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 2roy_1_A DATA FIRST_RESID 7 DATA SEQUENCE ESKCPLMVKV LDAVRGSPAI NVAVHVFRKA ADDTWEPFAS GKTSESGELH DATA SEQUENCE GLTTEEEFVE GIYKVEIDTK SYWKALGISP FHEHAEVVFT ANDSGPRRYT DATA SEQUENCE IAALLSPYSY STTAVVTNPK E 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.510 176.600 -0.150 0.000 1.382 7 E CA 0.000 56.250 56.400 -0.250 0.000 0.976 7 E CB 0.000 29.613 29.700 -0.145 0.000 0.812 8 S N 1.030 116.681 115.700 -0.080 0.000 2.953 8 S HA -0.099 4.369 4.470 -0.003 0.000 0.348 8 S C 0.406 174.980 174.600 -0.043 0.000 1.215 8 S CA 1.724 59.898 58.200 -0.043 0.000 1.019 8 S CB -0.095 63.089 63.200 -0.026 0.000 0.726 8 S HN 0.680 nan 8.310 nan 0.000 0.503 9 K N 1.520 121.904 120.400 -0.026 0.000 1.796 9 K HA -0.006 4.312 4.320 -0.003 0.000 0.105 9 K C -0.049 176.553 176.600 0.003 0.000 2.302 9 K CA 0.112 56.389 56.287 -0.016 0.000 1.130 9 K CB -1.115 31.366 32.500 -0.031 0.000 2.552 9 K HN 0.574 nan 8.250 nan 0.000 0.410 10 C N 2.024 121.324 119.300 -0.001 0.000 2.347 10 C HA 0.509 4.967 4.460 -0.003 0.000 0.366 10 C C -1.696 173.309 174.990 0.025 0.000 1.241 10 C CA -1.235 57.788 59.018 0.008 0.000 2.360 10 C CB 1.184 28.926 27.740 0.003 0.000 2.290 10 C HN 0.322 nan 8.230 nan 0.000 0.587 11 P HA 0.230 nan 4.420 nan 0.000 0.252 11 P C -0.290 177.021 177.300 0.019 0.000 1.211 11 P CA 0.349 63.492 63.100 0.072 0.000 0.824 11 P CB 0.264 32.043 31.700 0.131 0.000 1.077 12 L N 1.026 122.168 121.223 -0.135 0.000 2.457 12 L HA 0.571 4.909 4.340 -0.003 0.000 0.266 12 L C -0.907 175.928 176.870 -0.058 0.000 0.979 12 L CA -0.921 53.826 54.840 -0.154 0.000 0.857 12 L CB 1.270 43.051 42.059 -0.463 0.000 1.213 12 L HN -0.157 nan 8.230 nan 0.000 0.418 13 M N 5.298 124.901 119.600 0.004 0.000 2.395 13 M HA 0.864 5.342 4.480 -0.003 0.000 0.307 13 M C -1.867 174.422 176.300 -0.019 0.000 1.091 13 M CA -0.543 54.769 55.300 0.020 0.000 0.919 13 M CB 2.208 34.872 32.600 0.106 0.000 1.662 13 M HN 0.197 nan 8.290 nan 0.000 0.440 14 V N 3.023 122.896 119.914 -0.068 0.000 2.604 14 V HA 0.690 4.808 4.120 -0.003 0.000 0.305 14 V C -0.820 175.213 176.094 -0.102 0.000 1.043 14 V CA -0.545 61.706 62.300 -0.081 0.000 0.888 14 V CB 1.796 33.563 31.823 -0.093 0.000 0.995 14 V HN 0.876 nan 8.190 nan 0.000 0.429 15 K N 3.636 123.989 120.400 -0.079 0.000 2.507 15 K HA 0.731 5.049 4.320 -0.003 0.000 0.252 15 K C -1.638 174.911 176.600 -0.085 0.000 0.943 15 K CA -0.435 55.807 56.287 -0.076 0.000 0.808 15 K CB 1.867 34.344 32.500 -0.038 0.000 1.142 15 K HN 0.429 nan 8.250 nan 0.000 0.426 16 V N 5.693 125.538 119.914 -0.115 0.000 2.531 16 V HA 0.552 4.670 4.120 -0.003 0.000 0.301 16 V C -0.539 175.472 176.094 -0.139 0.000 1.034 16 V CA -0.840 61.372 62.300 -0.148 0.000 0.865 16 V CB 1.438 33.123 31.823 -0.229 0.000 0.995 16 V HN 0.666 nan 8.190 nan 0.000 0.424 17 L N 2.978 124.143 121.223 -0.097 0.000 2.341 17 L HA 0.657 4.995 4.340 -0.003 0.000 0.267 17 L C -0.946 175.907 176.870 -0.028 0.000 1.009 17 L CA -0.597 54.214 54.840 -0.049 0.000 0.819 17 L CB 2.460 44.518 42.059 -0.002 0.000 1.323 17 L HN 0.589 nan 8.230 nan 0.000 0.425 18 D N 1.152 121.567 120.400 0.025 0.000 2.392 18 D HA 0.371 5.009 4.640 -0.003 0.000 0.228 18 D C 0.357 176.770 176.300 0.189 0.000 1.074 18 D CA -0.334 53.753 54.000 0.145 0.000 0.838 18 D CB 2.164 43.064 40.800 0.167 0.000 1.067 18 D HN 0.586 nan 8.370 nan 0.000 0.511 19 A N 3.185 126.154 122.820 0.248 0.000 2.169 19 A HA 0.050 4.368 4.320 -0.003 0.000 0.212 19 A C 1.777 179.480 177.584 0.199 0.000 1.153 19 A CA 0.417 52.572 52.037 0.197 0.000 0.756 19 A CB 0.186 19.296 19.000 0.182 0.000 0.813 19 A HN 0.475 nan 8.150 nan 0.000 0.471 20 V N -0.902 119.183 119.914 0.286 0.000 2.825 20 V HA -0.018 4.100 4.120 -0.003 0.000 0.246 20 V C 2.289 178.489 176.094 0.177 0.000 1.068 20 V CA 1.610 64.047 62.300 0.228 0.000 1.088 20 V CB -0.458 31.547 31.823 0.304 0.000 0.733 20 V HN 0.528 nan 8.190 nan 0.000 0.468 21 R N -0.214 120.398 120.500 0.186 0.000 2.316 21 R HA 0.362 4.700 4.340 -0.003 0.000 0.201 21 R C 1.279 177.638 176.300 0.100 0.000 0.888 21 R CA 0.616 56.795 56.100 0.131 0.000 1.041 21 R CB 0.614 30.992 30.300 0.129 