 0.000 1.221 12 M CA -0.814 54.543 55.300 0.094 0.000 0.873 12 M CB 2.142 34.757 32.600 0.025 0.000 1.727 12 M HN 0.207 nan 8.290 nan 0.000 0.459 13 L N 1.884 123.118 121.223 0.020 0.000 2.431 13 L HA 0.659 4.999 4.340 0.000 0.000 0.260 13 L C -0.742 176.146 176.870 0.031 0.000 1.098 13 L CA -0.809 54.033 54.840 0.002 0.000 0.800 13 L CB 1.101 43.116 42.059 -0.074 0.000 1.210 13 L HN 0.594 nan 8.230 nan 0.000 0.465 14 I N 0.549 121.080 120.570 -0.065 0.000 2.569 14 I HA 0.281 4.452 4.170 0.000 0.000 0.290 14 I C -1.208 174.713 176.117 -0.326 0.000 1.088 14 I CA -0.435 60.759 61.300 -0.177 0.000 1.047 14 I CB 2.373 40.278 38.000 -0.158 0.000 1.237 14 I HN 0.504 nan 8.210 nan 0.000 0.421 15 D N 7.335 127.440 120.400 -0.491 0.000 2.593 15 D HA 0.562 5.203 4.640 0.000 0.000 0.251 15 D C -1.660 174.490 176.300 -0.251 0.000 1.140 15 D CA -0.305 53.483 54.000 -0.352 0.000 0.855 15 D CB 1.929 42.445 40.800 -0.473 0.000 1.267 15 D HN 0.208 nan 8.370 nan 0.000 0.532 16 L N 3.583 124.751 121.223 -0.091 0.000 2.362 16 L HA 0.451 4.791 4.340 0.000 0.000 0.271 16 L C -0.113 176.887 176.870 0.217 0.000 1.002 16 L CA -0.801 54.074 54.840 0.059 0.000 0.818 16 L CB 2.040 44.165 42.059 0.110 0.000 1.298 16 L HN 0.420 nan 8.230 nan 0.000 0.420 17 H N 3.745 122.921 119.070 0.177 0.000 2.667 17 H HA 0.614 5.170 4.556 0.000 0.000 0.353 17 H C -1.938 173.488 175.328 0.163 0.000 1.072 17 H CA -0.650 55.491 56.048 0.154 0.000 1.214 17 H CB 2.277 32.114 29.762 0.125 0.000 1.600 17 H HN 0.650 nan 8.280 nan 0.000 0.527 18 L N 4.689 125.678 121.223 -0.390 0.000 2.381 18 L HA 0.446 4.786 4.340 0.000 0.000 0.274 18 L C -1.150 175.415 176.870 -0.510 0.000 0.988 18 L CA -0.489 54.181 54.840 -0.284 0.000 0.824 18 L CB 1.924 43.995 42.059 0.020 0.000 1.263 18 L HN 0.684 nan 8.230 nan 0.000 0.410 19 E N 3.186 123.144 120.200 -0.404 0.000 2.187 19 E HA 0.743 5.093 4.350 0.000 0.000 0.268 19 E C -0.715 175.626 176.600 -0.433 0.000 0.896 19 E CA -0.705 55.456 56.400 -0.398 0.000 0.766 19 E CB 2.256 31.924 29.700 -0.053 0.000 1.142 19 E HN 0.774 nan 8.360 nan 0.000 0.408 20 G N 0.734 109.014 108.800 -0.866 0.000 2.692 20 G HA2 0.519 4.479 3.960 0.000 0.000 0.291 20 G HA3 0.519 4.479 3.960 0.000 0.000 0.291 20 G C -1.271 173.318 174.900 -0.519 0.000 1.423 20 G CA -0.368 44.313 45.100 -0.697 0.000 0.843 20 G HN 0.308 nan 8.290 nan 0.000 0.486 21 T N -0.014 114.591 114.554 0.085 0.000 2.886 21 T HA 0.620 4.970 4.350 0.000 0.000 0.292 21 T C -1.965 173.044 174.700 0.515 0.000 1.012 21 T CA -0.368 61.922 62.100 0.317 0.000 0.982 21 T CB 0.969 69.965 68.868 0.214 0.000 1.018 21 T HN 0.537 nan 8.240 nan 0.000 0.451 22 F N 4.998 125.197 119.950 0.416 0.000 2.536 22 F HA 0.434 4.962 4.527 0.000 0.000 0.322 22 F C 0.400 176.267 175.800 0.112 0.000 1.144 22 F CA -0.798 57.278 58.000 0.127 0.000 0.924 22 F CB 0.908 39.660 39.000 -0.413 0.000 1.181 22 F HN 0.636 nan 8.300 nan 0.000 0.438 23 N N 4.286 122.728 118.700 -0.430 0.000 2.708 23 N HA -0.202 4.538 4.740 0.000 0.000 0.251 23 N C 0.983 176.538 175.510 0.076 0.000 1.017 23 N CA 1.683 54.621 53.050 -0.187 0.000 0.742 23 N CB -1.087 37.291 38.487 -0.182 0.000 0.943 23 N HN 1.382 nan 8.380 nan 0.000 0.539 24 G N -1.633 107.235 108.800 0.112 0.000 2.179 24 G HA2 -0.369 3.591 3.960 0.000 0.000 0.260 24 G HA3 -0.369 3.591 3.960 0.000 0.000 0.260 24 G C -0.123 174.935 174.900 0.264 0.000 0.977 24 G CA 0.638 45.834 45.100 0.159 0.000 0.641 24 G HN 0.895 nan 8.290 nan 0.000 0.533 25 H N -0.396 118.846 119.070 0.287 0.000 2.604 25 H HA 0.589 5.145 4.556 0.000 0.000 0.306 25 H C -0.116 175.504 175.328 0.487 0.000 1.075 25 H CA -0.879 55.385 56.048 0.359 0.000 1.357 25 H CB 0.312 30.302 29.762 0.380 0.000 1.426 25 H HN 0.244 nan 8.280 nan 0.000 0.470 26 Y N 6.929 127.189 120.300 -0.067 0.000 2.309 26 Y HA 0.315 4.865 4.550 0.000 0.000 0.327 26 Y C -1.190 174.809 175.900 0.165 0.000 1.172 26 Y CA -0.481 57.644 58.100 0.040 0.000 1.280 26 Y CB 0.231 38.668 38.460 -0.038 0.000 1.234 26 Y HN 0.629 nan 8.280 nan 0.000 0.512 27 F N 1.610 121.213 119.950 -0.579 0.000 2.668 27 F HA 0.687 5.214 4.527 0.000 0.000 0.309 27 F C -1.694 173.797 175.800 -0.516 0.000 1.117 27 F CA -1.165 56.632 58.000 -0.339 0.000 0.951 27 F CB 1.459 40.485 39.000 0.045 0.000 1.323 27 F HN 0.384 nan 8.300 nan 0.000 0.451 28 E N 2.065 122.176 120.200 -0.149 0.000 2.317 28 E HA 0.715 5.065 4.350 0.000 0.000 0.270 28 E C -1.498 175.149 176.600 0.078 0.000 0.885 28 E CA -0.947 55.358 56.400 -0.158 0.000 0.760 28 E CB 3.408 33.078 29.700 -0.050 0.000 1.227 28 E HN 0.628 nan 8.360 nan 0.000 0.434 29 I N 2.162 122.766 120.570 0.055 0.000 2.569 29 I HA 0.334 4.504 4.170 0.000 0.000 0.290 29 I C -0.710 175.468 176.117 0.103 0.000 1.088 29 I CA -0.994 60.402 61.300 0.160 0.000 1.047 29 I CB 1.602 39.794 38.000 0.320 0.000 1.237 29 I HN 0.090 nan 8.210 nan 0.000 0.421 30 K N 3.476 123.938 120.400 0.104 0.000 2.203 30 K HA 0.856 5.176 4.320 0.000 0.000 0.251 30 K C -0.245 176.376 176.600 0.035 0.000 0.944 30 K CA -0.662 55.685 56.287 0.101 0.000 0.829 30 K CB 2.155 34.722 32.500 0.112 0.000 1.125 30 K HN 0.844 nan 8.250 nan 0.000 0.430 31 G N 0.632 109.445 108.800 0.020 0.000 2.690 31 G HA2 0.651 4.612 3.960 0.000 0.000 0.291 31 G HA3 0.651 4.612 3.960 0.000 0.000 0.291 31 G C -1.442 173.424 174.900 -0.056 0.000 1.403 31 G CA -0.728 44.342 45.100 -0.049 0.000 0.864 31 G HN 0.500 nan 8.290 nan 0.000 0.480 32 K N -0.860 119.494 120.400 -0.078 0.000 2.536 32 K HA 0.880 5.200 4.320 0.000 0.000 0.269 32 K C -0.398 176.143 176.600 -0.097 0.000 0.965 32 K CA -0.622 55.608 56.287 -0.095 0.000 0.860 32 K CB 2.216 34.676 32.500 -0.066 0.000 1.423 32 K HN 1.355 nan 8.250 nan 0.000 0.438 33 G N 0.553 109.289 108.800 -0.107 0.000 2.570 33 G HA2 0.486 4.446 3.960 0.000 0.000 0.310 33 G HA3 0.486 4.446 3.960 0.000 0.000 0.310 33 G C -1.924 172.931 174.900 -0.075 0.000 1.266 33 G CA -0.758 44.285 45.100 -0.095 0.000 0.825 33 G HN 0.707 nan 8.290 nan 0.000 0.483 34 K N -1.140 119.206 120.400 -0.090 0.000 2.589 34 K HA 0.596 4.917 4.320 0.000 0.000 0.265 34 K C -0.749 175.772 176.600 -0.132 0.000 0.935 34 K CA -0.122 56.141 56.287 -0.040 0.000 0.850 34 K CB 1.653 34.151 32.500 -0.003 0.000 1.372 34 K HN 1.370 nan 8.250 nan 0.000 0.420 35 G N 1.451 110.219 108.800 -0.054 0.000 2.727 35 G HA2 0.474 4.434 3.960 0.000 0.000 0.289 35 G HA3 0.474 4.434 3.960 0.000 0.000 0.289 35 G C -1.755 173.315 174.900 0.283 0.000 1.418 35 G CA -0.573 44.426 45.100 -0.169 0.000 0.818 35 G HN 0.364 nan 8.290 nan 0.000 0.486 36 Q N 0.372 120.361 119.800 0.314 0.000 2.674 36 Q HA 0.353 4.694 4.340 0.000 0.000 0.249 36 Q C -2.070 174.162 176.000 0.386 0.000 1.011 36 Q CA -1.691 54.290 55.803 0.298 0.000 0.734 36 Q CB 2.643 31.490 28.738 0.181 0.000 1.201 36 Q HN 0.217 nan 8.270 nan 0.000 0.498 37 P HA -0.177 nan 4.420 nan 0.000 0.216 37 P C 0.028 177.429 177.300 0.170 0.000 1.150 37 P CA 1.444 64.672 63.100 0.213 0.000 0.837 37 P CB 0.367 32.047 31.700 -0.033 0.000 0.786 38 N N -1.342 117.453 118.700 0.158 0.000 2.416 38 N HA -0.066 4.674 4.740 0.000 0.000 0.177 38 N C 1.553 177.237 175.510 0.290 0.000 1.036 38 N CA 0.206 53.360 53.050 0.172 0.000 0.901 38 N CB -0.152 38.411 38.487 0.127 0.000 0.976 38 N HN 0.099 nan 8.380 nan 0.000 0.444 39 E N 