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 3puf_1_B DATA FIRST_RESID 13 DATA SEQUENCE MRQHVFLVSE YLXXXXXXXX XXLMFVKLVN PCSGEGAIYL FNMCLQQLFE DATA SEQUENCE VKVFKEKHHS WFINQSVQSG GLLHFATPVD PLFLLLHYLI KADKEGKFQP DATA SEQUENCE LDQVVVDNVF PNCILLLKLP GLEKLLHHVT EEKGNPXXXX KKYYKYSKEK DATA SEQUENCE TLKWLEKKVN QTVAALKTNN VNXXXXXXXX XXXXXXXXXX XXEEDYIRYA DATA SEQUENCE HGLISDYIPK ELSDDLSKY 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.286 176.300 -0.024 0.000 1.140 13 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 13 M CB 0.000 32.601 32.600 0.001 0.000 1.302 14 R N 2.202 122.674 120.500 -0.046 0.000 2.265 14 R HA 0.721 5.062 4.340 0.001 0.000 0.314 14 R C -0.200 175.942 176.300 -0.264 0.000 1.053 14 R CA -0.071 55.945 56.100 -0.139 0.000 0.931 14 R CB 0.938 31.149 30.300 -0.148 0.000 1.024 14 R HN 0.844 nan 8.270 nan 0.000 0.457 15 Q N 3.364 123.010 119.800 -0.257 0.000 2.243 15 Q HA 0.223 4.563 4.340 0.001 0.000 0.252 15 Q C -0.717 175.027 176.000 -0.427 0.000 0.909 15 Q CA -0.556 55.105 55.803 -0.237 0.000 0.922 15 Q CB 1.594 30.262 28.738 -0.117 0.000 1.215 15 Q HN 0.609 nan 8.270 nan 0.000 0.427 16 H N 0.997 120.012 119.070 -0.092 0.000 2.505 16 H HA 0.293 4.849 4.556 0.001 0.000 0.338 16 H C -0.823 174.395 175.328 -0.183 0.000 1.057 16 H CA -0.567 55.374 56.048 -0.177 0.000 1.202 16 H CB 1.509 31.156 29.762 -0.191 0.000 1.466 16 H HN 0.297 nan 8.280 nan 0.000 0.499 17 V N 5.484 125.263 119.914 -0.224 0.000 2.334 17 V HA 0.162 4.282 4.120 0.001 0.000 0.267 17 V C -0.189 175.738 176.094 -0.278 0.000 1.040 17 V CA -0.263 61.838 62.300 -0.332 0.000 0.866 17 V CB -0.374 30.968 31.823 -0.801 0.000 1.019 17 V HN 0.478 nan 8.190 nan 0.000 0.468 18 F N 4.620 124.456 119.950 -0.192 0.000 2.480 18 F HA 0.644 5.171 4.527 0.001 0.000 0.329 18 F C -0.125 175.585 175.800 -0.150 0.000 1.091 18 F CA -0.741 57.178 58.000 -0.136 0.000 0.972 18 F CB 2.002 40.950 39.000 -0.086 0.000 1.150 18 F HN 0.230 nan 8.300 nan 0.000 0.467 19 L N 4.880 126.114 121.223 0.018 0.000 2.408 19 L HA 0.410 4.750 4.340 0.001 0.000 0.257 19 L C -0.454 176.493 176.870 0.127 0.000 1.053 19 L CA -0.443 54.415 54.840 0.031 0.000 0.922 19 L CB 0.943 42.988 42.059 -0.023 0.000 1.261 19 L HN 0.392 nan 8.230 nan 0.000 0.458 20 V N -0.656 119.291 119.914 0.056 0.000 2.973 20 V HA 0.645 4.765 4.120 0.001 0.000 0.314 20 V C 0.690 176.705 176.094 -0.131 0.000 1.066 20 V CA -0.670 61.595 62.300 -0.059 0.000 1.021 20 V CB 1.573 33.290 31.823 -0.177 0.000 1.076 20 V HN 0.556 nan 8.190 nan 0.000 0.462 21 S N 1.311 116.857 115.700 -0.258 0.000 2.549 21 S HA 0.047 4.517 4.470 0.001 0.000 0.286 21 S C 1.109 175.428 174.600 -0.469 0.000 1.314 21 S CA 0.563 58.549 58.200 -0.356 0.000 1.062 21 S CB 