0.000 1.115 21 R HN 0.454 nan 8.270 nan 0.000 0.559 22 G N 2.022 110.886 108.800 0.106 0.000 2.353 22 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.294 22 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.294 22 G C -0.262 174.675 174.900 0.062 0.000 1.077 22 G CA 0.595 45.740 45.100 0.076 0.000 1.098 22 G HN 0.435 nan 8.290 nan 0.000 0.511 23 S N -0.456 115.284 115.700 0.066 0.000 2.588 23 S HA 0.874 5.342 4.470 -0.003 0.000 0.269 23 S C -3.179 171.440 174.600 0.031 0.000 1.157 23 S CA -0.773 57.456 58.200 0.048 0.000 0.824 23 S CB 2.635 65.871 63.200 0.060 0.000 1.126 23 S HN 0.252 nan 8.310 nan 0.000 0.464 24 P HA 0.397 nan 4.420 nan 0.000 0.271 24 P C -0.969 176.305 177.300 -0.044 0.000 1.218 24 P CA -0.196 62.887 63.100 -0.028 0.000 0.780 24 P CB 0.420 32.105 31.700 -0.025 0.000 0.901 25 A N 4.388 127.117 122.820 -0.152 0.000 2.316 25 A HA 0.436 4.754 4.320 -0.003 0.000 0.311 25 A C 0.244 177.681 177.584 -0.245 0.000 1.339 25 A CA -0.576 51.252 52.037 -0.348 0.000 0.960 25 A CB -0.694 17.829 19.000 -0.794 0.000 1.152 25 A HN 0.455 nan 8.150 nan 0.000 0.547 26 I N 2.189 122.726 120.570 -0.054 0.000 2.428 26 I HA 0.191 4.359 4.170 -0.003 0.000 0.296 26 I C 0.139 176.267 176.117 0.018 0.000 0.985 26 I CA -0.564 60.726 61.300 -0.016 0.000 1.260 26 I CB 0.927 38.942 38.000 0.025 0.000 1.389 26 I HN 0.732 nan 8.210 nan 0.000 0.484 27 N N 2.576 121.258 118.700 -0.029 0.000 2.754 27 N HA -0.135 4.603 4.740 -0.003 0.000 0.248 27 N C -0.768 174.728 175.510 -0.022 0.000 1.093 27 N CA 0.369 53.407 53.050 -0.020 0.000 0.699 27 N CB -1.128 37.361 38.487 0.003 0.000 1.016 27 N HN 0.256 nan 8.380 nan 0.000 0.552 28 V N 0.521 120.380 119.914 -0.092 0.000 2.461 28 V HA 0.544 4.662 4.120 -0.003 0.000 0.275 28 V C 1.018 177.046 176.094 -0.111 0.000 1.047 28 V CA -0.610 61.608 62.300 -0.135 0.000 0.955 28 V CB 1.394 33.033 31.823 -0.307 0.000 0.988 28 V HN 0.376 nan 8.190 nan 0.000 0.471 29 A N 5.575 128.355 122.820 -0.067 0.000 2.363 29 A HA 0.677 4.995 4.320 -0.003 0.000 0.270 29 A C -0.452 177.079 177.584 -0.088 0.000 1.121 29 A CA -0.268 51.725 52.037 -0.073 0.000 0.800 29 A CB 0.601 19.606 19.000 0.008 0.000 1.052 29 A HN 0.709 nan 8.150 nan 0.000 0.493 30 V N 4.636 124.432 119.914 -0.197 0.000 2.525 30 V HA 0.341 4.459 4.120 -0.003 0.000 0.299 30 V C -0.664 175.217 176.094 -0.354 0.000 1.034 30 V CA -0.606 61.595 62.300 -0.165 0.000 0.863 30 V CB 1.553 33.290 31.823 -0.142 0.000 0.999 30 V HN 0.958 nan 8.190 nan 0.000 0.423 31 H N 3.079 122.080 119.070 -0.114 0.000 2.466 31 H HA 0.639 5.193 4.556 -0.004 0.000 0.338 31 H C -0.989 174.160 175.328 -0.298 0.000 1.091 31 H CA -0.503 55.401 56.048 -0.241 0.000 1.207 31 H CB 2.548 32.173 29.762 -0.228 0.000 1.466 31 H HN 0.402 nan 8.280 nan 0.000 0.493 32 V N 4.911 124.628 119.914 -0.328 0.000 2.459 32 V HA 0.324 4.442 4.120 -0.003 0.000 0.295 32 V C -0.560 175.343 176.094 -0.319 0.000 1.029 32 V CA -0.609 61.607 62.300 -0.141 0.000 0.874 32 V CB 0.938 32.831 31.823 0.117 0.000 0.985 32 V HN 0.485 nan 8.190 nan 0.000 0.438 33 F N 2.748 122.800 119.950 0.169 0.000 2.577 33 F HA 0.717 5.241 4.527 -0.005 0.000 0.318 33 F C 0.145 176.030 175.800 0.141 0.000 1.065 33 F CA -0.841 57.283 58.000 0.207 0.000 0.929 33 F CB 1.987 41.070 39.000 0.138 0.000 1.237 33 F HN 0.286 nan 8.300 nan 0.000 0.468 34 R N 1.808 122.476 120.500 0.280 0.000 2.480 34 R HA 0.351 4.689 4.340 -0.003 0.000 0.306 34 R C -0.870 175.410 176.300 -0.033 0.000 0.958 34 R CA -0.931 55.026 56.100 -0.238 0.000 0.861 34 R CB 1.424 31.464 30.300 -0.433 0.000 1.171 34 R HN 0.702 nan 8.270 nan 0.000 0.445 35 K N 3.201 123.417 120.400 -0.306 0.000 2.378 35 K HA 0.183 4.501 4.320 -0.003 0.000 0.288 35 K C -0.201 176.171 176.600 -0.381 0.000 1.057 35 K CA -0.064 55.834 56.287 -0.648 0.000 0.971 35 K CB 0.809 32.806 32.500 -0.838 0.000 0.975 35 K HN 0.672 nan 8.250 nan 0.000 0.475 36 A N 3.750 126.396 122.820 -0.289 0.000 2.281 36 A HA 0.283 4.601 4.320 -0.003 0.000 0.271 36 A C 1.238 178.714 177.584 -0.180 0.000 1.196 36 A CA 0.676 52.609 52.037 -0.173 0.000 0.807 36 A CB -0.161 18.775 19.000 -0.107 0.000 1.138 36 A HN 0.941 nan 8.150 nan 0.000 0.506 37 A