0.101 120.435 120.200 0.223 0.000 2.299 39 E HA 0.101 4.451 4.350 0.000 0.000 0.193 39 E C 0.883 177.587 176.600 0.173 0.000 0.998 39 E CA 0.362 56.866 56.400 0.173 0.000 0.851 39 E CB 0.117 29.896 29.700 0.132 0.000 0.795 39 E HN 0.309 nan 8.360 nan 0.000 0.492 40 G N 0.732 109.663 108.800 0.218 0.000 2.149 40 G HA2 -0.249 3.711 3.960 0.000 0.000 0.235 40 G HA3 -0.249 3.711 3.960 0.000 0.000 0.235 40 G C 0.181 175.145 174.900 0.107 0.000 1.018 40 G CA 0.483 45.695 45.100 0.185 0.000 0.728 40 G HN 0.390 nan 8.290 nan 0.000 0.508 41 T N -2.118 112.497 114.554 0.102 0.000 2.893 41 T HA 0.735 5.085 4.350 0.000 0.000 0.291 41 T C -0.634 173.948 174.700 -0.196 0.000 1.028 41 T CA -0.177 61.887 62.100 -0.059 0.000 0.995 41 T CB 2.410 71.318 68.868 0.067 0.000 1.051 41 T HN 1.469 nan 8.240 nan 0.000 0.470 42 N N -0.560 117.880 118.700 -0.433 0.000 2.598 42 N HA 0.587 5.327 4.740 0.000 0.000 0.263 42 N C -1.719 173.531 175.510 -0.434 0.000 1.254 42 N CA -0.860 51.865 53.050 -0.541 0.000 0.863 42 N CB 2.044 39.864 38.487 -1.110 0.000 1.586 42 N HN 0.590 nan 8.380 nan 0.000 0.491 43 T N 0.486 114.864 114.554 -0.294 0.000 2.886 43 T HA 0.657 5.007 4.350 0.000 0.000 0.292 43 T C -0.839 173.751 174.700 -0.182 0.000 1.012 43 T CA -0.643 61.309 62.100 -0.247 0.000 0.982 43 T CB 1.223 69.978 68.868 -0.189 0.000 1.018 43 T HN 0.757 nan 8.240 nan 0.000 0.451 44 V N 0.342 120.166 119.914 -0.149 0.000 2.823 44 V HA 0.888 5.008 4.120 0.000 0.000 0.312 44 V C -0.473 175.562 176.094 -0.099 0.000 1.072 44 V CA -0.732 61.505 62.300 -0.105 0.000 0.937 44 V CB 2.050 33.836 31.823 -0.062 0.000 1.013 44 V HN 0.798 nan 8.190 nan 0.000 0.430 45 T N 6.240 120.736 114.554 -0.097 0.000 2.779 45 T HA 0.700 5.050 4.350 0.000 0.000 0.280 45 T C -0.691 173.929 174.700 -0.132 0.000 0.987 45 T CA -0.382 61.656 62.100 -0.103 0.000 0.966 45 T CB 1.053 69.879 68.868 -0.071 0.000 0.933 45 T HN 0.551 nan 8.240 nan 0.000 0.442 46 L N 3.085 124.205 121.223 -0.170 0.000 2.331 46 L HA 0.628 4.968 4.340 0.000 0.000 0.275 46 L C 0.357 177.175 176.870 -0.087 0.000 1.022 46 L CA -0.673 54.069 54.840 -0.164 0.000 0.812 46 L CB 1.291 43.207 42.059 -0.239 0.000 1.257 46 L HN 0.704 nan 8.230 nan 0.000 0.435 47 E N 0.962 121.154 120.200 -0.013 0.000 2.246 47 E HA 0.408 4.758 4.350 0.000 0.000 0.266 47 E C -1.140 175.517 176.600 0.095 0.000 0.880 47 E CA -0.722 55.688 56.400 0.017 0.000 0.762 47 E CB 2.851 32.554 29.700 0.005 0.000 1.180 47 E HN 0.213 nan 8.360 nan 0.000 0.416 48 V N 2.953 122.945 119.914 0.130 0.000 2.479 48 V HA 0.000 4.120 4.120 0.000 0.000 0.281 48 V C 1.281 177.446 176.094 0.119 0.000 1.031 48 V CA 0.748 63.149 62.300 0.168 0.000 1.038 48 V CB 0.635 32.564 31.823 0.175 0.000 0.981 48 V HN 0.956 nan 8.190 nan 0.000 0.478 49 T N 1.392 116.022 114.554 0.127 0.000 2.990 49 T HA 0.311 4.661 4.350 0.000 0.000 0.250 49 T C 0.439 175.209 174.700 0.117 0.000 1.041 49 T CA -0.023 62.142 62.100 0.108 0.000 1.010 49 T CB 0.345 69.278 68.868 0.109 0.000 1.003 49 T HN 0.484 nan 8.240 nan 0.000 0.499 50 K N -0.333 120.149 120.400 0.137 0.000 2.527 50 K HA 0.532 4.852 4.320 0.000 0.000 0.260 50 K C 0.226 176.941 176.600 0.192 0.000 0.937 50 K CA -0.273 56.106 56.287 0.152 0.000 0.826 50 K CB 1.909 34.509 32.500 0.167 0.000 1.359 50 K HN 0.133 nan 8.250 nan 0.000 0.434 51 G N 0.811 109.734 108.800 0.204 0.000 2.160 51 G HA2 -0.212 3.748 3.960 0.000 0.000 0.251 51 G HA3 -0.212 3.748 3.960 0.000 0.000 0.251 51 G C 0.191 175.302 174.900 0.352 0.000 1.008 51 G CA 0.127 45.410 45.100 0.304 0.000 0.724 51 G HN 0.802 nan 8.290 nan 0.000 0.514 52 G N -0.269 108.641 108.800 0.183 0.000 2.471 52 G HA2 0.799 4.760 3.960 0.000 0.000 0.332 52 G HA3 0.799 4.760 3.960 0.000 0.000 0.332 52 G C -1.492 173.439 174.900 0.051 0.000 1.176 52 G CA -0.721 44.426 45.100 0.078 0.000 0.949 52 G HN 0.292 nan 8.290 nan 0.000 0.488 53 P HA 0.175 nan 4.420 nan 0.000 0.269 53 P C -0.088 177.102 177.300 -0.182 0.000 1.209 53 P CA -0.234 62.821 63.100 -0.074 0.000 0.776 53 P CB 0.993 32.648 31.700 -0.075 0.000 0.876 54 L N 4.225 125.241 121.223 -0.344 0.000 2.453 54 L HA 0.128 4.468 4.340 0.000 0.000 0.272 54 L C -1.320 175.125 176.870 -0.708 0.000 1.182 54 L CA -1.396 53.017 54.840 -0.712 0.000 0.858 54 L CB -0.069 41.187 42.059 -1.338 0.000 1.120 54 L HN 0.318 nan 8.230 nan 0.000 0.474 55 P HA 0.159 nan 4.420 nan 0.000 0.236 55 P C -1.018 176.124 177.300 -0.263 0.000 1.709 55 P CA 0.063 62.947 63.100 -0.360 0.000 0.942 55 P CB -0.410 31.126 31.700 -0.273 0.000 1.615 56 F N -3.930 115.672 119.950 -0.579 0.000 2.741 56 F HA 0.674 5.201 4.527 0.000 0.000 0.311 56 F C -0.197 175.244 175.800 -0.599 0.000 1.149 56 F CA -1.740 55.832 58.000 -0.712 0.000 0.930 56 F CB 0.213 38.329 39.000 -1.473 0.000 1.312 56 F HN -0.125 nan 8.300 nan 0.000 0.450 57 G N 1.654 110.244 108.800 -0.351 0.000 2.398 57 G HA2 0.069 4.030 3.960 0.000 0.000 0.246 57 G HA3 0.069 4.030 3.960 0.000 0.000 0.246 57 G C 0.316 174.990 174.900 -0.377 0.000 1.289 57 G CA -0.270 44.609 45.100 -0.368 0.000 0.869 57 G HN 0.992 nan 8.290 nan 0.000 0.543 58 W N 2.431 123.271 121.300 -0.767 0.000 2.321 58 W HA -0.215 4.445 4.660 0.000 0.000 0.306 58 W C 1.829 178.165 176.519 -0.306 0.000 1.217 58 W CA 1.765 58.739 57.345 -0.619 0.000 1.257 58 W CB -0.153 28.851 29.460 -0.761 0.000 1.145 58 W HN 0.913 nan 8.180 nan 0.000 0.509 59 H N 0.483 119.582 119.070 0.047 0.000 2.422 59 H HA -0.185 4.371 4.556 0.000 0.000 0.298 59 H C 2.175 177.682 175.328 0.298 0.000 1.098 59 H CA 2.540 58.700 56.048 0.187 0.000 1.315 59 H CB -0.762 28.986 29.762 -0.023 0.000 1.382 59 H HN 0.333 nan 8.280 nan 0.000 0.523 60 I N -1.086 119.613 120.570 0.216 0.000 2.530 60 I HA -0.192 3.979 4.170 0.000 0.000 0.257 60 I C 1.461 177.707 176.117 0.214 0.000 1.179 60 I CA 1.440 62.975 61.300 0.392 0.000 1.440 60 I CB -0.381 37.751 38.000 0.221 0.000 1.087 60 I HN 0.153 nan 8.210 nan 0.000 0.440 61 L N 0.129 121.246 121.223 -0.176 0.000 2.313 61 L HA -0.077 4.263 4.340 0.000 0.000 0.214 61 L C 2.684 179.333 176.870 -0.368 0.000 1.119 61 L CA 0.465 54.990 54.840 -0.524 0.000 0.809 61 L CB -0.624 40.878 42.059 -0.929 0.000 0.933 61 L HN 0.450 nan 8.230 nan 0.000 0.449 62 C N 0.740 120.097 119.300 0.094 0.000 2.413 62 C HA -0.099 4.361 4.460 0.000 0.000 0.277 62 C C 0.267 175.325 174.990 0.114 0.000 1.228 62 C CA 0.712 59.929 59.018 0.332 0.000 1.731 62 C CB -1.737 26.316 27.740 0.522 0.000 2.042 62 C HN 0.371 nan 8.230 nan 0.000 0.468 63 P HA -0.087 nan 4.420 nan 0.000 0.225 63 P C 1.399 178.658 177.300 -0.068 0.000 1.148 63 P CA 1.241 64.242 63.100 -0.165 0.000 0.779 63 P CB -0.263 31.224 31.700 -0.355 0.000 0.780 64 Q N -0.833 118.919 119.800 -0.081 0.000 2.123 64 Q HA -0.005 4.335 4.340 0.000 0.000 0.199 64 Q C 1.157 177.216 176.000 0.098 0.000 0.966 64 Q CA 0.859 56.692 55.803 0.051 0.000 0.845 64 Q CB -1.015 27.661 28.738 -0.103 0.000 0.907 64 Q HN 0.343 nan 8.270 nan 0.000 0.439 70 K N 1.725 122.226 120.400 0.168 0.000 2.591 70 K HA 0.228 4.548 4.320 0.000 0.000 0.197 70 K C 1.332 177.909 176.600 -0.038 0.000 1.026 70 K CA 0.474 56.775 56.287 0.023 0.000 1.127 70 K CB -0.198 32.222 32.500 -0.133 0.000 0.871 70 K HN 0.566 nan 8.250 nan 0.000 0.507 71 A N 0.307 123.085 122.820 -0.069 0.000 2.015 71 A HA -0.050 