0.574 63.474 63.200 -0.500 0.000 0.865 21 S HN 1.038 nan 8.310 nan 0.000 0.498 22 E N 1.804 121.826 120.200 -0.297 0.000 2.108 22 E HA -0.302 4.048 4.350 0.001 0.000 0.203 22 E C 1.481 178.003 176.600 -0.130 0.000 1.022 22 E CA 2.366 58.672 56.400 -0.157 0.000 0.823 22 E CB -0.269 29.410 29.700 -0.035 0.000 0.744 22 E HN 0.930 nan 8.360 nan 0.000 0.456 23 Y N -0.131 120.178 120.300 0.016 0.000 2.256 23 Y HA -0.027 4.523 4.550 0.001 0.000 0.288 23 Y C 0.952 176.839 175.900 -0.021 0.000 1.155 23 Y CA 0.156 58.260 58.100 0.006 0.000 1.203 23 Y CB -0.853 37.622 38.460 0.026 0.000 0.980 23 Y HN -0.085 nan 8.280 nan 0.000 0.530 36 M N 1.188 120.754 119.600 -0.056 0.000 2.664 36 M HA 0.641 5.122 4.480 0.001 0.000 0.279 36 M C -2.039 174.185 176.300 -0.128 0.000 1.275 36 M CA -0.447 54.817 55.300 -0.061 0.000 0.829 36 M CB 1.761 34.399 32.600 0.063 0.000 1.727 36 M HN 0.593 nan 8.290 nan 0.000 0.459 37 F N 1.827 121.812 119.950 0.059 0.000 2.411 37 F HA 0.590 5.117 4.527 0.001 0.000 0.355 37 F C 0.247 176.115 175.800 0.115 0.000 1.117 37 F CA -0.361 57.689 58.000 0.083 0.000 1.139 37 F CB 1.425 40.441 39.000 0.026 0.000 1.120 37 F HN 0.442 nan 8.300 nan 0.000 0.493 38 V N 1.170 121.276 119.914 0.319 0.000 2.540 38 V HA 0.516 4.636 4.120 0.001 0.000 0.302 38 V C -0.592 175.679 176.094 0.295 0.000 1.035 38 V CA -1.337 61.112 62.300 0.249 0.000 0.873 38 V CB 1.587 33.505 31.823 0.159 0.000 0.992 38 V HN 0.698 nan 8.190 nan 0.000 0.428 39 K N 3.605 124.159 120.400 0.257 0.000 2.273 39 K HA 0.615 4.936 4.320 0.001 0.000 0.287 39 K C -1.153 175.618 176.600 0.286 0.000 1.089 39 K CA -0.415 56.043 56.287 0.284 0.000 0.909 39 K CB 0.671 33.345 32.500 0.288 0.000 1.123 39 K HN 0.707 nan 8.250 nan 0.000 0.473 40 L N 3.243 124.579 121.223 0.188 0.000 2.298 40 L HA 0.426 4.766 4.340 0.001 0.000 0.268 40 L C -0.467 176.079 176.870 -0.540 0.000 1.010 40 L CA -0.824 53.965 54.840 -0.084 0.000 0.812 40 L CB 1.571 43.563 42.059 -0.111 0.000 1.331 40 L HN 0.284 nan 8.230 nan 0.000 0.450 41 V N 1.772 121.238 119.914 -0.746 0.000 2.686 41 V HA 0.188 4.309 4.120 0.001 0.000 0.295 41 V C 0.005 175.856 176.094 -0.406 0.000 1.055 41 V CA -0.398 61.378 62.300 -0.874 0.000 1.050 41 V CB 1.011 32.369 31.823 -0.774 0.000 0.984 41 V HN 0.750 nan 8.190 nan 0.000 0.482 42 N N 7.130 125.626 118.700 -0.339 0.000 2.411 42 N HA 0.282 5.022 4.740 0.001 0.000 0.259 42 N C -1.818 173.547 175.510 -0.243 0.000 1.103 42 N CA -1.666 51.279 53.050 -0.175 0.000 0.954 42 N CB 1.777 40.174 38.487 -0.151 0.000 1.085 42 N HN 0.398 nan 8.380 nan 0.000 0.485 43 P HA -0.118 nan 4.420 nan 0.000 0.216 43 P C 1.410 178.693 177.300 -0.028 0.000 1.150 43 P CA 1.022 64.066 63.100 -0.094 0.000 0.837 43 P CB 0.162 31.916 31.700 