N -0.511 122.238 122.820 -0.118 0.000 1.968 37 A HA -0.071 4.248 4.320 -0.003 0.000 0.217 37 A C 1.493 179.011 177.584 -0.111 0.000 1.169 37 A CA 1.859 53.833 52.037 -0.105 0.000 0.638 37 A CB -0.608 18.349 19.000 -0.071 0.000 0.812 37 A HN 0.886 nan 8.150 nan 0.000 0.446 38 D N -1.043 119.292 120.400 -0.108 0.000 2.363 38 D HA -0.071 4.567 4.640 -0.003 0.000 0.226 38 D C 0.245 176.460 176.300 -0.141 0.000 1.020 38 D CA 0.961 54.900 54.000 -0.103 0.000 0.892 38 D CB -0.465 40.290 40.800 -0.075 0.000 0.900 38 D HN 0.402 nan 8.370 nan 0.000 0.531 39 D N -0.777 119.501 120.400 -0.203 0.000 2.947 39 D HA -0.165 4.473 4.640 -0.003 0.000 0.224 39 D C -0.820 175.262 176.300 -0.364 0.000 1.132 39 D CA 1.417 55.248 54.000 -0.281 0.000 0.801 39 D CB -1.570 39.112 40.800 -0.198 0.000 1.097 39 D HN 0.483 nan 8.370 nan 0.000 0.431 40 T N -3.179 111.158 114.554 -0.362 0.000 2.908 40 T HA 0.632 4.980 4.350 -0.003 0.000 0.290 40 T C -0.091 174.371 174.700 -0.396 0.000 1.034 40 T CA -0.851 61.051 62.100 -0.329 0.000 1.010 40 T CB 0.934 69.729 68.868 -0.122 0.000 1.068 40 T HN 0.233 nan 8.240 nan 0.000 0.481 41 W N 1.393 122.651 121.300 -0.071 0.000 2.266 41 W HA 0.476 5.137 4.660 0.000 0.000 0.317 41 W C 0.657 177.229 176.519 0.088 0.000 1.310 41 W CA -0.467 56.852 57.345 -0.044 0.000 1.207 41 W CB 0.600 29.914 29.460 -0.244 0.000 1.199 41 W HN 0.657 nan 8.180 nan 0.000 0.544 42 E N 4.197 124.655 120.200 0.431 0.000 2.187 42 E HA 0.260 4.609 4.350 -0.003 0.000 0.268 42 E C -2.264 174.611 176.600 0.460 0.000 0.896 42 E CA -2.283 54.331 56.400 0.358 0.000 0.766 42 E CB 1.515 31.334 29.700 0.198 0.000 1.142 42 E HN -0.055 nan 8.360 nan 0.000 0.408 43 P HA -0.148 nan 4.420 nan 0.000 0.259 43 P C -0.883 176.498 177.300 0.134 0.000 1.163 43 P CA 0.759 63.944 63.100 0.142 0.000 0.760 43 P CB 0.230 31.997 31.700 0.112 0.000 0.762 44 F N 4.260 124.144 119.950 -0.110 0.000 2.532 44 F HA 0.540 5.064 4.527 -0.005 0.000 0.278 44 F C 0.463 176.229 175.800 -0.056 0.000 0.975 44 F CA 0.691 58.687 58.000 -0.008 0.000 1.292 44 F CB 0.382 39.452 39.000 0.117 0.000 1.112 44 F HN 0.349 nan 8.300 nan 0.000 0.703 45 A N -0.452 122.328 122.820 -0.066 0.000 2.599 45 A HA 0.687 5.006 4.320 -0.003 0.000 0.290 45 A C -1.179 176.295 177.584 -0.184 0.000 1.101 45 A CA 0.030 51.973 52.037 -0.157 0.000 0.674 45 A CB 0.705 19.648 19.000 -0.095 0.000 1.277 45 A HN 0.416 nan 8.150 nan 0.000 0.419 46 S N -1.113 114.461 115.700 -0.211 0.000 2.596 46 S HA 0.977 5.445 4.470 -0.003 0.000 0.270 46 S C -0.214 174.239 174.600 -0.245 0.000 1.155 46 S CA -0.169 57.841 58.200 -0.316 0.000 0.827 46 S CB 1.315 64.233 63.200 -0.470 0.000 1.130 46 S HN 2.596 nan 8.310 nan 0.000 0.467 47 G N 0.098 108.730 108.800 -0.279 0.000 2.430 47 G HA2 0.590 4.548 3.960 -0.003 0.000 0.300 47 G HA3 0.590 4.548 3.960 -0.003 0.000 0.300 47 G C -2.383 172.399 174.900 -0.196 0.000 1.330 47 G CA -0.753 44.226 45.100 -0.202 0.000 0.813 47 G HN 0.608 nan 8.290 nan 0.000 0.487 48 K N 0.415 120.725 120.400 -0.150 0.000 2.318 48 K HA 0.783 5.101 4.320 -0.003 0.000 0.249 48 K C 0.381 176.899 176.600 -0.136 0.000 0.942 48 K CA -0.560 55.652 56.287 -0.125 0.000 0.808 48 K CB 1.576 34.022 32.500 -0.091 0.000 1.189 48 K HN 0.903 nan 8.250 nan 0.000 0.428 49 T N -1.374 113.097 114.554 -0.139 0.000 2.899 49 T HA 0.474 4.822 4.350 -0.003 0.000 0.284 49 T C 0.666 175.296 174.700 -0.117 0.000 1.004 49 T CA -0.545 61.462 62.100 -0.155 0.000 1.043 49 T CB 0.871 69.636 68.868 -0.172 0.000 1.013 49 T HN 0.488 nan 8.240 nan 0.000 0.518 50 S N 1.189 116.822 115.700 -0.113 0.000 2.552 50 S HA 0.290 4.758 4.470 -0.003 0.000 0.271 50 S C 1.098 175.668 174.600 -0.049 0.000 1.168 50 S CA -0.877 57.283 58.200 -0.068 0.000 1.026 50 S CB 0.153 63.322 63.200 -0.052 0.000 1.120 50 S HN 0.747 nan 8.310 nan 0.000 0.514 51 E N 0.969 121.154 120.200 -0.026 0.000 2.338 51 E HA -0.053 4.295 4.350 -0.003 0.000 0.197 51 E C 1.675 178.267 176.600 -0.013 0.000 1.007 51 E CA 1.215 57.607 56.400 -0.014 0.000 0.849 51 E CB -0.328 29.370 29.700 -0.005 0.000 0.774 51 E HN 0.723 nan 8.360 nan 0.000 0.506 52 S N -1.202 114.489 115.700 -0.016 0.000 2.557 52 S HA 0.312 4.781 4.470 -0.003 