4.270 4.320 0.000 0.000 0.219 71 A C 0.933 178.354 177.584 -0.271 0.000 1.163 71 A CA 0.627 52.529 52.037 -0.224 0.000 0.646 71 A CB -0.471 18.282 19.000 -0.410 0.000 0.806 71 A HN 0.251 nan 8.150 nan 0.000 0.448 72 F N 0.603 120.538 119.950 -0.024 0.000 2.733 72 F HA 0.348 4.875 4.527 0.000 0.000 0.344 72 F C -0.258 175.559 175.800 0.028 0.000 1.179 72 F CA -0.053 57.959 58.000 0.020 0.000 1.316 72 F CB 0.208 39.217 39.000 0.015 0.000 1.577 72 F HN -0.166 nan 8.300 nan 0.000 0.591 73 V N -0.057 119.960 119.914 0.172 0.000 2.531 73 V HA 0.147 4.268 4.120 0.000 0.000 0.301 73 V C -0.328 175.881 176.094 0.191 0.000 1.034 73 V CA -1.151 61.234 62.300 0.141 0.000 0.865 73 V CB 1.490 33.368 31.823 0.091 0.000 0.995 73 V HN 0.279 nan 8.190 nan 0.000 0.424 74 H N 4.037 123.142 119.070 0.057 0.000 2.975 74 H HA 0.284 4.841 4.556 0.000 0.000 0.303 74 H C -0.546 174.763 175.328 -0.033 0.000 1.023 74 H CA 0.554 56.631 56.048 0.049 0.000 1.473 74 H CB 0.158 29.928 29.762 0.013 0.000 1.498 74 H HN 0.704 nan 8.280 nan 0.000 0.549 75 H N 6.367 125.047 119.070 -0.650 0.000 2.481 75 H HA 0.270 4.826 4.556 0.000 0.000 0.333 75 H C -1.969 172.988 175.328 -0.618 0.000 1.066 75 H CA -2.003 53.745 56.048 -0.500 0.000 1.209 75 H CB 1.060 30.623 29.762 -0.332 0.000 1.445 75 H HN 0.670 nan 8.280 nan 0.000 0.488 76 P HA -0.001 nan 4.420 nan 0.000 0.273 76 P C 0.138 177.393 177.300 -0.076 0.000 1.250 76 P CA -0.328 62.705 63.100 -0.112 0.000 0.793 76 P CB 1.302 32.980 31.700 -0.038 0.000 1.011 77 D N 0.051 120.440 120.400 -0.018 0.000 2.263 77 D HA -0.119 4.521 4.640 0.000 0.000 0.208 77 D C 1.136 177.447 176.300 0.017 0.000 0.971 77 D CA 1.182 55.181 54.000 -0.001 0.000 0.867 77 D CB -0.448 40.366 40.800 0.024 0.000 0.929 77 D HN 0.486 nan 8.370 nan 0.000 0.492 78 N N 0.425 119.143 118.700 0.029 0.000 2.276 78 N HA 0.013 4.754 4.740 0.000 0.000 0.212 78 N C -0.240 175.303 175.510 0.056 0.000 1.127 78 N CA -0.041 53.054 53.050 0.076 0.000 0.834 78 N CB -0.002 38.569 38.487 0.139 0.000 1.014 78 N HN 0.117 nan 8.380 nan 0.000 0.491 79 I N 0.975 121.519 120.570 -0.043 0.000 2.439 79 I HA 0.117 4.287 4.170 0.000 0.000 0.285 79 I C -0.050 176.044 176.117 -0.039 0.000 1.021 79 I CA -0.883 60.350 61.300 -0.111 0.000 1.091 79 I CB 1.433 39.233 38.000 -0.333 0.000 1.242 79 I HN 0.140 nan 8.210 nan 0.000 0.439 80 H N 6.197 125.207 119.070 -0.101 0.000 2.964 80 H HA -0.017 4.539 4.556 0.000 0.000 0.328 80 H C -0.745 174.479 175.328 -0.172 0.000 1.030 80 H CA 0.572 56.562 56.048 -0.097 0.000 1.445 80 H CB 1.018 30.753 29.762 -0.045 0.000 1.449 80 H HN 0.518 nan 8.280 nan 0.000 0.581 81 D N 5.405 125.360 120.400 -0.742 0.000 2.524 81 D HA -0.063 4.578 4.640 0.000 0.000 0.222 81 D C 0.838 176.752 176.300 -0.643 0.000 1.142 81 D CA -0.275 53.239 54.000 -0.809 0.000 0.973 81 D CB -0.383 39.937 40.800 -0.801 0.000 1.025 81 D HN 0.609 nan 8.370 nan 0.000 0.519 82 Y N 3.107 123.098 120.300 -0.515 0.000 2.165 82 Y HA -0.215 4.336 4.550 0.000 0.000 0.286 82 Y C 1.560 177.265 175.900 -0.326 0.000 1.155 82 Y CA 1.719 59.646 58.100 -0.287 0.000 1.164 82 Y CB 0.093 38.470 38.460 -0.138 0.000 0.978 82 Y HN 0.367 nan 8.280 nan 0.000 0.513 83 L N -0.309 120.693 121.223 -0.367 0.000 2.095 83 L HA -0.148 4.193 4.340 0.000 0.000 0.204 83 L C 2.463 179.192 176.870 -0.236 0.000 1.080 83 L CA 1.258 55.785 54.840 -0.522 0.000 0.759 83 L CB -0.483 41.226 42.059 -0.583 0.000 0.914 83 L HN 0.083 nan 8.230 nan 0.000 0.439 84 K N 0.369 120.654 120.400 -0.191 0.000 2.057 84 K HA -0.111 4.210 4.320 0.000 0.000 0.207 84 K C 2.012 178.627 176.600 0.025 0.000 1.049 84 K CA 1.121 57.405 56.287 -0.004 0.000 0.931 84 K CB -0.132 32.281 32.500 -0.145 0.000 0.714 84 K HN 0.256 nan 8.250 nan 0.000 0.440 85 L N 1.312 122.433 121.223 -0.171 0.000 2.456 85 L HA -0.113 4.227 4.340 0.000 0.000 0.224 85 L C 2.323 179.090 176.870 -0.172 0.000 1.148 85 L CA 0.744 55.494 54.840 -0.150 0.000 0.825 85 L CB -0.437 41.504 42.059 -0.197 0.000 0.937 85 L HN 0.246 nan 8.230 nan 0.000 0.450 86 S N -0.722 114.797 115.700 -0.301 0.000 2.481 86 S HA -0.031 4.439 4.470 0.000 0.000 0.231 86 S C 0.622 174.966 174.600 -0.427 0.000 0.996 86 S CA 0.008 57.950 58.200 -0.430 0.000 0.942 86 S CB -0.377 62.464 63.200 -0.599 0.000 0.768 86 S HN 0.123 nan 8.310 nan 0.000 0.520 87 F N 2.698 122.646 119.950 -0.003 0.000 2.371 87 F HA 0.417 4.945 4.527 0.000 0.000 0.329 87 F C -0.971 174.836 175.800 0.011 0.000 1.107 87 F CA -2.242 55.788 58.000 0.050 0.000 1.137 87 F CB 0.571 39.635 39.000 0.107 0.000 1.214 87 F HN -0.080 nan 8.300 nan 0.000 0.536 88 P HA -0.084 nan 4.420 nan 0.000 0.225 88 P C 0.644 178.061 177.300 0.195 0.000 1.156 88 P CA 1.131 64.385 63.100 0.257 0.000 0.787 88 P CB 0.257 32.038 31.700 0.135 0.000 0.802 89 E N 0.361 120.574 120.200 0.022 0.000 2.051 89 E HA 0.129 4.479 4.350 0.000 0.000 0.192 89 E C 1.453 177.985 176.600 -0.113 0.000 0.991 89 E CA 1.420 57.799 56.400 -0.034 0.000 0.799 89 E CB -0.817 28.842 29.700 -0.067 0.000 0.748 89 E HN 0.364 nan 8.360 nan 0.000 0.449 90 G N -0.813 107.723 108.800 -0.439 0.000 2.526 90 G HA2 -0.025 3.935 3.960 0.000 0.000 0.250 90 G HA3 -0.025 3.935 3.960 0.000 0.000 0.250 90 G C -1.061 173.639 174.900 -0.334 0.000 1.289 90 G CA -0.498 44.179 45.100 -0.705 0.000 0.947 90 G HN 0.418 nan 8.290 nan 0.000 0.517 91 Y N -2.459 117.646 120.300 -0.325 0.000 2.689 91 Y HA 0.828 5.378 4.550 0.000 0.000 0.333 91 Y C 0.006 175.881 175.900 -0.040 0.000 1.208 91 Y CA -0.339 57.664 58.100 -0.161 0.000 1.055 91 Y CB 1.126 39.494 38.460 -0.153 0.000 1.304 91 Y HN 1.529 nan 8.280 nan 0.000 0.455 92 T N -0.333 114.247 114.554 0.042 0.000 2.912 92 T HA 0.688 5.038 4.350 0.000 0.000 0.288 92 T C -1.098 173.712 174.700 0.183 0.000 1.030 92 T CA -0.603 61.442 62.100 -0.092 0.000 1.020 92 T CB 1.726 70.552 68.868 -0.070 0.000 1.056 92 T HN 1.146 nan 8.240 nan 0.000 0.480 93 W N 1.613 122.897 121.300 -0.026 0.000 2.882 93 W HA 0.750 5.410 4.660 0.000 0.000 0.345 93 W C -1.105 175.342 176.519 -0.120 0.000 1.125 93 W CA -1.078 56.232 57.345 -0.058 0.000 1.167 93 W CB 1.298 30.701 29.460 -0.096 0.000 1.431 93 W HN 0.970 nan 8.180 nan 0.000 0.543 94 E N 2.154 122.524 120.200 0.284 0.000 2.275 94 E HA 0.615 4.966 4.350 0.000 0.000 0.270 94 E C -1.693 175.002 176.600 0.158 0.000 0.882 94 E CA -1.042 55.468 56.400 0.183 0.000 0.758 94 E CB 3.198 32.925 29.700 0.044 0.000 1.195 94 E HN 0.592 nan 8.360 nan 0.000 0.419 95 R N 1.728 122.347 120.500 0.198 0.000 2.621 95 R HA 0.386 4.727 4.340 0.000 0.000 0.284 95 R C -1.348 174.976 176.300 0.039 0.000 0.998 95 R CA -0.419 55.723 56.100 0.070 0.000 0.895 95 R CB 2.051 32.396 30.300 0.074 0.000 1.195 95 R HN 0.769 nan 8.270 nan 0.000 0.450 96 S N 4.428 120.125 115.700 -0.005 0.000 2.501 96 S HA 0.603 5.074 4.470 0.000 0.000 0.301 96 S C -0.210 174.372 174.600 -0.031 0.000 1.096 96 S CA -0.944 57.241 58.200 -0.024 0.000 1.063 96 S CB 1.558 64.775 63.200 0.029 0.000 1.042 96 S HN 0.568 nan 8.310 nan 0.000 0.494 97 M N 3.088 122.639 119.600 -0.082 0.000 2.093 97 M HA 0.319 4.799 4.480 0.000 0.000 0.297 97 M C -1.610 174.534 176.300 -0.260 0.000 0.938 97 M CA -0.368 54.845 55.300 -0.146 0.000 0.920 97 M CB 1.399 33.953 32.600 -0.077 0.000 1.517 97 M HN 0.757 nan 8.290 nan 0.000 0.427 98 H N 2.413 