0.089 0.000 0.786 44 C N -2.870 116.386 119.300 -0.073 0.000 2.538 44 C HA 0.276 4.736 4.460 0.001 0.000 0.281 44 C C 3.018 177.971 174.990 -0.060 0.000 1.320 44 C CA 0.996 59.975 59.018 -0.065 0.000 1.714 44 C CB -1.476 26.189 27.740 -0.124 0.000 2.095 44 C HN 0.195 nan 8.230 nan 0.000 0.497 45 S N 0.334 115.980 115.700 -0.091 0.000 2.406 45 S HA 0.373 4.843 4.470 0.001 0.000 0.228 45 S C 2.067 176.642 174.600 -0.042 0.000 1.020 45 S CA 2.069 60.228 58.200 -0.068 0.000 0.965 45 S CB -1.009 62.142 63.200 -0.082 0.000 0.798 45 S HN 2.059 nan 8.310 nan 0.000 0.488 46 G N 0.122 108.873 108.800 -0.082 0.000 2.179 46 G HA2 -0.209 3.752 3.960 0.001 0.000 0.260 46 G HA3 -0.209 3.752 3.960 0.001 0.000 0.260 46 G C 0.098 174.986 174.900 -0.020 0.000 0.977 46 G CA 0.707 45.771 45.100 -0.060 0.000 0.641 46 G HN 0.631 nan 8.290 nan 0.000 0.533 47 E N -0.433 119.747 120.200 -0.033 0.000 2.803 47 E HA 0.570 4.921 4.350 0.001 0.000 0.250 47 E C 1.121 177.715 176.600 -0.010 0.000 1.102 47 E CA -0.504 55.932 56.400 0.059 0.000 1.017 47 E CB 0.439 30.165 29.700 0.044 0.000 1.346 47 E HN 0.362 nan 8.360 nan 0.000 0.532 48 G N -0.672 108.213 108.800 0.141 0.000 2.467 48 G HA2 0.468 4.429 3.960 0.001 0.000 0.257 48 G HA3 0.468 4.429 3.960 0.001 0.000 0.257 48 G C -1.048 173.842 174.900 -0.016 0.000 1.227 48 G CA 0.095 45.260 45.100 0.109 0.000 0.835 48 G HN 0.400 nan 8.290 nan 0.000 0.556 49 A N 1.864 124.663 122.820 -0.035 0.000 2.513 49 A HA 0.540 4.860 4.320 0.001 0.000 0.296 49 A C -0.681 176.884 177.584 -0.033 0.000 1.052 49 A CA -0.642 51.347 52.037 -0.079 0.000 0.714 49 A CB 1.160 20.068 19.000 -0.154 0.000 1.279 49 A HN 0.558 nan 8.150 nan 0.000 0.397 50 I N 2.346 122.879 120.570 -0.061 0.000 2.441 50 I HA 0.320 4.491 4.170 0.001 0.000 0.287 50 I C -0.583 175.517 176.117 -0.028 0.000 1.049 50 I CA 0.195 61.539 61.300 0.074 0.000 1.381 50 I CB -0.136 37.942 38.000 0.129 0.000 1.409 50 I HN 0.613 nan 8.210 nan 0.000 0.523 51 Y N 5.352 125.800 120.300 0.246 0.000 2.536 51 Y HA 0.505 5.055 4.550 0.000 0.000 0.347 51 Y C -0.263 175.794 175.900 0.261 0.000 1.000 51 Y CA -1.002 57.252 58.100 0.255 0.000 1.051 51 Y CB 2.200 40.779 38.460 0.199 0.000 1.259 51 Y HN 0.375 nan 8.280 nan 0.000 0.468 52 L N 3.622 125.071 121.223 0.378 0.000 2.301 52 L HA 0.484 4.825 4.340 0.001 0.000 0.278 52 L C -1.590 175.440 176.870 0.266 0.000 1.022 52 L CA -0.361 54.518 54.840 0.066 0.000 0.854 52 L CB -0.012 41.902 42.059 -0.242 0.000 1.226 52 L HN 0.519 nan 8.230 nan 0.000 0.429 53 F N 4.740 124.733 119.950 0.071 0.000 2.404 53 F HA 0.435 4.963 4.527 0.001 0.000 0.345 53 F C 0.265 176.105 175.800 0.067 0.000 1.110 53 F CA -0.217 57.845 58.000 0.102 0.000 1.130 53 F CB 0.739 39.773 39.000 0.056 