0.000 0.223 52 S C 1.424 176.004 174.600 -0.035 0.000 0.969 52 S CA 0.267 58.460 58.200 -0.011 0.000 0.927 52 S CB 0.538 63.745 63.200 0.013 0.000 0.806 52 S HN 0.215 nan 8.310 nan 0.000 0.489 53 G N 1.042 109.802 108.800 -0.066 0.000 2.225 53 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.267 53 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.267 53 G C -0.298 174.524 174.900 -0.129 0.000 1.024 53 G CA 0.429 45.465 45.100 -0.106 0.000 0.784 53 G HN 0.641 nan 8.290 nan 0.000 0.507 54 E N -1.284 118.828 120.200 -0.147 0.000 2.221 54 E HA 0.727 5.075 4.350 -0.003 0.000 0.268 54 E C -0.742 175.609 176.600 -0.416 0.000 0.933 54 E CA -1.100 55.151 56.400 -0.247 0.000 0.809 54 E CB 2.143 31.716 29.700 -0.211 0.000 1.190 54 E HN 0.149 nan 8.360 nan 0.000 0.406 55 L N 3.011 123.943 121.223 -0.484 0.000 2.406 55 L HA 0.364 4.702 4.340 -0.003 0.000 0.272 55 L C -1.515 175.056 176.870 -0.499 0.000 0.980 55 L CA -0.337 54.240 54.840 -0.439 0.000 0.831 55 L CB 0.986 42.898 42.059 -0.245 0.000 1.253 55 L HN 0.566 nan 8.230 nan 0.000 0.406 56 H N 3.169 122.201 119.070 -0.064 0.000 2.894 56 H HA 0.641 5.195 4.556 -0.003 0.000 0.368 56 H C 0.577 175.866 175.328 -0.065 0.000 1.181 56 H CA -0.747 55.265 56.048 -0.060 0.000 1.146 56 H CB 1.929 31.663 29.762 -0.048 0.000 1.839 56 H HN 0.728 nan 8.280 nan 0.000 0.557 57 G N 0.765 109.615 108.800 0.082 0.000 2.160 57 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.244 57 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.244 57 G C 0.840 175.714 174.900 -0.042 0.000 1.022 57 G CA 0.567 45.673 45.100 0.010 0.000 0.741 57 G HN 0.519 nan 8.290 nan 0.000 0.508 58 L N -1.164 120.021 121.223 -0.063 0.000 2.044 58 L HA 0.209 4.547 4.340 -0.003 0.000 0.205 58 L C 1.871 178.679 176.870 -0.104 0.000 1.075 58 L CA 2.002 56.788 54.840 -0.089 0.000 0.747 58 L CB -0.178 41.831 42.059 -0.083 0.000 0.903 58 L HN 0.427 nan 8.230 nan 0.000 0.435 59 T N -2.288 112.210 114.554 -0.094 0.000 2.669 59 T HA 0.486 4.834 4.350 -0.003 0.000 0.283 59 T C -0.613 174.068 174.700 -0.031 0.000 1.019 59 T CA -0.148 61.911 62.100 -0.070 0.000 1.039 59 T CB 1.686 70.574 68.868 0.034 0.000 1.374 59 T HN 0.273 nan 8.240 nan 0.000 0.523 60 T N -1.386 113.189 114.554 0.035 0.000 2.888 60 T HA 0.547 4.895 4.350 -0.003 0.000 0.288 60 T C 0.709 175.490 174.700 0.135 0.000 1.063 60 T CA -0.675 61.459 62.100 0.058 0.000 1.010 60 T CB 1.538 70.430 68.868 0.040 0.000 1.214 60 T HN 0.566 nan 8.240 nan 0.000 0.533 61 E N -0.112 120.166 120.200 0.129 0.000 2.152 61 E HA -0.107 4.242 4.350 -0.003 0.000 0.192 61 E C 1.687 178.392 176.600 0.175 0.000 0.983 61 E CA 0.926 57.432 56.400 0.178 0.000 0.818 61 E CB 0.032 29.808 29.700 0.128 0.000 0.758 61 E HN 0.776 nan 8.360 nan 0.000 0.467 62 E N 1.304 121.582 120.200 0.130 0.000 2.208 62 E HA -0.162 4.186 4.350 -0.003 0.000 0.193 62 E C 1.726 178.414 176.600 0.146 0.000 0.988 62 E CA 0.907 57.374 56.400 0.112 0.000 0.828 62 E CB 0.117 29.862 29.700 0.075 0.000 0.763 62 E HN 0.188 nan 8.360 nan 0.000 0.478 63 E N -1.219 119.096 120.200 0.191 0.000 2.190 63 E HA -0.054 4.295 4.350 -0.003 0.000 0.191 63 E C -0.208 176.667 176.600 0.459 0.000 0.978 63 E CA -0.100 56.450 56.400 0.250 0.000 0.839 63 E CB 0.065 29.872 29.700 0.180 0.000 0.787 63 E HN 0.196 nan 8.360 nan 0.000 0.473 64 F N 3.248 123.351 119.950 0.256 0.000 2.626 64 F HA 0.121 4.646 4.527 -0.003 0.000 0.353 64 F C 0.224 176.107 175.800 0.137 0.000 1.230 64 F CA -1.060 57.073 58.000 0.222 0.000 1.298 64 F CB -0.476 38.592 39.000 0.114 0.000 1.670 64 F HN -0.253 nan 8.300 nan 0.000 0.633 65 V N 1.165 121.144 119.914 0.110 0.000 3.641 65 V HA 0.330 4.448 4.120 -0.003 0.000 0.286 65 V C 0.379 176.404 176.094 -0.115 0.000 1.027 65 V CA -0.980 61.319 62.300 -0.001 0.000 1.032 65 V CB 0.386 32.252 31.823 0.072 0.000 1.238 65 V HN 0.491 nan 8.190 nan 0.000 0.439 66 E N 0.624 120.774 120.200 -0.083 0.000 2.404 66 E HA 0.559 4.907 4.350 -0.003 0.000 0.261 66 E C 0.250 176.812 176.600 -0.064 0.000 1.074 66 E CA 0.332 56.677 56.400 -0.092 0.000 0.917 66 E CB 0.603 30.268 29.700 -0.058 0.000 0.965 66 E HN 1.224 nan 8.360 nan 0.000 0.433 67 G N 0.641 109.409 