121.339 119.070 -0.240 0.000 2.556 98 H HA 0.508 5.065 4.556 0.000 0.000 0.310 98 H C -1.145 174.015 175.328 -0.281 0.000 1.057 98 H CA 0.173 56.128 56.048 -0.156 0.000 1.264 98 H CB 0.795 30.502 29.762 -0.093 0.000 1.404 98 H HN 0.428 nan 8.280 nan 0.000 0.462 99 F N 0.925 120.853 119.950 -0.036 0.000 2.399 99 F HA 0.124 4.651 4.527 0.000 0.000 0.328 99 F C 1.857 177.601 175.800 -0.093 0.000 1.084 99 F CA -0.598 57.312 58.000 -0.149 0.000 1.053 99 F CB 1.137 40.020 39.000 -0.196 0.000 1.209 99 F HN 0.656 nan 8.300 nan 0.000 0.502 100 E N -0.291 119.941 120.200 0.055 0.000 2.265 100 E HA -0.217 4.133 4.350 0.000 0.000 0.196 100 E C 0.413 177.105 176.600 0.152 0.000 0.996 100 E CA 1.554 58.010 56.400 0.093 0.000 0.832 100 E CB -0.413 29.340 29.700 0.088 0.000 0.756 100 E HN 0.674 nan 8.360 nan 0.000 0.491 101 D N -0.654 119.890 120.400 0.239 0.000 2.368 101 D HA 0.148 4.789 4.640 0.000 0.000 0.218 101 D C 1.255 177.599 176.300 0.074 0.000 1.112 101 D CA 0.291 54.400 54.000 0.182 0.000 0.834 101 D CB 0.572 41.519 40.800 0.244 0.000 0.953 101 D HN 0.321 nan 8.370 nan 0.000 0.505 102 G N -0.568 108.257 108.800 0.042 0.000 2.213 102 G HA2 -0.178 3.782 3.960 0.000 0.000 0.236 102 G HA3 -0.178 3.782 3.960 0.000 0.000 0.236 102 G C 0.753 175.533 174.900 -0.200 0.000 0.991 102 G CA -0.126 44.951 45.100 -0.039 0.000 0.629 102 G HN 0.780 nan 8.290 nan 0.000 0.517 103 G N -0.002 108.565 108.800 -0.389 0.000 2.321 103 G HA2 0.521 4.481 3.960 0.000 0.000 0.237 103 G HA3 0.521 4.481 3.960 0.000 0.000 0.237 103 G C -0.349 174.213 174.900 -0.563 0.000 1.282 103 G CA 0.839 45.228 45.100 -1.186 0.000 0.886 103 G HN 1.347 nan 8.290 nan 0.000 0.528 104 L N 2.742 123.634 121.223 -0.552 0.000 2.436 104 L HA 0.646 4.987 4.340 0.000 0.000 0.268 104 L C -0.641 176.225 176.870 -0.008 0.000 0.974 104 L CA -0.759 53.954 54.840 -0.212 0.000 0.826 104 L CB 1.768 43.636 42.059 -0.318 0.000 1.291 104 L HN 0.524 nan 8.230 nan 0.000 0.406 105 C N 2.981 122.342 119.300 0.102 0.000 2.456 105 C HA 0.761 5.221 4.460 0.000 0.000 0.325 105 C C -0.420 174.503 174.990 -0.112 0.000 1.217 105 C CA -0.709 58.311 59.018 0.003 0.000 1.687 105 C CB 0.836 28.733 27.740 0.262 0.000 2.270 105 C HN 0.897 nan 8.230 nan 0.000 0.499 106 C N 3.521 122.691 119.300 -0.217 0.000 2.397 106 C HA 0.762 5.222 4.460 0.000 0.000 0.325 106 C C -0.632 174.284 174.990 -0.124 0.000 1.201 106 C CA -0.329 58.610 59.018 -0.132 0.000 1.377 106 C CB -0.589 27.074 27.740 -0.129 0.000 2.038 106 C HN 0.748 nan 8.230 nan 0.000 0.457 107 I N 3.257 123.845 120.570 0.029 0.000 2.647 107 I HA 0.688 4.858 4.170 0.000 0.000 0.295 107 I C 0.255 176.422 176.117 0.084 0.000 1.078 107 I CA -0.122 61.251 61.300 0.121 0.000 1.048 107 I CB 2.328 40.552 38.000 0.373 0.000 1.239 107 I HN 0.653 nan 8.210 nan 0.000 0.421 108 T N 0.629 115.098 114.554 -0.142 0.000 2.907 108 T HA 0.699 5.049 4.350 0.000 0.000 0.292 108 T C -0.883 173.349 174.700 -0.780 0.000 1.043 108 T CA -0.794 61.076 62.100 -0.384 0.000 1.003 108 T CB 2.007 70.746 68.868 -0.216 0.000 1.084 108 T HN 0.480 nan 8.240 nan 0.000 0.483 109 N N 0.991 118.953 118.700 -1.230 0.000 2.310 109 N HA 0.331 5.071 4.740 0.000 0.000 0.292 109 N C -2.179 172.886 175.510 -0.742 0.000 1.049 109 N CA -0.481 51.899 53.050 -1.117 0.000 0.849 109 N CB 2.340 39.736 38.487 -1.818 0.000 1.532 109 N HN 0.810 nan 8.380 nan 0.000 0.479 110 D N 3.880 124.043 120.400 -0.395 0.000 2.392 110 D HA 0.340 4.980 4.640 0.000 0.000 0.228 110 D C -0.430 175.768 176.300 -0.170 0.000 1.074 110 D CA -0.258 53.588 54.000 -0.257 0.000 0.838 110 D CB 0.664 41.388 40.800 -0.128 0.000 1.067 110 D HN 0.511 nan 8.370 nan 0.000 0.511 111 I N 2.972 123.392 120.570 -0.250 0.000 2.321 111 I HA 0.187 4.357 4.170 0.000 0.000 0.291 111 I C 0.690 176.935 176.117 0.213 0.000 0.998 111 I CA -0.466 60.818 61.300 -0.027 0.000 1.227 111 I CB 1.454 39.309 38.000 -0.242 0.000 1.368 111 I HN 0.289 nan 8.210 nan 0.000 0.466 112 S N 6.768 122.708 115.700 0.401 0.000 2.715 112 S HA 0.843 5.313 4.470 0.000 0.000 0.307 112 S C -0.972 173.980 174.600 0.587 0.000 1.119 112 S CA -0.840 57.615 58.200 0.426 0.000 0.937 112 S CB 2.490 65.835 63.200 0.241 0.000 1.150 112 S HN 0.452 nan 8.310 nan 0.000 0.521 113 L N 0.698 122.197 121.223 0.461 0.000 2.438 113 L HA 0.771 5.111 4.340 0.000 0.000 0.270 113 L C -1.286 175.706 176.870 0.203 0.000 0.972 113 L CA 0.186 55.200 54.840 0.290 0.000 0.831 113 L CB 2.039 44.187 42.059 0.149 0.000 1.273 113 L HN 0.944 nan 8.230 nan 0.000 0.405 114 T N 4.078 118.762 114.554 0.216 0.000 2.928 114 T HA 0.700 5.051 4.350 0.000 0.000 0.296 114 T C 0.304 175.063 174.700 0.098 0.000 1.000 114 T CA 0.059 62.238 62.100 0.132 0.000 0.989 114 T CB 1.423 70.339 68.868 0.080 0.000 1.005 114 T HN 1.230 nan 8.240 nan 0.000 0.442 115 G N 4.103 112.920 108.800 0.029 0.000 2.565 115 G HA2 -0.322 3.638 3.960 0.000 0.000 0.295 115 G HA3 -0.322 3.638 3.960 0.000 0.000 0.295 115 G C 0.485 175.341 174.900 -0.074 0.000 1.165 115 G CA 0.616 45.711 45.100 -0.008 0.000 0.977 115 G HN 0.724 nan 8.290 nan 0.000 0.546 116 N N -0.191 118.451 118.700 -0.097 0.000 2.328 116 N HA 0.394 5.134 4.740 0.000 0.000 0.247 116 N C -0.681 174.675 175.510 -0.257 0.000 1.165 116 N CA 0.561 53.502 53.050 -0.182 0.000 0.873 116 N CB 0.168 38.588 38.487 -0.112 0.000 1.125 116 N HN 0.795 nan 8.380 nan 0.000 0.513 117 C N 0.871 120.028 119.300 -0.238 0.000 2.364 117 C HA 0.545 5.006 4.460 0.000 0.000 0.324 117 C C -0.621 174.162 174.990 -0.346 0.000 1.234 117 C CA -1.014 57.823 59.018 -0.302 0.000 1.417 117 C CB -1.233 26.351 27.740 -0.261 0.000 2.101 117 C HN 0.200 nan 8.230 nan 0.000 0.466 118 F N 4.541 124.401 119.950 -0.150 0.000 2.471 118 F HA 0.381 4.908 4.527 0.000 0.000 0.353 118 F C 0.135 175.779 175.800 -0.261 0.000 1.113 118 F CA 0.368 58.354 58.000 -0.024 0.000 1.262 118 F CB 0.321 39.440 39.000 0.199 0.000 1.146 118 F HN 0.525 nan 8.300 nan 0.000 0.578 119 Y N 2.254 122.766 120.300 0.354 0.000 2.341 119 Y HA 0.430 4.980 4.550 0.000 0.000 0.338 119 Y C -0.890 175.256 175.900 0.411 0.000 0.965 119 Y CA -0.985 57.254 58.100 0.232 0.000 1.108 119 Y CB 0.961 39.510 38.460 0.149 0.000 1.180 119 Y HN 0.298 nan 8.280 nan 0.000 0.458 120 Y N 1.644 122.088 120.300 0.240 0.000 2.335 120 Y HA 0.310 4.860 4.550 0.000 0.000 0.338 120 Y C -0.273 175.716 175.900 0.149 0.000 0.977 120 Y CA -2.260 55.927 58.100 0.146 0.000 1.114 120 Y CB 1.371 39.915 38.460 0.140 0.000 1.182 120 Y HN 0.504 nan 8.280 nan 0.000 0.463 121 D N 3.983 124.513 120.400 0.216 0.000 2.462 121 D HA 0.395 5.035 4.640 0.000 0.000 0.249 121 D C -0.871 175.453 176.300 0.039 0.000 1.117 121 D CA -0.135 53.967 54.000 0.170 0.000 0.900 121 D CB 0.143 41.006 40.800 0.104 0.000 1.039 121 D HN 0.441 nan 8.370 nan 0.000 0.516 122 I N 3.190 123.795 120.570 0.059 0.000 2.359 122 I HA 0.315 4.485 4.170 0.000 0.000 0.294 122 I C 0.264 176.350 176.117 -0.052 0.000 0.987 122 I CA -0.790 60.470 61.300 -0.066 0.000 1.225 122 I CB 1.311 39.306 38.000 -0.008 0.000 1.366 122 I HN -0.124 nan 8.210 nan 0.000 0.466 123 K N 6.638 126.995 120.400 -0.072 0.000 2.413 123 K HA 0.463 4.783 4.320 0.000 0.000 0.257 123 K C -1.254 175.365 176.600 0.033 0.000 0.946 123 K CA -0.561 55.710 56.287 -0.027 0.000 0.823 123 K CB 2.448 34.926 