0.000 1.129 53 F HN 0.552 nan 8.300 nan 0.000 0.500 54 N N 6.500 124.916 118.700 -0.474 0.000 2.422 54 N HA 0.187 4.927 4.740 0.001 0.000 0.266 54 N C 0.500 175.656 175.510 -0.590 0.000 1.007 54 N CA -0.247 52.603 53.050 -0.334 0.000 0.941 54 N CB 0.989 39.421 38.487 -0.093 0.000 1.115 54 N HN 0.746 nan 8.380 nan 0.000 0.492 55 M N 2.040 121.520 119.600 -0.201 0.000 2.216 55 M HA -0.036 4.444 4.480 0.001 0.000 0.264 55 M C 2.454 178.726 176.300 -0.047 0.000 1.080 55 M CA 1.045 56.326 55.300 -0.031 0.000 1.153 55 M CB -0.990 31.671 32.600 0.102 0.000 1.356 55 M HN 0.776 nan 8.290 nan 0.000 0.432 56 C N 0.463 119.732 119.300 -0.052 0.000 2.413 56 C HA -0.054 4.406 4.460 0.001 0.000 0.277 56 C C 2.391 177.346 174.990 -0.058 0.000 1.265 56 C CA 1.038 60.033 59.018 -0.038 0.000 1.752 56 C CB -1.278 26.444 27.740 -0.030 0.000 1.998 56 C HN 0.504 nan 8.230 nan 0.000 0.489 57 L N -1.151 120.014 121.223 -0.097 0.000 2.693 57 L HA 0.132 4.473 4.340 0.001 0.000 0.235 57 L C 0.589 177.373 176.870 -0.142 0.000 1.127 57 L CA 0.170 54.947 54.840 -0.106 0.000 0.914 57 L CB 0.097 42.091 42.059 -0.107 0.000 1.193 57 L HN 0.399 nan 8.230 nan 0.000 0.502 58 Q N 0.959 120.631 119.800 -0.213 0.000 2.451 58 Q HA -0.258 4.083 4.340 0.001 0.000 0.305 58 Q C -0.034 175.777 176.000 -0.316 0.000 1.345 58 Q CA 0.923 56.572 55.803 -0.256 0.000 0.854 58 Q CB -1.474 27.264 28.738 -0.001 0.000 1.162 58 Q HN 0.589 nan 8.270 nan 0.000 0.440 59 Q N 0.022 119.552 119.800 -0.450 0.000 2.235 59 Q HA 0.681 5.022 4.340 0.001 0.000 0.256 59 Q C -0.986 174.803 176.000 -0.352 0.000 0.951 59 Q CA -0.669 54.940 55.803 -0.324 0.000 0.890 59 Q CB 1.169 29.786 28.738 -0.201 0.000 1.279 59 Q HN 0.338 nan 8.270 nan 0.000 0.444 60 L N 3.294 124.374 121.223 -0.238 0.000 2.341 60 L HA 0.617 4.958 4.340 0.001 0.000 0.278 60 L C -1.765 174.996 176.870 -0.182 0.000 1.005 60 L CA -0.112 54.723 54.840 -0.007 0.000 0.818 60 L CB 1.059 43.179 42.059 0.103 0.000 1.259 60 L HN 0.597 nan 8.230 nan 0.000 0.418 61 F N 1.816 121.899 119.950 0.222 0.000 2.563 61 F HA 0.511 5.038 4.527 0.001 0.000 0.316 61 F C -0.299 175.723 175.800 0.370 0.000 1.076 61 F CA -0.651 57.492 58.000 0.238 0.000 0.921 61 F CB 1.972 41.062 39.000 0.150 0.000 1.209 61 F HN 0.491 nan 8.300 nan 0.000 0.462 62 E N 0.658 121.143 120.200 0.475 0.000 2.191 62 E HA 0.675 5.026 4.350 0.001 0.000 0.274 62 E C -1.654 175.063 176.600 0.195 0.000 0.948 62 E CA -0.959 55.578 56.400 0.228 0.000 0.802 62 E CB 2.155 31.956 29.700 0.169 0.000 1.137 62 E HN 0.315 nan 8.360 nan 0.000 0.397 63 V N 2.569 122.528 119.914 0.074 0.000 2.350 63 V HA 0.315 4.435 4.120 0.001 0.000 0.276 63 V C -0.168 175.981 176.094 0.091 0.000 1.028 63 V CA -0.724 61.691 62.300 0.193 0.000 