108.800 -0.053 0.000 2.317 67 G HA2 0.289 4.247 3.960 -0.003 0.000 0.293 67 G HA3 0.289 4.247 3.960 -0.003 0.000 0.293 67 G C -1.477 173.318 174.900 -0.175 0.000 1.287 67 G CA -1.039 43.948 45.100 -0.190 0.000 0.850 67 G HN 0.381 nan 8.290 nan 0.000 0.515 68 I N 0.606 120.990 120.570 -0.310 0.000 2.378 68 I HA 0.543 4.712 4.170 -0.003 0.000 0.291 68 I C -0.949 174.985 176.117 -0.305 0.000 0.992 68 I CA -0.633 60.557 61.300 -0.183 0.000 1.154 68 I CB 1.535 39.476 38.000 -0.097 0.000 1.315 68 I HN 0.410 nan 8.210 nan 0.000 0.448 69 Y N 4.114 124.195 120.300 -0.366 0.000 2.630 69 Y HA 0.535 5.084 4.550 -0.002 0.000 0.337 69 Y C -0.098 175.671 175.900 -0.218 0.000 1.051 69 Y CA -1.019 56.926 58.100 -0.259 0.000 1.121 69 Y CB 1.891 40.011 38.460 -0.567 0.000 1.299 69 Y HN 0.384 nan 8.280 nan 0.000 0.498 70 K N 1.134 121.561 120.400 0.045 0.000 2.471 70 K HA 0.676 4.994 4.320 -0.003 0.000 0.252 70 K C -2.220 174.465 176.600 0.140 0.000 0.938 70 K CA -0.535 55.714 56.287 -0.065 0.000 0.796 70 K CB 1.625 33.747 32.500 -0.630 0.000 1.161 70 K HN 0.523 nan 8.250 nan 0.000 0.425 71 V N 4.236 124.265 119.914 0.192 0.000 2.370 71 V HA 0.244 4.363 4.120 -0.003 0.000 0.283 71 V C -0.390 175.759 176.094 0.093 0.000 1.023 71 V CA -0.543 61.852 62.300 0.159 0.000 0.857 71 V CB 1.243 33.169 31.823 0.173 0.000 0.985 71 V HN 0.838 nan 8.190 nan 0.000 0.443 72 E N 6.249 126.503 120.200 0.090 0.000 2.158 72 E HA 0.568 4.917 4.350 -0.003 0.000 0.271 72 E C -1.297 175.314 176.600 0.019 0.000 0.911 72 E CA -0.659 55.754 56.400 0.021 0.000 0.767 72 E CB 1.482 31.169 29.700 -0.022 0.000 1.120 72 E HN 0.647 nan 8.360 nan 0.000 0.405 73 I N 3.497 124.054 120.570 -0.021 0.000 2.354 73 I HA 0.159 4.327 4.170 -0.003 0.000 0.292 73 I C -0.286 175.829 176.117 -0.004 0.000 0.989 73 I CA -0.856 60.417 61.300 -0.045 0.000 1.188 73 I CB 1.516 39.443 38.000 -0.121 0.000 1.342 73 I HN 0.559 nan 8.210 nan 0.000 0.457 74 D N 4.525 124.936 120.400 0.019 0.000 2.563 74 D HA 0.036 4.674 4.640 -0.003 0.000 0.222 74 D C 1.452 177.778 176.300 0.044 0.000 1.145 74 D CA -0.196 53.844 54.000 0.066 0.000 1.001 74 D CB 0.639 41.493 40.800 0.091 0.000 1.049 74 D HN 0.689 nan 8.370 nan 0.000 0.515 75 T N 0.094 114.675 114.554 0.045 0.000 2.867 75 T HA -0.176 4.172 4.350 -0.003 0.000 0.268 75 T C 1.782 176.620 174.700 0.230 0.000 1.057 75 T CA 0.907 63.050 62.100 0.071 0.000 1.136 75 T CB -0.069 68.854 68.868 0.090 0.000 0.874 75 T HN 0.260 nan 8.240 nan 0.000 0.466 76 K N 0.617 121.152 120.400 0.226 0.000 2.057 76 K HA -0.062 4.256 4.320 -0.003 0.000 0.207 76 K C 2.661 179.378 176.600 0.196 0.000 1.049 76 K CA 1.409 57.837 56.287 0.235 0.000 0.931 76 K CB -0.333 32.255 32.500 0.146 0.000 0.714 76 K HN 0.339 nan 8.250 nan 0.000 0.440 77 S N -0.195 115.589 115.700 0.140 0.000 2.356 77 S HA -0.165 4.303 4.470 -0.003 0.000 0.223 77 S C 1.600 176.251 174.600 0.085 0.000 1.032 77 S CA 1.237 59.497 58.200 0.100 0.000 1.005 77 S CB -0.400 62.850 63.200 0.083 0.000 0.867 77 S HN 0.450 nan 8.310 nan 0.000 0.449 78 Y N 0.506 120.750 120.300 -0.092 0.000 2.181 78 Y HA -0.169 4.379 4.550 -0.003 0.000 0.288 78 Y C 1.752 177.537 175.900 -0.193 0.000 1.146 78 Y CA 1.428 59.396 58.100 -0.220 0.000 1.164 78 Y CB -0.462 37.757 38.460 -0.401 0.000 0.982 78 Y HN 0.328 nan 8.280 nan 0.000 0.515 79 W N 0.741 122.038 121.300 -0.005 0.000 2.443 79 W HA -0.075 4.583 4.660 -0.003 0.000 0.296 79 W C 2.335 178.820 176.519 -0.058 0.000 1.202 79 W CA 0.507 57.817 57.345 -0.058 0.000 1.312 79 W CB -0.138 29.367 29.460 0.074 0.000 1.120 79 W HN -0.237 nan 8.180 nan 0.000 0.536 80 K N 0.628 121.157 120.400 0.214 0.000 2.020 80 K HA -0.180 4.138 4.320 -0.003 0.000 0.212 80 K C 2.108 178.743 176.600 0.058 0.000 1.050 80 K CA 1.713 58.072 56.287 0.121 0.000 0.929 80 K CB -1.249 31.307 32.500 0.094 0.000 0.714 80 K HN 0.170 nan 8.250 nan 0.000 0.443 81 A N 0.933 123.759 122.820 0.010 0.000 2.131 81 A HA -0.094 4.224 4.320 -0.003 0.000 0.220 81 A C 1.987 179.533 177.584 -0.064 0.000 1.158 81 A CA 1.165 53.181 52.037 -0.037 0.000 0.665 81 A CB -0.393 18.572 19.000 -0.059 0.000 0.795 81 A HN 0.229 nan 8.150 nan 0.000 0.460 82 L N -1.915 119.266 121.223 -0.070 0.000 2.693 82 L HA 0.283 4.621 4.340 -0.003 0.000 0.235 82 L C 1.439 178.330 176.870 0.036 0.000 1.127 82 L CA 0.431 55.240 54.840 -0.050 0.000 0.914 82 L CB 0.132 42.156 42.059 -0.057 0.000 1.193 82 L HN 0.516 nan 8.230 nan 0.000 0.502 83 G N 1.287 110.117 108.800 0.050 0.000 2.137 83 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.237 83 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.237 83 G C 0.067 175.014 174.900 0.078 0.000 1.002 83 G CA -0.075 45.060 45.100 0.059 0.000 0.702 83 G HN 0.276 nan 8.290 nan 0.000 0.515 84 I N 0.285 120.927 120.570 0.121 0.000 2.607 84 I HA 0.526 4.694 4.170 -0.003 0.000 0.305 84 I C 0.257 176.438 176.117 0.107 0.000 0.995 84 I CA -0.846 60.514 61.300 0.100 0.000 1.148 84 I CB 2.085 40.137 38.000 0.087 0.000 1.323 84 I HN 0.038 nan 8.210 nan 0.000 0.461 85 S N 5.567 121.311 115.700 0.074 0.000 2.498 85 S HA 0.411 4.879 4.470 -0.003 0.000 0.324 85 S C -2.167 172.452 174.600 0.031 0.000 1.071 85 S CA -1.037 57.204 58.200 0.069 0.000 1.113 85 S CB 1.019 64.256 63.200 0.062 0.000 0.976 85 S HN 0.446 nan 8.310 nan 0.000 0.462 86 P HA 0.310 nan 4.420 nan 0.000 0.280 86 P C 0.482 177.659 177.300 -0.206 0.000 1.272 86 P CA -0.674 62.352 63.100 -0.123 0.000 0.819 86 P CB 0.760 32.485 31.700 0.042 0.000 1.122 87 F N 0.616 120.165 119.950 -0.667 0.000 2.149 87 F HA -0.004 4.522 4.527 -0.003 0.000 0.294 87 F C 1.049 176.611 175.800 -0.396 0.000 1.095 87 F CA 1.061 58.618 58.000 -0.738 0.000 1.276 87 F CB -0.884 37.455 39.000 -1.102 0.000 1.023 87 F HN 0.297 nan 8.300 nan 0.000 0.480 88 H N 0.249 119.282 119.070 -0.062 0.000 2.615 88 H HA 0.161 4.715 4.556 -0.003 0.000 0.363 88 H C 1.337 176.590 175.328 -0.126 0.000 1.148 88 H CA -0.036 55.953 56.048 -0.098 0.000 1.401 88 H CB 0.448 30.289 29.762 0.132 0.000 1.461 88 H HN 0.027 nan 8.280 nan 0.000 0.588 89 E N 1.025 121.159 120.200 -0.109 0.000 2.112 89 E HA -0.036 4.313 4.350 -0.003 0.000 0.190 89 E C 0.304 176.854 176.600 -0.084 0.000 0.979 89 E CA 1.048 57.339 56.400 -0.182 0.000 0.814 89 E CB 0.208 29.713 29.700 -0.324 0.000 0.762 89 E HN 0.817 nan 8.360 nan 0.000 0.460 90 H N -3.520 115.584 119.070 0.057 0.000 2.894 90 H HA 0.582 5.137 4.556 -0.003 0.000 0.282 90 H C -1.390 173.871 175.328 -0.112 0.000 1.448 90 H CA -0.714 55.324 56.048 -0.016 0.000 1.158 90 H CB 0.613 30.362 29.762 -0.022 0.000 1.818 90 H HN -0.045 nan 8.280 nan 0.000 0.493 91 A N 0.986 123.774 122.820 -0.053 0.000 2.318 91 A HA 0.509 4.828 4.320 -0.003 0.000 0.324 91 A C -0.232 177.331 177.584 -0.035 0.000 1.170 91 A CA -0.357 51.462 52.037 -0.362 0.000 0.810 91 A CB 1.162 19.654 19.000 -0.846 0.000 1.198 91 A HN 0.703 nan 8.150 nan 0.000 0.484 92 E N 1.641 121.873 120.200 0.053 0.000 2.256 92 E HA 0.596 4.944 4.350 -0.003 0.000 0.268 92 E C -1.967 174.690 176.600 0.095 0.000 0.877 92 E CA -0.678 55.762 56.400 0.067 0.000 0.757 92 E CB 2.075 31.814 29.700 0.065 0.000 1.183 92 E HN 0.291 nan 8.360 nan 0.000 0.418 93 V N 3.974 123.956 119.914 0.114 0.000 2.378 93 V HA 0.321 4.439 4.120 -0.003 0.000 0.288 93 V C -0.517 175.751 176.094 0.290 0.000 1.016 93 V CA -0.718 61.696 62.300 0.191 0.000 0.840 93 V CB 1.509 33.428 31.823 0.162 0.000 0.994 93 V HN 0.602 nan 8.190 nan 0.000 0.431 94 V N 6.677 126.762 119.914 0.285 0.000 2.417 94 V HA 0.717 4.835 4.120 -0.003 0.000 0.291 94 V C -0.428 175.920 176.094 0.424 0.000 1.024 94 V CA -0.486 61.984 62.300 0.284 0.000 0.861 94 V CB 1.171 33.103 31.823 0.181 0.000 0.985 94 V HN 0.797 nan 8.190 nan 0.000 0.436 95 F N 0.964 121.001 119.950 0.145 0.000 2.715 95 F HA 0.798 5.324 4.527 -0.001 0.000 0.318 95 F C -0.375 175.502 175.800 0.127 0.000 1.141 95 F CA -1.296 56.777 58.000 0.122 0.000 0.950 95 F CB 1.365 40.428 39.000 0.106 0.000 1.374 95 F HN 0.198 nan 8.300 nan 0.000 0.477 96 T N 1.658 116.311 114.554 0.164 0.000 2.758 96 T HA 0.761 5.109 4.350 -0.003 0.000 0.285 96 T C -0.356 174.394 174.700 0.084 0.000 0.981 96 T CA -0.271 61.859 62.100 0.050 0.000 0.965 96 T CB 0.934 69.842 68.868 0.068 0.000 0.927 96 T HN 0.921 nan 8.240 nan 0.000 0.448 97 A N 3.486 126.245 122.820 -0.100 0.000 2.340 97 A HA 0.676 4.994 4.320 -0.003 0.000 0.331 97 A C 0.735 