32.500 -0.036 0.000 1.109 123 K HN 0.433 nan 8.250 nan 0.000 0.427 124 F N 1.183 121.059 119.950 -0.123 0.000 2.507 124 F HA 0.415 4.942 4.527 0.000 0.000 0.325 124 F C -0.701 175.078 175.800 -0.035 0.000 1.116 124 F CA -0.287 57.674 58.000 -0.065 0.000 0.930 124 F CB 1.872 40.835 39.000 -0.061 0.000 1.146 124 F HN 0.304 nan 8.300 nan 0.000 0.447 125 T N 4.579 118.723 114.554 -0.682 0.000 2.840 125 T HA 0.592 4.942 4.350 0.000 0.000 0.287 125 T C -0.275 173.950 174.700 -0.790 0.000 0.991 125 T CA -0.720 61.076 62.100 -0.507 0.000 0.964 125 T CB 1.295 70.015 68.868 -0.246 0.000 0.954 125 T HN 0.884 nan 8.240 nan 0.000 0.438 126 G N 2.820 111.301 108.800 -0.531 0.000 2.416 126 G HA2 0.715 4.675 3.960 0.000 0.000 0.324 126 G HA3 0.715 4.675 3.960 0.000 0.000 0.324 126 G C -1.011 173.770 174.900 -0.198 0.000 1.194 126 G CA -0.753 44.210 45.100 -0.229 0.000 0.922 126 G HN 0.741 nan 8.290 nan 0.000 0.467 127 L N -0.057 121.140 121.223 -0.043 0.000 2.469 127 L HA 0.798 5.138 4.340 0.000 0.000 0.256 127 L C 0.137 176.893 176.870 -0.190 0.000 1.006 127 L CA -1.169 53.591 54.840 -0.133 0.000 0.832 127 L CB 1.856 43.836 42.059 -0.132 0.000 1.421 127 L HN 0.496 nan 8.230 nan 0.000 0.410 128 N N -0.507 118.096 118.700 -0.161 0.000 2.741 128 N HA -0.238 4.502 4.740 0.000 0.000 0.250 128 N C -1.046 174.321 175.510 -0.238 0.000 1.115 128 N CA 0.911 53.857 53.050 -0.173 0.000 0.724 128 N CB -1.310 37.073 38.487 -0.173 0.000 1.090 128 N HN 0.623 nan 8.380 nan 0.000 0.558 129 F N 0.808 120.646 119.950 -0.188 0.000 2.467 129 F HA 0.335 4.863 4.527 0.000 0.000 0.362 129 F C -1.313 174.463 175.800 -0.041 0.000 1.090 129 F CA -1.576 56.363 58.000 -0.102 0.000 1.202 129 F CB 0.499 39.429 39.000 -0.117 0.000 1.113 129 F HN -0.011 nan 8.300 nan 0.000 0.541 130 P HA 0.071 nan 4.420 nan 0.000 0.271 130 P C -1.970 175.390 177.300 0.101 0.000 1.218 130 P CA -1.281 61.868 63.100 0.081 0.000 0.780 130 P CB 0.280 32.014 31.700 0.056 0.000 0.901 131 P HA -0.078 nan 4.420 nan 0.000 0.223 131 P C 0.313 177.638 177.300 0.042 0.000 1.151 131 P CA 1.393 64.534 63.100 0.069 0.000 0.787 131 P CB 0.076 31.807 31.700 0.052 0.000 0.788 132 N N -0.588 118.129 118.700 0.028 0.000 2.230 132 N HA 0.141 4.882 4.740 0.000 0.000 0.202 132 N C 1.023 176.522 175.510 -0.018 0.000 1.119 132 N CA -0.339 52.713 53.050 0.004 0.000 0.851 132 N CB 0.237 38.727 38.487 0.004 0.000 0.990 132 N HN 0.089 nan 8.380 nan 0.000 0.497 133 G N 1.444 110.238 108.800 -0.010 0.000 2.606 133 G HA2 0.088 4.049 3.960 0.000 0.000 0.252 133 G HA3 0.088 4.049 3.960 0.000 0.000 0.252 133 G C -1.314 173.490 174.900 -0.159 0.000 1.206 133 G CA -0.914 44.141 45.100 -0.076 0.000 0.861 133 G HN -0.047 nan 8.290 nan 0.000 0.561 134 P HA -0.099 nan 4.420 nan 0.000 0.220 134 P C 1.867 179.001 177.300 -0.277 0.000 1.148 134 P CA 0.526 63.422 63.100 -0.340 0.000 0.803 134 P CB 0.159 31.541 31.700 -0.530 0.000 0.782 135 V N 0.207 119.963 119.914 -0.264 0.000 2.255 135 V HA -0.167 3.953 4.120 0.000 0.000 0.243 135 V C 2.799 178.805 176.094 -0.147 0.000 1.038 135 V CA 1.642 63.823 62.300 -0.197 0.000 1.008 135 V CB -1.239 30.445 31.823 -0.232 0.000 0.645 135 V HN -0.072 nan 8.190 nan 0.000 0.449 136 V N -0.299 119.598 119.914 -0.027 0.000 2.343 136 V HA -0.236 3.884 4.120 0.000 0.000 0.247 136 V C 2.379 178.439 176.094 -0.057 0.000 1.051 136 V CA 1.647 63.955 62.300 0.013 0.000 1.036 136 V CB -0.672 31.225 31.823 0.124 0.000 0.654 136 V HN 0.545 nan 8.190 nan 0.000 0.451 137 Q N -0.157 119.600 119.800 -0.071 0.000 2.515 137 Q HA -0.009 4.331 4.340 0.000 0.000 0.212 137 Q C 0.572 176.506 176.000 -0.109 0.000 0.970 137 Q CA 0.123 55.878 55.803 -0.080 0.000 0.941 137 Q CB -0.249 28.445 28.738 -0.073 0.000 0.998 137 Q HN 0.667 nan 8.270 nan 0.000 0.518 138 K N 0.553 120.866 120.400 -0.144 0.000 3.148 138 K HA -0.178 4.142 4.320 0.000 0.000 0.267 138 K C 0.368 176.890 176.600 -0.129 0.000 0.996 138 K CA 0.340 56.525 56.287 -0.169 0.000 0.737 138 K CB -0.529 31.857 32.500 -0.191 0.000 1.308 138 K HN 0.032 nan 8.250 nan 0.000 0.470 139 K N -0.164 120.158 120.400 -0.130 0.000 2.358 139 K HA 0.018 4.338 4.320 0.000 0.000 0.200 139 K C 0.681 177.207 176.600 -0.124 0.000 1.030 139 K CA 0.568 56.786 56.287 -0.115 0.000 1.097 139 K CB 0.744 33.172 32.500 -0.120 0.000 0.862 139 K HN 0.530 nan 8.250 nan 0.000 0.534 140 T N -0.118 114.361 114.554 -0.124 0.000 2.907 140 T HA 0.157 4.507 4.350 0.000 0.000 0.298 140 T C 1.123 175.678 174.700 -0.240 0.000 1.017 140 T CA -0.137 61.866 62.100 -0.161 0.000 1.118 140 T CB 1.256 70.052 68.868 -0.119 0.000 0.948 140 T HN 0.164 nan 8.240 nan 0.000 0.531 141 T N -1.291 113.007 114.554 -0.425 0.000 3.004 141 T HA 0.608 4.958 4.350 0.000 0.000 0.266 141 T C 0.912 175.241 174.700 -0.619 0.000 0.986 141 T CA 0.078 61.932 62.100 -0.409 0.000 0.902 141 T CB 0.140 68.912 68.868 -0.159 0.000 1.118 141 T HN 1.444 nan 8.240 nan 0.000 0.522 142 G N -0.091 108.237 108.800 -0.786 0.000 2.356 142 G HA2 0.371 4.331 3.960 0.000 0.000 0.288 142 G HA3 0.371 4.331 3.960 0.000 0.000 0.288 142 G C -2.290 172.460 174.900 -0.249 0.000 1.302 142 G CA -1.210 43.654 45.100 -0.392 0.000 0.887 142 G HN 0.223 nan 8.290 nan 0.000 0.521 143 W N 0.877 122.214 121.300 0.062 0.000 2.606 143 W HA 0.651 5.311 4.660 0.000 0.000 0.332 143 W C 0.439 177.065 176.519 0.178 0.000 1.052 143 W CA -0.609 56.794 57.345 0.097 0.000 1.223 143 W CB 1.486 30.995 29.460 0.081 0.000 1.383 143 W HN 0.405 nan 8.180 nan 0.000 0.524 144 E N 2.223 122.718 120.200 0.492 0.000 2.409 144 E HA 0.113 4.464 4.350 0.000 0.000 0.257 144 E C -2.001 174.853 176.600 0.423 0.000 1.150 144 E CA -1.326 55.315 56.400 0.401 0.000 0.942 144 E CB -0.200 29.710 29.700 0.351 0.000 0.979 144 E HN -0.026 nan 8.360 nan 0.000 0.447 145 P HA -0.020 nan 4.420 nan 0.000 0.270 145 P C -0.615 176.700 177.300 0.025 0.000 1.223 145 P CA 0.207 63.389 63.100 0.137 0.000 0.785 145 P CB 0.601 32.350 31.700 0.082 0.000 0.923 146 S N -0.665 114.958 115.700 -0.128 0.000 2.627 146 S HA 0.739 5.209 4.470 0.000 0.000 0.283 146 S C -1.055 173.423 174.600 -0.204 0.000 1.127 146 S CA -0.606 57.390 58.200 -0.340 0.000 0.863 146 S CB 1.307 63.937 63.200 -0.951 0.000 1.121 146 S HN 0.241 nan 8.310 nan 0.000 0.479 147 T N 1.429 115.877 114.554 -0.175 0.000 2.890 147 T HA 0.435 4.785 4.350 0.000 0.000 0.295 147 T C -1.068 173.600 174.700 -0.053 0.000 0.993 147 T CA -0.446 61.606 62.100 -0.081 0.000 0.979 147 T CB 1.215 70.047 68.868 -0.060 0.000 0.967 147 T HN 0.738 nan 8.240 nan 0.000 0.441 148 E N 2.757 122.917 120.200 -0.067 0.000 2.227 148 E HA 0.316 4.666 4.350 0.000 0.000 0.282 148 E C -0.140 176.379 176.600 -0.135 0.000 1.015 148 E CA -0.903 55.430 56.400 -0.112 0.000 0.823 148 E CB 0.761 30.369 29.700 -0.154 0.000 1.081 148 E HN 0.276 nan 8.360 nan 0.000 0.396 149 R N 5.122 125.491 120.500 -0.218 0.000 2.254 149 R HA 0.319 4.659 4.340 0.000 0.000 0.318 149 R C -1.397 174.561 176.300 -0.570 0.000 1.031 149 R CA -0.408 55.341 56.100 -0.584 0.000 0.905 149 R CB 0.085 30.136 30.300 -0.416 0.000 1.050 149 R HN 0.532 nan 8.270 nan 0.000 0.456 150 L N 5.942 126.665 121.223 -0.832 0.000 2.354 150 L HA 0.575 4.915 4.340 0.000 0.000 0.269 150 L C -0.937 175.617 176.870 -0.528 0.000 1.005 150 L CA -0.965 53.485 54.840 -0.651 