0.860 63 V CB 0.676 32.697 31.823 0.331 0.000 0.990 63 V HN 0.630 nan 8.190 nan 0.000 0.453 64 K N 3.393 123.884 120.400 0.152 0.000 2.164 64 K HA 0.770 5.090 4.320 0.001 0.000 0.258 64 K C -0.796 175.874 176.600 0.117 0.000 0.951 64 K CA -0.519 55.837 56.287 0.115 0.000 0.844 64 K CB 2.040 34.625 32.500 0.141 0.000 1.099 64 K HN 0.618 nan 8.250 nan 0.000 0.435 65 V N 0.596 120.518 119.914 0.013 0.000 2.604 65 V HA 0.584 4.704 4.120 0.001 0.000 0.305 65 V C -0.912 175.204 176.094 0.036 0.000 1.043 65 V CA -0.974 61.255 62.300 -0.119 0.000 0.888 65 V CB 1.304 32.908 31.823 -0.364 0.000 0.995 65 V HN 0.690 nan 8.190 nan 0.000 0.429 66 F N 4.088 124.011 119.950 -0.044 0.000 2.390 66 F HA 0.765 5.293 4.527 0.001 0.000 0.361 66 F C 0.158 175.910 175.800 -0.080 0.000 1.124 66 F CA -0.318 57.689 58.000 0.011 0.000 1.149 66 F CB 0.161 39.243 39.000 0.136 0.000 1.160 66 F HN 0.899 nan 8.300 nan 0.000 0.501 67 K N 5.173 125.119 120.400 -0.757 0.000 2.463 67 K HA 0.609 4.929 4.320 0.001 0.000 0.255 67 K C -1.350 174.809 176.600 -0.734 0.000 0.942 67 K CA -0.743 55.138 56.287 -0.677 0.000 0.814 67 K CB 1.516 33.813 32.500 -0.338 0.000 1.122 67 K HN 0.818 nan 8.250 nan 0.000 0.425 68 E N 1.547 121.315 120.200 -0.720 0.000 2.314 68 E HA 0.346 4.696 4.350 0.001 0.000 0.272 68 E C -0.988 175.493 176.600 -0.197 0.000 0.884 68 E CA -0.692 55.476 56.400 -0.388 0.000 0.753 68 E CB 1.554 31.085 29.700 -0.282 0.000 1.213 68 E HN 0.508 nan 8.360 nan 0.000 0.432 69 K N 2.039 122.290 120.400 -0.249 0.000 2.258 69 K HA 0.095 4.415 4.320 0.001 0.000 0.264 69 K C -0.896 175.407 176.600 -0.494 0.000 1.007 69 K CA -0.051 55.967 56.287 -0.450 0.000 0.941 69 K CB 0.283 32.365 32.500 -0.696 0.000 0.966 69 K HN 0.581 nan 8.250 nan 0.000 0.480 70 H N 1.720 120.725 119.070 -0.107 0.000 2.935 70 H HA -0.183 4.373 4.556 0.001 0.000 0.341 70 H C -0.784 174.299 175.328 -0.408 0.000 1.161 70 H CA 0.581 56.505 56.048 -0.206 0.000 1.135 70 H CB -1.876 27.761 29.762 -0.209 0.000 1.605 70 H HN 0.592 nan 8.280 nan 0.000 0.409 71 H N -0.428 118.583 119.070 -0.097 0.000 3.064 71 H HA 0.610 5.166 4.556 0.001 0.000 0.352 71 H C -0.391 174.797 175.328 -0.234 0.000 1.260 71 H CA -0.337 55.595 56.048 -0.194 0.000 1.160 71 H CB 2.501 32.121 29.762 -0.236 0.000 1.879 71 H HN 0.344 nan 8.280 nan 0.000 0.544 72 S N 0.627 116.216 115.700 -0.185 0.000 2.570 72 S HA 0.347 4.818 4.470 0.001 0.000 0.270 72 S C -1.447 172.961 174.600 -0.320 0.000 1.149 72 S CA -0.864 57.208 58.200 -0.214 0.000 0.837 72 S CB 1.840 64.935 63.200 -0.175 0.000 1.124 72 S HN 0.438 nan 8.310 nan 0.000 0.465 73 W N 1.149 122.427 121.300 -0.036 0.000 2.627 73 W HA 0.689 5.349 4.660 0.000 0.000 0.339 73 W C -1.052 175.529 176.519 0.103 0.000 1.058 