178.206 177.584 -0.187 0.000 1.140 97 A CA -0.825 51.038 52.037 -0.289 0.000 0.801 97 A CB 0.346 18.804 19.000 -0.903 0.000 1.234 97 A HN 0.896 nan 8.150 nan 0.000 0.469 98 N N 0.757 119.432 118.700 -0.041 0.000 2.708 98 N HA -0.240 4.498 4.740 -0.003 0.000 0.251 98 N C 0.472 175.987 175.510 0.008 0.000 1.123 98 N CA 1.276 54.324 53.050 -0.004 0.000 0.739 98 N CB -0.943 37.472 38.487 -0.120 0.000 1.113 98 N HN 0.943 nan 8.380 nan 0.000 0.561 99 D N 0.658 121.076 120.400 0.029 0.000 2.117 99 D HA -0.105 4.533 4.640 -0.003 0.000 0.198 99 D C 0.896 177.212 176.300 0.028 0.000 0.982 99 D CA 1.617 55.630 54.000 0.022 0.000 0.828 99 D CB -0.524 40.292 40.800 0.028 0.000 0.967 99 D HN 0.375 nan 8.370 nan 0.000 0.464 100 S N -0.305 115.421 115.700 0.043 0.000 2.560 100 S HA 0.577 5.045 4.470 -0.003 0.000 0.227 100 S C 0.690 175.311 174.600 0.036 0.000 1.280 100 S CA -0.273 57.947 58.200 0.034 0.000 1.260 100 S CB 0.088 63.308 63.200 0.033 0.000 1.002 100 S HN 0.726 nan 8.310 nan 0.000 0.509 101 G N 2.009 110.830 108.800 0.035 0.000 2.663 101 G HA2 0.006 3.964 3.960 -0.003 0.000 0.686 101 G HA3 0.006 3.964 3.960 -0.003 0.000 0.686 101 G C -3.457 171.477 174.900 0.057 0.000 1.246 101 G CA -1.191 43.932 45.100 0.037 0.000 0.795 101 G HN 0.307 nan 8.290 nan 0.000 0.627 102 P HA 0.386 nan 4.420 nan 0.000 0.268 102 P C -0.049 177.320 177.300 0.115 0.000 1.205 102 P CA 0.140 63.300 63.100 0.100 0.000 0.771 102 P CB 0.705 32.462 31.700 0.095 0.000 0.858 103 R N 1.798 122.419 120.500 0.201 0.000 2.831 103 R HA 0.528 4.866 4.340 -0.003 0.000 0.266 103 R C -0.119 176.271 176.300 0.150 0.000 1.051 103 R CA -1.013 55.131 56.100 0.074 0.000 0.943 103 R CB 1.656 31.868 30.300 -0.147 0.000 1.228 103 R HN 0.435 nan 8.270 nan 0.000 0.467 104 R N 0.743 121.205 120.500 -0.064 0.000 2.393 104 R HA 0.429 4.767 4.340 -0.003 0.000 0.310 104 R C -1.093 175.089 176.300 -0.197 0.000 0.968 104 R CA -0.505 55.606 56.100 0.019 0.000 0.867 104 R CB 1.230 31.534 30.300 0.006 0.000 1.124 104 R HN 0.465 nan 8.270 nan 0.000 0.450 105 Y N 0.343 120.675 120.300 0.054 0.000 2.350 105 Y HA 0.286 4.834 4.550 -0.003 0.000 0.338 105 Y C 0.023 175.896 175.900 -0.045 0.000 0.961 105 Y CA -0.535 57.565 58.100 0.001 0.000 1.100 105 Y CB 2.621 41.124 38.460 0.071 0.000 1.179 105 Y HN 0.405 nan 8.280 nan 0.000 0.454 106 T N 5.411 119.983 114.554 0.031 0.000 2.833 106 T HA 0.426 4.774 4.350 -0.003 0.000 0.297 106 T C -0.734 173.944 174.700 -0.037 0.000 1.015 106 T CA -0.482 61.617 62.100 -0.001 0.000 0.963 106 T CB 0.289 69.149 68.868 -0.014 0.000 0.955 106 T HN 0.194 nan 8.240 nan 0.000 0.449 107 I N 3.618 124.157 120.570 -0.050 0.000 2.307 107 I HA 0.539 4.707 4.170 -0.003 0.000 0.289 107 I C 0.573 176.660 176.117 -0.050 0.000 1.021 107 I CA -1.436 59.818 61.300 -0.077 0.000 1.224 107 I CB 0.187 38.138 38.000 -0.082 0.000 1.376 107 I HN 0.661 nan 8.210 nan 0.000 0.470 108 A N 5.562 128.360 122.820 -0.037 0.000 2.312 108 A HA 0.924 5.242 4.320 -0.003 0.000 0.326 108 A C -0.220 177.356 177.584 -0.014 0.000 1.172 108 A CA -0.468 51.552 52.037 -0.028 0.000 0.821 108 A CB 1.048 20.039 19.000 -0.015 0.000 1.166 108 A HN 0.787 nan 8.150 nan 0.000 0.493 109 A N 1.578 124.386 122.820 -0.020 0.000 2.374 109 A HA 0.629 4.947 4.320 -0.003 0.000 0.305 109 A C -1.203 176.391 177.584 0.016 0.000 1.053 109 A CA -0.417 51.623 52.037 0.005 0.000 0.726 109 A CB 1.066 20.032 19.000 -0.057 0.000 1.229 109 A HN 1.585 nan 8.150 nan 0.000 0.431 110 L N 3.868 125.137 121.223 0.076 0.000 2.294 110 L HA 0.651 4.990 4.340 -0.003 0.000 0.283 110 L C -1.222 175.748 176.870 0.168 0.000 1.015 110 L CA -0.172 54.723 54.840 0.091 0.000 0.831 110 L CB 0.595 42.704 42.059 0.083 0.000 1.217 110 L HN 0.612 nan 8.230 nan 0.000 0.420 111 L N 4.220 125.561 121.223 0.195 0.000 2.322 111 L HA 0.734 5.072 4.340 -0.003 0.000 0.279 111 L C -0.002 177.214 176.870 0.576 0.000 1.036 111 L CA -0.437 54.631 54.840 0.381 0.000 0.807 111 L CB 1.714 43.972 42.059 0.333 0.000 1.226 111 L HN 0.659 nan 8.230 nan 0.000 0.433 112 S N 1.070 117.081 115.700 0.518 0.000 2.627 112 S HA 0.452 4.920 4.470 -0.003 0.000 0.283 112 S C -2.157 172.389 174.600 -0.089 0.000 