0.000 0.819 150 L CB 1.764 43.319 42.059 -0.840 0.000 1.311 150 L HN 0.634 nan 8.230 nan 0.000 0.423 151 Y N 0.975 121.047 120.300 -0.379 0.000 2.581 151 Y HA 0.781 5.331 4.550 0.000 0.000 0.337 151 Y C -3.088 172.755 175.900 -0.095 0.000 1.108 151 Y CA -2.590 55.408 58.100 -0.169 0.000 1.033 151 Y CB 1.379 39.817 38.460 -0.037 0.000 1.318 151 Y HN 0.278 nan 8.280 nan 0.000 0.459 152 P HA 0.454 nan 4.420 nan 0.000 0.282 152 P C -1.307 175.982 177.300 -0.019 0.000 1.249 152 P CA -0.389 62.653 63.100 -0.097 0.000 0.806 152 P CB 2.107 33.790 31.700 -0.028 0.000 0.984 153 R N 1.932 122.376 120.500 -0.093 0.000 2.523 153 R HA 0.286 4.626 4.340 0.000 0.000 0.278 153 R C -0.925 175.357 176.300 -0.030 0.000 1.150 153 R CA -0.062 56.030 56.100 -0.013 0.000 0.987 153 R CB -0.135 30.158 30.300 -0.012 0.000 1.232 153 R HN 0.395 nan 8.270 nan 0.000 0.424 154 D N 3.767 124.169 120.400 0.002 0.000 2.800 154 D HA -0.167 4.474 4.640 0.000 0.000 0.232 154 D C 0.623 176.928 176.300 0.009 0.000 1.137 154 D CA 2.071 56.077 54.000 0.008 0.000 0.718 154 D CB -1.144 39.662 40.800 0.010 0.000 1.084 154 D HN 1.171 nan 8.370 nan 0.000 0.432 155 G N -1.800 107.001 108.800 0.002 0.000 2.168 155 G HA2 -0.227 3.733 3.960 0.000 0.000 0.263 155 G HA3 -0.227 3.733 3.960 0.000 0.000 0.263 155 G C 0.505 175.421 174.900 0.027 0.000 0.977 155 G CA 1.353 46.472 45.100 0.032 0.000 0.659 155 G HN 1.307 nan 8.290 nan 0.000 0.533 156 V N -3.241 116.631 119.914 -0.070 0.000 3.166 156 V HA 0.943 5.063 4.120 0.000 0.000 0.317 156 V C -0.063 175.830 176.094 -0.335 0.000 1.136 156 V CA -1.688 60.533 62.300 -0.131 0.000 1.035 156 V CB 2.157 33.981 31.823 0.002 0.000 1.110 156 V HN 0.521 nan 8.190 nan 0.000 0.450 157 L N 1.599 122.620 121.223 -0.336 0.000 2.346 157 L HA 0.700 5.041 4.340 0.000 0.000 0.276 157 L C -0.621 176.158 176.870 -0.151 0.000 1.006 157 L CA -0.329 54.313 54.840 -0.329 0.000 0.817 157 L CB 1.361 43.181 42.059 -0.398 0.000 1.272 157 L HN 0.679 nan 8.230 nan 0.000 0.421 158 I N 3.419 123.756 120.570 -0.388 0.000 2.406 158 I HA 0.620 4.790 4.170 0.000 0.000 0.290 158 I C 0.261 176.167 176.117 -0.351 0.000 0.999 158 I CA -0.441 60.610 61.300 -0.415 0.000 1.124 158 I CB 1.916 39.467 38.000 -0.749 0.000 1.289 158 I HN 0.683 nan 8.210 nan 0.000 0.441 159 G N 4.456 113.174 108.800 -0.137 0.000 2.513 159 G HA2 0.614 4.575 3.960 0.000 0.000 0.317 159 G HA3 0.614 4.575 3.960 0.000 0.000 0.317 159 G C -1.440 173.381 174.900 -0.131 0.000 1.277 159 G CA -0.360 44.671 45.100 -0.115 0.000 0.955 159 G HN 0.508 nan 8.290 nan 0.000 0.484 160 D N 0.972 121.287 120.400 -0.141 0.000 2.780 160 D HA 0.483 5.123 4.640 0.000 0.000 0.242 160 D C -0.578 175.607 176.300 -0.191 0.000 1.135 160 D CA -0.066 53.839 54.000 -0.159 0.000 0.859 160 D CB 2.794 43.513 40.800 -0.135 0.000 1.530 160 D HN 0.245 nan 8.370 nan 0.000 0.493 161 I N 1.325 121.764 120.570 -0.218 0.000 2.582 161 I HA 0.158 4.328 4.170 0.000 0.000 0.292 161 I C -0.577 175.413 176.117 -0.213 0.000 1.066 161 I CA -0.790 60.400 61.300 -0.184 0.000 1.053 161 I CB 2.380 40.293 38.000 -0.144 0.000 1.241 161 I HN 0.181 nan 8.210 nan 0.000 0.421 162 H N 5.063 124.128 119.070 -0.008 0.000 2.685 162 H HA 0.410 4.966 4.556 0.000 0.000 0.286 162 H C -0.794 174.572 175.328 0.064 0.000 1.102 162 H CA -0.089 55.973 56.048 0.023 0.000 1.254 162 H CB 0.464 30.233 29.762 0.012 0.000 1.397 162 H HN 0.452 nan 8.280 nan 0.000 0.473 163 H N 1.671 120.829 119.070 0.146 0.000 2.824 163 H HA 0.780 5.336 4.556 0.000 0.000 0.345 163 H C -1.074 174.391 175.328 0.227 0.000 1.252 163 H CA -0.902 55.258 56.048 0.186 0.000 1.246 163 H CB 2.145 32.026 29.762 0.198 0.000 1.908 163 H HN 0.679 nan 8.280 nan 0.000 0.601 164 A N 1.820 124.999 122.820 0.598 0.000 2.565 164 A HA 0.433 4.753 4.320 0.000 0.000 0.298 164 A C -1.589 176.116 177.584 0.203 0.000 1.062 164 A CA -0.628 51.596 52.037 0.312 0.000 0.723 164 A CB 0.633 19.785 19.000 0.255 0.000 1.282 164 A HN 0.446 nan 8.150 nan 0.000 0.400 165 L N 1.876 123.046 121.223 -0.087 0.000 2.395 165 L HA 0.536 4.877 4.340 0.000 0.000 0.269 165 L C 1.200 178.065 176.870 -0.008 0.000 1.133 165 L CA -0.235 54.422 54.840 -0.305 0.000 0.812 165 L CB 1.531 43.343 42.059 -0.412 0.000 1.125 165 L HN 0.850 nan 8.230 nan 0.000 0.452 166 T N -0.088 114.419 114.554 -0.077 0.000 2.910 166 T HA 0.568 4.919 4.350 0.000 0.000 0.293 166 T C -0.181 174.427 174.700 -0.154 0.000 1.015 166 T CA -0.741 61.289 62.100 -0.116 0.000 1.094 166 T CB 1.488 70.293 68.868 -0.104 0.000 0.968 166 T HN 0.223 nan 8.240 nan 0.000 0.521 167 V N 2.044 121.867 119.914 -0.152 0.000 2.715 167 V HA 0.384 4.504 4.120 0.000 0.000 0.310 167 V C 0.461 176.487 176.094 -0.115 0.000 1.054 167 V CA -1.116 61.109 62.300 -0.126 0.000 0.928 167 V CB 1.707 33.474 31.823 -0.094 0.000 1.007 167 V HN 1.098 nan 8.190 nan 0.000 0.437 168 E N 2.326 122.468 120.200 -0.097 0.000 2.481 168 E HA 0.233 4.583 4.350 0.000 0.000 0.263 168 E C 1.069 177.632 176.600 -0.063 0.000 0.992 168 E CA 1.116 57.474 56.400 -0.070 0.000 0.938 168 E CB 0.369 30.034 29.700 -0.057 0.000 0.933 168 E HN 1.136 nan 8.360 nan 0.000 0.453 169 G N 2.554 111.323 108.800 -0.050 0.000 2.136 169 G HA2 -0.164 3.796 3.960 0.000 0.000 0.242 169 G HA3 -0.164 3.796 3.960 0.000 0.000 0.242 169 G C 0.535 175.406 174.900 -0.048 0.000 0.989 169 G CA 0.150 45.225 45.100 -0.041 0.000 0.682 169 G HN 1.416 nan 8.290 nan 0.000 0.522 170 G N -1.784 106.974 108.800 -0.070 0.000 2.785 170 G HA2 0.518 4.479 3.960 0.000 0.000 0.685 170 G HA3 0.518 4.479 3.960 0.000 0.000 0.685 170 G C 1.184 176.012 174.900 -0.120 0.000 1.480 170 G CA 0.882 45.925 45.100 -0.096 0.000 0.915 170 G HN 2.743 nan 8.290 nan 0.000 0.576 171 G N -0.060 108.613 108.800 -0.210 0.000 2.497 171 G HA2 0.509 4.469 3.960 0.000 0.000 0.686 171 G HA3 0.509 4.469 3.960 0.000 0.000 0.686 171 G C -0.819 173.860 174.900 -0.369 0.000 1.288 171 G CA 0.342 45.332 45.100 -0.183 0.000 0.899 171 G HN 1.927 nan 8.290 nan 0.000 0.608 172 H N -1.320 117.795 119.070 0.076 0.000 2.747 172 H HA 0.650 5.207 4.556 0.000 0.000 0.371 172 H C -1.208 174.232 175.328 0.186 0.000 1.161 172 H CA -0.523 55.589 56.048 0.107 0.000 1.167 172 H CB 2.090 31.912 29.762 0.099 0.000 1.732 172 H HN 0.699 nan 8.280 nan 0.000 0.544 173 Y N 1.753 122.150 120.300 0.161 0.000 2.447 173 Y HA 0.615 5.165 4.550 0.000 0.000 0.325 173 Y C -0.892 175.132 175.900 0.206 0.000 0.976 173 Y CA -1.271 56.918 58.100 0.148 0.000 1.280 173 Y CB 0.236 38.747 38.460 0.085 0.000 1.104 173 Y HN 0.818 nan 8.280 nan 0.000 0.486 174 A N 4.307 127.143 122.820 0.026 0.000 2.340 174 A HA 0.656 4.976 4.320 0.000 0.000 0.268 174 A C -0.659 176.839 177.584 -0.143 0.000 1.100 174 A CA -0.173 51.864 52.037 -0.000 0.000 0.803 174 A CB 0.284 19.310 19.000 0.044 0.000 1.043 174 A HN 0.913 nan 8.150 nan 0.000 0.488 175 C N 1.509 120.757 119.300 -0.087 0.000 2.888 175 C HA 0.656 5.116 4.460 0.000 0.000 0.308 175 C C -1.433 173.518 174.990 -0.066 0.000 1.213 175 C CA -0.655 58.194 59.018 -0.281 0.000 1.461 175 C CB 1.523 28.883 27.740 -0.635 0.000 1.934 175 C HN 0.937 nan 8.230 nan 0.000 0.474 176 D N 3.805 124.153 120.400 -0.088 0.000 2.329 176 D HA 0.550 5.191 4.640 0.000 0.000 0.232 176 D C -0.662 175.589 176.300 -0.081 0.000 1.088 176 D CA -0.013 53.969 