73 W CA -0.532 56.820 57.345 0.012 0.000 1.223 73 W CB 0.967 30.449 29.460 0.037 0.000 1.389 73 W HN 0.403 nan 8.180 nan 0.000 0.541 74 F N 3.786 123.937 119.950 0.336 0.000 2.430 74 F HA 0.432 4.960 4.527 0.001 0.000 0.362 74 F C -0.427 175.472 175.800 0.163 0.000 1.103 74 F CA -1.941 56.171 58.000 0.186 0.000 1.045 74 F CB 0.492 39.570 39.000 0.130 0.000 1.276 74 F HN 0.020 nan 8.300 nan 0.000 0.444 75 I N 5.354 126.083 120.570 0.265 0.000 2.337 75 I HA 0.256 4.426 4.170 0.001 0.000 0.285 75 I C 0.652 176.802 176.117 0.056 0.000 1.041 75 I CA 0.003 61.369 61.300 0.110 0.000 1.199 75 I CB 0.149 38.162 38.000 0.023 0.000 1.370 75 I HN 0.500 nan 8.210 nan 0.000 0.470 76 N N 3.948 122.670 118.700 0.037 0.000 1.518 76 N HA -0.280 4.460 4.740 0.001 0.000 0.146 76 N C 0.521 176.002 175.510 -0.049 0.000 0.621 76 N CA 1.468 54.516 53.050 -0.005 0.000 1.108 76 N CB -0.510 37.971 38.487 -0.009 0.000 1.310 76 N HN 0.578 nan 8.380 nan 0.000 0.457 77 Q N 1.531 121.301 119.800 -0.049 0.000 2.286 77 Q HA 0.363 4.703 4.340 0.001 0.000 0.281 77 Q C -0.358 175.608 176.000 -0.057 0.000 0.897 77 Q CA 0.056 55.813 55.803 -0.077 0.000 1.023 77 Q CB 0.011 28.715 28.738 -0.056 0.000 1.151 77 Q HN 0.560 nan 8.270 nan 0.000 0.445 78 S N -1.961 113.723 115.700 -0.026 0.000 2.579 78 S HA 0.734 5.204 4.470 0.001 0.000 0.272 78 S C -0.408 174.282 174.600 0.151 0.000 1.141 78 S CA -0.814 57.407 58.200 0.036 0.000 0.843 78 S CB 2.032 65.254 63.200 0.036 0.000 1.122 78 S HN -0.069 nan 8.310 nan 0.000 0.468 79 V N 1.424 121.454 119.914 0.194 0.000 2.459 79 V HA 0.700 4.821 4.120 0.001 0.000 0.295 79 V C -0.652 175.561 176.094 0.198 0.000 1.029 79 V CA -0.514 61.974 62.300 0.314 0.000 0.874 79 V CB 1.330 33.353 31.823 0.332 0.000 0.985 79 V HN 0.935 nan 8.190 nan 0.000 0.438 80 Q N 2.456 122.391 119.800 0.225 0.000 2.381 80 Q HA 0.343 4.684 4.340 0.001 0.000 0.263 80 Q C 1.011 177.104 176.000 0.154 0.000 1.030 80 Q CA 0.127 56.036 55.803 0.177 0.000 0.772 80 Q CB 1.688 30.548 28.738 0.204 0.000 1.232 80 Q HN 0.938 nan 8.270 nan 0.000 0.476 81 S N 1.662 117.414 115.700 0.086 0.000 2.407 81 S HA -0.207 4.263 4.470 0.001 0.000 0.235 81 S C 1.564 176.184 174.600 0.034 0.000 1.036 81 S CA 1.286 59.513 58.200 0.045 0.000 1.013 81 S CB -0.600 62.618 63.200 0.030 0.000 0.820 81 S HN 0.716 nan 8.310 nan 0.000 0.476 82 G N 1.744 110.587 108.800 0.071 0.000 2.666 82 G HA2 0.255 4.216 3.960 0.001 0.000 0.215 82 G HA3 0.255 4.216 3.960 0.001 0.000 0.215 82 G C 1.233 176.137 174.900 0.006 0.000 1.294 82 G CA 0.715 45.850 45.100 0.059 0.000 0.811 82 G HN 1.712 nan 8.290 nan 0.000 0.594 83 G N -1.475 107.336 108.800 0.019 0.000 2.131 83 G HA2 -0.187 3.774 3.960 0.001 0.000 0.223 83 G HA3 -0.187 3.774 3.960 