1.127 112 S CA -0.984 57.351 58.200 0.226 0.000 0.863 112 S CB 2.225 65.490 63.200 0.109 0.000 1.121 112 S HN 0.351 nan 8.310 nan 0.000 0.479 113 P HA -0.079 nan 4.420 nan 0.000 0.215 113 P C 0.164 177.414 177.300 -0.085 0.000 1.157 113 P CA 1.494 64.225 63.100 -0.614 0.000 0.874 113 P CB 0.019 31.411 31.700 -0.513 0.000 0.790 114 Y N -1.588 118.684 120.300 -0.047 0.000 2.681 114 Y HA 0.483 5.032 4.550 -0.003 0.000 0.267 114 Y C 0.683 176.668 175.900 0.142 0.000 1.166 114 Y CA -0.142 57.971 58.100 0.021 0.000 1.209 114 Y CB 0.427 38.794 38.460 -0.155 0.000 1.161 114 Y HN -0.137 nan 8.280 nan 0.000 0.534 115 S N 0.229 116.117 115.700 0.313 0.000 2.547 115 S HA 0.643 5.111 4.470 -0.003 0.000 0.270 115 S C -2.043 172.686 174.600 0.214 0.000 1.150 115 S CA -0.513 57.813 58.200 0.210 0.000 0.850 115 S CB 0.853 64.119 63.200 0.109 0.000 1.118 115 S HN 0.180 nan 8.310 nan 0.000 0.461 116 Y N 0.543 120.866 120.300 0.039 0.000 2.482 116 Y HA 0.762 5.310 4.550 -0.003 0.000 0.334 116 Y C -0.616 175.292 175.900 0.013 0.000 1.091 116 Y CA -0.786 57.324 58.100 0.016 0.000 1.027 116 Y CB 0.775 39.212 38.460 -0.038 0.000 1.306 116 Y HN 0.659 nan 8.280 nan 0.000 0.446 117 S N 1.873 117.672 115.700 0.164 0.000 2.718 117 S HA 0.899 5.367 4.470 -0.003 0.000 0.300 117 S C -0.576 174.124 174.600 0.168 0.000 1.117 117 S CA -0.461 57.793 58.200 0.090 0.000 1.002 117 S CB 2.040 65.269 63.200 0.049 0.000 1.092 117 S HN 1.158 nan 8.310 nan 0.000 0.542 118 T N 0.018 114.643 114.554 0.118 0.000 3.159 118 T HA 0.557 4.905 4.350 -0.003 0.000 0.343 118 T C -1.202 173.529 174.700 0.053 0.000 1.364 118 T CA -0.299 61.862 62.100 0.103 0.000 1.102 118 T CB 1.738 70.694 68.868 0.147 0.000 1.263 118 T HN 0.918 nan 8.240 nan 0.000 0.477 119 T N 1.889 116.457 114.554 0.023 0.000 2.887 119 T HA 0.870 5.218 4.350 -0.003 0.000 0.292 119 T C -1.404 173.280 174.700 -0.027 0.000 1.087 119 T CA -0.099 62.002 62.100 0.003 0.000 1.009 119 T CB 1.465 70.335 68.868 0.004 0.000 1.203 119 T HN 1.078 nan 8.240 nan 0.000 0.518 120 A N 1.709 124.507 122.820 -0.038 0.000 2.386 120 A HA 0.779 5.097 4.320 -0.003 0.000 0.311 120 A C -1.250 176.298 177.584 -0.059 0.000 1.068 120 A CA -0.542 51.454 52.037 -0.068 0.000 0.743 120 A CB 1.601 20.543 19.000 -0.098 0.000 1.258 120 A HN 0.698 nan 8.150 nan 0.000 0.429 121 V N 2.266 122.139 119.914 -0.070 0.000 2.448 121 V HA 0.544 4.662 4.120 -0.003 0.000 0.295 121 V C -0.551 175.461 176.094 -0.137 0.000 1.025 121 V CA -0.491 61.763 62.300 -0.077 0.000 0.859 121 V CB 1.456 33.245 31.823 -0.055 0.000 0.988 121 V HN 0.654 nan 8.190 nan 0.000 0.431 122 V N 4.348 124.155 119.914 -0.178 0.000 2.483 122 V HA 0.675 4.793 4.120 -0.003 0.000 0.297 122 V C 0.118 176.079 176.094 -0.221 0.000 1.027 122 V CA -0.324 61.779 62.300 -0.328 0.000 0.855 122 V CB 2.235 33.832 31.823 -0.376 0.000 0.995 122 V HN 1.038 nan 8.190 nan 0.000 0.424 123 T N 0.769 115.199 114.554 -0.207 0.000 2.908 123 T HA 0.509 4.857 4.350 -0.003 0.000 0.290 123 T C -0.504 174.132 174.700 -0.106 0.000 1.034 123 T CA -0.842 61.187 62.100 -0.119 0.000 1.010 123 T CB 1.896 70.719 68.868 -0.076 0.000 1.068 123 T HN 0.387 nan 8.240 nan 0.000 0.481 124 N N 2.472 121.133 118.700 -0.065 0.000 2.408 124 N HA 0.364 5.103 4.740 -0.003 0.000 0.257 124 N C -1.526 173.972 175.510 -0.020 0.000 1.064 124 N CA -2.045 50.981 53.050 -0.039 0.000 0.952 124 N CB 1.093 39.566 38.487 -0.024 0.000 1.093 124 N HN 0.397 nan 8.380 nan 0.000 0.490 125 P HA -0.043 nan 4.420 nan 0.000 0.210 125 P C -0.028 177.276 177.300 0.006 0.000 1.189 125 P CA 1.874 64.978 63.100 0.008 0.000 0.920 125 P CB 0.490 32.208 31.700 0.029 0.000 0.782 126 K N -3.588 116.820 120.400 0.012 0.000 2.639 126 K HA 0.124 4.443 4.320 -0.003 0.000 0.155 126 K C 0.585 177.194 176.600 0.015 0.000 2.086 126 K CA -0.070 56.224 56.287 0.011 0.000 1.353 126 K CB 0.423 32.930 32.500 0.011 0.000 2.331 126 K HN 0.059 nan 8.250 nan 0.000 0.554 127 E N 0.000 120.214 120.200 0.023 0.000 2.725 127 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 127 E CA 0.000 56.415 56.400 0.024 0.000 0.976 127 E CB 0.000 29.718 29.700 0.029 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440