54.000 -0.031 0.000 0.835 176 D CB 0.696 41.504 40.800 0.012 0.000 1.078 176 D HN 0.567 nan 8.370 nan 0.000 0.495 177 I N 3.294 123.799 120.570 -0.110 0.000 2.378 177 I HA 0.301 4.472 4.170 0.000 0.000 0.291 177 I C 0.270 176.315 176.117 -0.121 0.000 0.992 177 I CA -0.844 60.394 61.300 -0.103 0.000 1.154 177 I CB 1.712 39.650 38.000 -0.103 0.000 1.315 177 I HN 0.111 nan 8.210 nan 0.000 0.448 178 K N 4.868 125.213 120.400 -0.091 0.000 2.292 178 K HA 0.625 4.945 4.320 0.000 0.000 0.257 178 K C -1.238 175.269 176.600 -0.156 0.000 0.940 178 K CA -0.327 55.894 56.287 -0.109 0.000 0.811 178 K CB 1.647 34.111 32.500 -0.061 0.000 1.120 178 K HN 0.595 nan 8.250 nan 0.000 0.428 179 T N 2.458 116.870 114.554 -0.237 0.000 2.848 179 T HA 0.340 4.690 4.350 0.000 0.000 0.285 179 T C -0.999 173.433 174.700 -0.445 0.000 0.995 179 T CA -0.661 61.190 62.100 -0.415 0.000 0.970 179 T CB 1.599 70.040 68.868 -0.711 0.000 0.976 179 T HN 0.261 nan 8.240 nan 0.000 0.441 180 V N 3.813 123.511 119.914 -0.360 0.000 2.417 180 V HA 0.445 4.565 4.120 0.000 0.000 0.291 180 V C -1.254 174.722 176.094 -0.197 0.000 1.024 180 V CA -0.901 61.261 62.300 -0.230 0.000 0.861 180 V CB 0.722 32.489 31.823 -0.095 0.000 0.985 180 V HN 0.825 nan 8.190 nan 0.000 0.436 181 Y N 4.083 124.435 120.300 0.088 0.000 2.328 181 Y HA 0.650 5.200 4.550 0.000 0.000 0.337 181 Y C 0.570 176.634 175.900 0.274 0.000 0.966 181 Y CA -0.810 57.440 58.100 0.249 0.000 1.136 181 Y CB 1.340 39.903 38.460 0.171 0.000 1.170 181 Y HN 0.462 nan 8.280 nan 0.000 0.470 182 R N 2.260 123.024 120.500 0.441 0.000 2.388 182 R HA 0.679 5.019 4.340 0.000 0.000 0.314 182 R C -0.470 175.996 176.300 0.276 0.000 0.959 182 R CA -0.928 55.367 56.100 0.326 0.000 0.851 182 R CB 1.524 31.933 30.300 0.180 0.000 1.168 182 R HN 0.789 nan 8.270 nan 0.000 0.472 183 A N 2.724 125.649 122.820 0.174 0.000 2.540 183 A HA -0.001 4.320 4.320 0.000 0.000 0.239 183 A C 0.801 178.377 177.584 -0.013 0.000 1.061 183 A CA 0.154 52.132 52.037 -0.098 0.000 0.758 183 A CB 0.320 19.088 19.000 -0.387 0.000 0.991 183 A HN 0.830 nan 8.150 nan 0.000 0.502 184 K N 0.341 120.711 120.400 -0.049 0.000 2.217 184 K HA -0.050 4.270 4.320 0.000 0.000 0.202 184 K C -0.022 176.558 176.600 -0.034 0.000 1.051 184 K CA 1.086 57.354 56.287 -0.032 0.000 0.952 184 K CB -0.022 32.448 32.500 -0.049 0.000 0.736 184 K HN 0.508 nan 8.250 nan 0.000 0.453 185 K N 0.109 120.473 120.400 -0.061 0.000 2.259 185 K HA 0.351 4.671 4.320 0.000 0.000 0.252 185 K C -1.140 175.439 176.600 -0.035 0.000 0.936 185 K CA -0.519 55.743 56.287 -0.041 0.000 0.810 185 K CB 1.836 34.308 32.500 -0.046 0.000 1.143 185 K HN 0.040 nan 8.250 nan 0.000 0.427 186 A N 1.864 124.683 122.820 -0.003 0.000 2.580 186 A HA 0.345 4.665 4.320 0.000 0.000 0.244 186 A C 0.177 177.773 177.584 0.020 0.000 1.045 186 A CA 0.364 52.415 52.037 0.024 0.000 0.761 186 A CB -0.446 18.569 19.000 0.025 0.000 0.962 186 A HN 0.732 nan 8.150 nan 0.000 0.512 187 A N 2.254 125.115 122.820 0.069 0.000 2.445 187 A HA 0.447 4.767 4.320 0.000 0.000 0.242 187 A C 0.891 178.513 177.584 0.063 0.000 1.075 187 A CA -0.361 51.729 52.037 0.087 0.000 0.777 187 A CB 0.101 19.271 19.000 0.284 0.000 1.013 187 A HN 0.930 nan 8.150 nan 0.000 0.493 188 L N 0.474 121.722 121.223 0.042 0.000 2.477 188 L HA 0.182 4.523 4.340 0.000 0.000 0.220 188 L C 1.053 177.889 176.870 -0.057 0.000 1.106 188 L CA 1.532 56.373 54.840 0.002 0.000 0.851 188 L CB -0.875 41.189 42.059 0.008 0.000 0.994 188 L HN 0.867 nan 8.230 nan 0.000 0.462 189 K N -1.962 118.358 120.400 -0.134 0.000 2.555 189 K HA 0.527 4.847 4.320 0.000 0.000 0.279 189 K C -1.169 175.238 176.600 -0.321 0.000 0.986 189 K CA -0.816 55.285 56.287 -0.311 0.000 0.880 189 K CB 2.003 34.196 32.500 -0.513 0.000 1.474 189 K HN -0.294 nan 8.250 nan 0.000 0.433 190 M N 1.390 120.866 119.600 -0.207 0.000 2.530 190 M HA 0.442 4.922 4.480 0.000 0.000 0.307 190 M C -2.610 173.695 176.300 0.008 0.000 1.161 190 M CA -2.458 52.832 55.300 -0.017 0.000 0.903 190 M CB 1.216 33.800 32.600 -0.026 0.000 1.711 190 M HN 0.534 nan 8.290 nan 0.000 0.451 191 P HA 0.322 nan 4.420 nan 0.000 0.274 191 P C 0.012 177.381 177.300 0.115 0.000 1.256 191 P CA -0.117 63.024 63.100 0.068 0.000 0.795 191 P CB 0.619 32.277 31.700 -0.069 0.000 1.038 192 G N -0.808 108.101 108.800 0.181 0.000 2.543 192 G HA2 0.193 4.153 3.960 0.000 0.000 0.267 192 G HA3 0.193 4.153 3.960 0.000 0.000 0.267 192 G C -1.079 174.059 174.900 0.397 0.000 1.406 192 G CA -0.626 44.638 45.100 0.273 0.000 1.048 192 G HN 0.470 nan 8.290 nan 0.000 0.548 193 Y N 2.193 122.641 120.300 0.247 0.000 2.569 193 Y HA 0.312 4.862 4.550 0.000 0.000 0.332 193 Y C 0.951 176.984 175.900 0.221 0.000 1.120 193 Y CA 0.522 58.725 58.100 0.173 0.000 1.416 193 Y CB -0.109 38.429 38.460 0.131 0.000 1.210 193 Y HN 0.680 nan 8.280 nan 0.000 0.528 194 H N 2.934 121.839 119.070 -0.276 0.000 2.950 194 H HA 0.398 4.954 4.556 0.000 0.000 0.272 194 H C -2.048 172.939 175.328 -0.569 0.000 1.495 194 H CA -1.097 54.837 56.048 -0.191 0.000 1.183 194 H CB 0.846 30.531 29.762 -0.128 0.000 1.867 194 H HN 0.513 nan 8.280 nan 0.000 0.597 195 Y N -0.893 119.292 120.300 -0.191 0.000 2.576 195 Y HA 0.562 5.112 4.550 0.000 0.000 0.346 195 Y C -0.497 175.295 175.900 -0.181 0.000 1.018 195 Y CA -0.943 57.018 58.100 -0.232 0.000 1.050 195 Y CB 2.693 41.075 38.460 -0.129 0.000 1.280 195 Y HN 0.440 nan 8.280 nan 0.000 0.474 196 V N 2.332 122.219 119.914 -0.045 0.000 2.577 196 V HA 0.332 4.452 4.120 0.000 0.000 0.303 196 V C -1.165 174.893 176.094 -0.060 0.000 1.042 196 V CA -0.988 61.265 62.300 -0.078 0.000 0.872 196 V CB 1.799 33.543 31.823 -0.132 0.000 0.998 196 V HN 0.673 nan 8.190 nan 0.000 0.423 197 D N 2.860 123.225 120.400 -0.059 0.000 2.198 197 D HA 0.605 5.245 4.640 0.000 0.000 0.245 197 D C -0.183 176.081 176.300 -0.060 0.000 1.079 197 D CA 0.040 54.002 54.000 -0.063 0.000 0.854 197 D CB 2.117 42.883 40.800 -0.057 0.000 1.148 197 D HN 0.519 nan 8.370 nan 0.000 0.456 198 T N 1.400 115.915 114.554 -0.066 0.000 2.900 198 T HA 0.450 4.800 4.350 0.000 0.000 0.295 198 T C -0.377 174.316 174.700 -0.012 0.000 1.044 198 T CA -0.867 61.203 62.100 -0.050 0.000 0.995 198 T CB 2.375 71.197 68.868 -0.077 0.000 1.072 198 T HN 0.205 nan 8.240 nan 0.000 0.473 199 K N 2.823 123.232 120.400 0.016 0.000 2.578 199 K HA 0.644 4.964 4.320 0.000 0.000 0.250 199 K C -1.720 174.923 176.600 0.070 0.000 0.955 199 K CA -0.744 55.588 56.287 0.074 0.000 0.825 199 K CB 1.469 34.025 32.500 0.093 0.000 1.151 199 K HN 0.560 nan 8.250 nan 0.000 0.432 200 L N 5.697 126.990 121.223 0.116 0.000 2.341 200 L HA 0.657 4.997 4.340 0.000 0.000 0.278 200 L C -1.127 175.872 176.870 0.215 0.000 1.005 200 L CA -0.787 54.120 54.840 0.111 0.000 0.818 200 L CB 1.698 43.803 42.059 0.077 0.000 1.259 200 L HN 0.538 nan 8.230 nan 0.000 0.418 201 V N 2.528 122.558 119.914 0.194 0.000 2.925 201 V HA 0.572 4.692 4.120 0.000 0.000 0.311 201 V C -0.575 175.656 176.094 0.229 0.000 1.104 201 V CA -0.871 61.585 62.300 0.259 0.000 0.954 201 V CB 1.974 33.978 31.823 0.302 0.000 1.022 201 V HN 0.523 nan 8.190 nan 0.000 0.427 202 I N 3.611 124.359 120.570 0.297 0.000 2.396 202 I HA 0.222 4.392 4.170 0.000 0.000 0.289 202 I C 0.529 176.840 176.117 0.324 0.000 1.056 202 I CA -0.161 61.293 61.300 0.258 0.000 1.365 202 I CB 0.841 39.008 38.000 0.277 0.000 1.407 202 I HN 0.904 nan 8.210 nan 0.000 0.509 203 W N 4.847 126.175 121.300 0.046 0.000 2.494 203 W HA 0.080 4.740 4.660 0.000 0.000 0.286 203 W C 0.661 177.146 176.519 -0.057 0.000 1.218 203 W CA 0.371 57.714 57.345 -0.003 0.000 1.313 203 W CB -0.133 29.318 29.460 -0.014 0.000 1.105 203 W HN 0.406 nan 8.180 nan 0.000 0.561 204 N N 0.364 119.142 118.700 0.129 0.000 2.405 204 N HA 0.121 4.861 4.740 0.000 0.000 0.274 204 N C -1.364 174.016 175.510 -0.217 0.000 1.170 204 N CA -0.374 52.648 53.050 -0.047 0.000 0.848 204 N CB 2.068 40.538 38.487 -0.029 0.000 1.629 204 N HN -0.015 nan 8.380 nan 0.000 0.481 205 N N -0.466 118.023 118.700 -0.352 0.000 2.504 205 N HA 0.169 4.909 4.740 0.000 0.000 0.268 205 N C -1.874 173.325 175.510 -0.518 0.000 1.184 205 N CA -0.556 52.127 53.050 -0.612 0.000 0.875 205 N CB 1.940 39.701 38.487 -1.210 0.000 1.630 205 N HN 0.350 nan 8.380 nan 0.000 0.486 206 D N -0.146 119.970 120.400 -0.473 0.000 2.358 206 D HA 0.191 4.831 4.640 0.000 0.000 0.244 206 D C 1.472 177.546 176.300 -0.377 0.000 1.163 206 D CA -0.196 53.603 54.000 -0.334 0.000 0.945 206 D CB 0.682 41.346 40.800 -0.225 0.000 1.152 206 D HN 0.763 nan 8.370 nan 0.000 0.451 207 K N 0.964 121.236 120.400 -0.213 0.000 2.113 207 K HA -0.189 4.131 4.320 0.000 0.000 0.208 207 K C 1.561 178.146 176.600 -0.025 0.000 1.047 207 K CA 2.065 58.279 56.287 -0.121 0.000 0.928 207 K CB -1.059 31.401 32.500 -0.066 0.000 0.716 207 K HN 0.789 nan 8.250 nan 0.000 0.446 208 E N -1.323 118.850 120.200 -0.046 0.000 2.489 208 E HA 0.031 4.381 4.350 0.000 0.000 0.193 208 E C -0.311 176.356 176.600 0.111 0.000 1.057 208 E CA -0.175 56.239 56.400 0.025 0.000 0.866 208 E CB -0.427 29.258 29.700 -0.025 0.000 0.916 208 E HN 0.468 nan 8.360 nan 0.000 0.500 209 F N 0.513 120.327 119.950 -0.226 0.000 3.067 209 F HA -0.221 4.307 4.527 0.000 0.000 0.279 209 F C 1.282 176.897 175.800 -0.309 0.000 0.945 209 F CA 0.636 58.416 58.000 -0.366 0.000 0.948 209 F CB -1.530 37.264 39.000 -0.344 0.000 0.898 209 F HN 0.110 nan 8.300 nan 0.000 0.746 210 M N -0.823 118.703 119.600 -0.122 0.000 2.476 210 M HA 0.081 4.562 4.480 0.000 0.000 0.262 210 M C 0.618 176.838 176.300 -0.133 0.000 1.111 210 M CA 1.394 56.653 55.300 -0.069 0.000 1.127 210 M CB -0.007 32.565 32.600 -0.047 0.000 1.376 210 M HN 0.086 nan 8.290 nan 0.000 0.465 211 K N 0.577 120.825 120.400 -0.253 0.000 2.541 211 K HA 0.606 4.926 4.320 0.000 0.000 0.250 211 K C -1.383 174.963 176.600 -0.423 0.000 0.950 211 K CA -0.315 55.811 56.287 -0.268 0.000 0.805 211 K CB 3.131 35.523 32.500 -0.180 0.000 1.166 211 K HN -0.219 nan 8.250 nan 0.000 0.430 212 V N 1.938 121.574 119.914 -0.463 0.000 2.760 212 V HA 0.310 4.430 4.120 0.000 0.000 0.309 212 V C -0.875 175.052 176.094 -0.278 0.000 1.077 212 V CA -0.840 61.137 62.300 -0.538 0.000 0.910 212 V CB 2.018 33.222 31.823 -1.031 0.000 1.008 212 V HN 0.776 nan 8.190 nan 0.000 0.424 213 E N 3.812 123.910 120.200 -0.169 0.000 2.145 213 E HA 0.607 4.958 4.350 0.000 0.000 0.270 213 E C -0.783 175.806 176.600 -0.019 0.000 0.906 213 E CA -0.486 55.881 56.400 -0.055 0.000 0.761 213 E CB 1.349 31.075 29.700 0.044 0.000 1.116 213 E HN 0.880 nan 8.360 nan 0.000 0.408 214 E N 3.235 123.392 120.200 -0.071 0.000 2.343 214 E HA 0.424 4.774 4.350 0.000 0.000 0.270 214 E C -1.247 175.174 176.600 -0.299 0.000 0.895 214 E CA -1.054 55.290 56.400 -0.093 0.000 0.767 214 E CB 1.917 31.684 29.700 0.113 0.000 1.248 214 E HN 0.468 nan 8.360 nan 0.000 0.440 215 H N 0.107 118.840 119.070 -0.562 0.000 2.679 215 H HA 0.371 4.927 4.556 0.000 0.000 0.360 215 H C -1.563 173.586 175.328 -0.298 0.000 1.105 215 H CA -0.631 54.999 56.048 -0.697 0.000 1.196 215 H CB 1.877 30.744 29.762 -1.492 0.000 1.636 215 H HN 0.598 nan 8.280 nan 0.000 0.531 216 E N 5.451 125.217 120.200 -0.723 0.000 2.210 216 E HA 0.353 4.703 4.350 0.000 0.000 0.266 216 E C -1.375 174.933 176.600 -0.488 0.000 0.883 216 E CA -1.034 55.122 56.400 -0.406 0.000 0.761 216 E CB 1.860 31.430 29.700 -0.216 0.000 1.156 216 E HN 0.650 nan 8.360 nan 0.000 0.412 217 I N 2.910 123.347 120.570 -0.222 0.000 2.474 217 I HA 0.732 4.902 4.170 0.000 0.000 0.294 217 I C -1.556 174.537 176.117 -0.039 0.000 1.005 217 I CA -0.392 60.850 61.300 -0.096 0.000 1.113 217 I CB 1.410 39.422 38.000 0.021 0.000 1.289 217 I HN 0.615 nan 8.210 nan 0.000 0.436 218 A N 6.536 129.351 122.820 -0.008 0.000 2.520 218 A HA 0.802 5.122 4.320 0.000 0.000 0.298 218 A C -1.866 175.726 177.584 0.013 0.000 1.051 218 A CA -0.485 51.547 52.037 -0.008 0.000 0.690 218 A CB 1.874 20.865 19.000 -0.014 0.000 1.281 218 A HN 0.488 nan 8.150 nan 0.000 0.402 219 V N 1.015 120.916 119.914 -0.021 0.000 2.733 219 V HA 0.736 4.856 4.120 0.000 0.000 0.306 219 V C 0.361 176.386 176.094 -0.115 0.000 1.084 219 V CA -0.278 62.013 62.300 -0.015 0.000 0.905 219 V CB 1.766 33.599 31.823 0.017 0.000 1.010 219 V HN 1.546 nan 8.190 nan 0.000 0.424 220 A N 5.187 127.847 122.820 -0.266 0.000 2.304 220 A HA 1.003 5.323 4.320 0.000 0.000 0.301 220 A C -0.030 177.422 177.584 -0.221 0.000 1.132 220 A CA -0.444 51.395 52.037 -0.330 0.000 0.819 220 A CB 0.826 19.345 19.000 -0.801 0.000 1.094 220 A HN 1.060 nan 8.150 nan 0.000 0.492 221 R N 0.921 121.334 120.500 -0.144 0.000 2.733 221 R HA 0.506 4.846 4.340 0.000 0.000 0.272 221 R C -1.226 174.999 176.300 -0.124 0.000 1.029 221 R CA -0.976 55.026 56.100 -0.164 0.000 0.888 221 R CB 0.617 30.874 30.300 -0.071 0.000 1.251 221 R HN 0.677 nan 8.270 nan 0.000 0.464 222 H N 0.053 119.111 119.070 -0.020 0.000 2.544 222 H HA 0.144 4.700 4.556 0.000 0.000 0.365 222 H C -0.387 175.031 175.328 0.150 0.000 1.268 222 H CA -0.250 55.808 56.048 0.016 0.000 1.400 222 H CB 0.683 30.203 29.762 -0.403 0.000 1.538 222 H HN 0.618 nan 8.280 nan 0.000 0.597 223 H N 2.424 121.715 119.070 0.368 0.000 2.897 223 H HA -0.022 4.534 4.556 0.000 0.000 0.347 223 H C -1.267 174.093 175.328 0.053 0.000 1.068 223 H CA -1.019 55.078 56.048 0.082 0.000 1.426 223 H CB 0.766 30.672 29.762 0.241 0.000 1.410 223 H HN 0.338 nan 8.280 nan 0.000 0.597 224 P HA -0.183 nan 4.420 nan 0.000 0.221 224 P C 0.071 177.515 177.300 0.239 0.000 1.145 224 P CA 1.230 64.249 63.100 -0.135 0.000 0.795 224 P CB 0.173 31.617 31.700 -0.425 0.000 0.775 225 F N -2.418 117.852 119.950 0.533 0.000 2.641 225 F HA 0.226 4.753 4.527 0.000 0.000 0.302 225 F C 1.098 177.041 175.800 0.239 0.000 1.098 225 F CA -2.208 55.986 58.000 0.322 0.000 1.318 225 F CB -1.760 37.376 39.000 0.228 0.000 1.035 225 F HN -0.149 nan 8.300 nan 0.000 0.551 226 Y N 2.648 123.140 120.300 0.319 0.000 2.788 226 Y HA 0.308 4.858 4.550 0.000 0.000 0.341 226 Y C 0.200 176.145 175.900 0.076 0.000 1.258 226 Y CA 0.287 58.484 58.100 0.162 0.000 1.503 226 Y CB 0.367 38.911 38.460 0.140 0.000 1.325 226 Y HN 0.237 nan 8.280 nan 0.000 0.614 227 E N 6.419 126.142 120.200 -0.794 0.000 2.275 227 E HA 0.557 4.907 4.350 0.000 0.000 0.270 227 E C -2.971 172.943 176.600 -1.143 0.000 0.882 227 E CA -1.815 54.108 56.400 -0.796 0.000 0.758 227 E CB 1.011 30.511 29.700 -0.334 0.000 1.195 227 E HN 0.613 nan 8.360 nan 0.000 0.419 228 P HA 0.000 nan 4.420 nan 0.000 0.216 228 P CA 0.000 62.860 63.100 -0.400 0.000 0.800 228 P CB 0.000 31.644 31.700 -0.093 0.000 0.726