0.001 0.000 0.223 83 G C 0.196 175.049 174.900 -0.079 0.000 0.990 83 G CA 0.179 45.067 45.100 -0.354 0.000 0.671 83 G HN 0.570 nan 8.290 nan 0.000 0.521 84 L N 0.072 121.458 121.223 0.272 0.000 2.349 84 L HA 0.707 5.048 4.340 0.001 0.000 0.275 84 L C 0.261 177.399 176.870 0.447 0.000 1.115 84 L CA -0.922 54.046 54.840 0.212 0.000 0.820 84 L CB 1.349 43.450 42.059 0.070 0.000 1.135 84 L HN 0.145 nan 8.230 nan 0.000 0.445 85 L N 3.952 125.323 121.223 0.246 0.000 2.343 85 L HA 0.412 4.753 4.340 0.001 0.000 0.278 85 L C -0.519 176.131 176.870 -0.367 0.000 0.996 85 L CA -0.034 54.831 54.840 0.042 0.000 0.831 85 L CB 0.800 42.930 42.059 0.119 0.000 1.232 85 L HN 0.445 nan 8.230 nan 0.000 0.413 86 H N 5.018 123.707 119.070 -0.634 0.000 2.467 86 H HA 0.429 4.985 4.556 0.001 0.000 0.331 86 H C -1.266 173.630 175.328 -0.720 0.000 1.120 86 H CA -0.250 55.370 56.048 -0.713 0.000 1.270 86 H CB 1.297 30.215 29.762 -1.406 0.000 1.466 86 H HN 0.435 nan 8.280 nan 0.000 0.504 87 F N 0.463 120.433 119.950 0.033 0.000 2.507 87 F HA 0.399 4.927 4.527 0.001 0.000 0.328 87 F C -0.043 175.872 175.800 0.192 0.000 1.136 87 F CA -0.880 57.186 58.000 0.110 0.000 0.930 87 F CB 1.709 40.753 39.000 0.075 0.000 1.166 87 F HN 0.531 nan 8.300 nan 0.000 0.436 88 A N 2.483 125.532 122.820 0.382 0.000 2.412 88 A HA 0.624 4.945 4.320 0.001 0.000 0.334 88 A C -0.109 177.665 177.584 0.316 0.000 1.419 88 A CA -0.480 51.743 52.037 0.311 0.000 0.930 88 A CB -0.110 18.976 19.000 0.143 0.000 1.149 88 A HN 0.704 nan 8.150 nan 0.000 0.515 89 T N 0.406 115.200 114.554 0.401 0.000 2.888 89 T HA 0.745 5.095 4.350 0.001 0.000 0.284 89 T C -3.062 171.893 174.700 0.424 0.000 1.017 89 T CA -2.399 59.933 62.100 0.387 0.000 1.022 89 T CB 1.610 70.615 68.868 0.230 0.000 1.013 89 T HN 0.224 nan 8.240 nan 0.000 0.465 90 P HA 0.342 nan 4.420 nan 0.000 0.269 90 P C -0.709 176.614 177.300 0.038 0.000 1.215 90 P CA -0.525 62.537 63.100 -0.063 0.000 0.780 90 P CB 0.496 32.107 31.700 -0.149 0.000 0.898 91 V N -0.183 119.746 119.914 0.024 0.000 2.715 91 V HA 0.396 4.516 4.120 0.001 0.000 0.310 91 V C 0.097 176.238 176.094 0.077 0.000 1.054 91 V CA -0.866 61.501 62.300 0.112 0.000 0.928 91 V CB 1.914 33.892 31.823 0.257 0.000 1.007 91 V HN 0.425 nan 8.190 nan 0.000 0.437 92 D N 3.746 124.238 120.400 0.153 0.000 2.339 92 D HA 0.243 4.884 4.640 0.001 0.000 0.256 92 D C -1.746 174.624 176.300 0.116 0.000 1.214 92 D CA -1.467 52.602 54.000 0.115 0.000 0.877 92 D CB 2.195 43.070 40.800 0.125 0.000 1.111 92 D HN 0.302 nan 8.370 nan 0.000 0.478 93 P HA -0.047 nan 4.420 nan 0.000 0.222 93 P C 1.719 178.988 177.300 -0.051 0.000 1.147 93 P CA 0.468 63.565 63.100 -0.005 0.000 0.790 93 P CB 0.318 31.994 31.700 -0.039 0.000 0.780 94 L N -2.432 118.687 121.223 -0.173 0.000 2.127 94 L HA -0.190 4.151 4.340 0.001 0.000 0.211 94 L C 2.160 178.876 176.870 -0.256 0.000 1.089 94 L CA 1.317 55.933 54.840 -0.372 0.000 0.757 94 L CB -0.787 40.788 42.059 -0.806 0.000 0.899 94 L HN -0.071 nan 8.230 nan 0.000 0.434 95 F N -0.241 119.743 119.950 0.057 0.000 2.069 95 F HA -0.252 4.276 4.527 0.001 0.000 0.298 95 F C 2.196 178.041 175.800 0.076 0.000 1.113 95 F CA 1.421 59.504 58.000 0.137 0.000 1.214 95 F CB -0.795 38.330 39.000 0.209 0.000 0.978 95 F HN -0.072 nan 8.300 nan 0.000 0.474 96 L N -0.702 120.657 121.223 0.228 0.000 2.056 96 L HA -0.178 4.162 4.340 0.001 0.000 0.207 96 L C 2.349 179.306 176.870 0.144 0.000 1.078 96 L CA 1.154 56.067 54.840 0.121 0.000 0.749 96 L CB -0.900 41.178 42.059 0.032 0.000 0.901 96 L HN 0.099 nan 8.230 nan 0.000 0.433 97 L N -1.121 120.147 121.223 0.076 0.000 2.083 97 L HA -0.242 4.099 4.340 0.001 0.000 0.209 97 L C 2.456 179.345 176.870 0.032 0.000 1.083 97 L CA 1.130 55.998 54.840 0.047 0.000 0.752 97 L CB -0.434 41.568 42.059 -0.095 0.000 0.899 97 L HN 0.263 nan 8.230 nan 0.000 0.433 98 L N -1.091 120.124 121.223 -0.014 0.000 2.083 98 L HA -0.274 4.067 4.340 0.001 0.000 0.209 98 L C 2.754 179.573 176.870 -0.086 0.000 1.083 98 L CA 1.126 55.936 54.840 -0.049 0.000 0.752 98 L CB -0.753 41.305 42.059 -0.001 0.000 0.899 98 L HN 0.412 nan 8.230 nan 0.000 0.433 99 H N -0.504 118.488 119.070 -0.129 0.000 2.353 99 H HA -0.253 4.303 4.556 0.000 0.000 0.298 99 H C 2.075 177.197 175.328 -0.343 0.000 1.103 99 H CA 2.355 58.242 56.048 -0.268 0.000 1.293 99 H CB 0.017 29.558 29.762 -0.370 0.000 1.372 99 H HN 0.328 nan 8.280 nan 0.000 0.501 100 Y N 0.136 120.390 120.300 -0.077 0.000 2.365 100 Y HA -0.031 4.519 4.550 0.000 0.000 0.293 100 Y C 2.871 178.686 175.900 -0.142 0.000 1.119 100 Y CA 0.419 58.457 58.100 -0.103 0.000 1.203 100 Y CB -0.211 38.242 38.460 -0.012 0.000 1.026 100 Y HN 0.073 nan 8.280 nan 0.000 0.549 101 L N -0.765 120.445 121.223 -0.021 0.000 2.093 101 L HA -0.190 4.150 4.340 0.001 0.000 0.208 101 L C 2.021 178.754 176.870 -0.228 0.000 1.085 101 L CA 1.262 56.063 54.840 -0.065 0.000 0.755 101 L CB -0.478 41.570 42.059 -0.017 0.000 0.904 101 L HN 0.202 nan 8.230 nan 0.000 0.435 102 I N -0.528 119.771 120.570 -0.451 0.000 2.252 102 I HA -0.267 3.903 4.170 0.001 0.000 0.245 102 I C 2.624 178.546 176.117 -0.325 0.000 1.102 102 I CA 1.212 62.148 61.300 -0.607 0.000 1.385 102 I CB -0.229 37.398 38.000 -0.622 0.000 1.064 102 I HN 0.148 nan 8.210 nan 0.000 0.414 103 K N 0.820 121.043 120.400 -0.295 0.000 2.063 103 K HA -0.196 4.124 4.320 0.001 0.000 0.208 103 K C 2.171 178.715 176.600 -0.093 0.000 1.048 103 K CA 1.643 57.806 56.287 -0.206 0.000 0.928 103 K CB -0.144 32.214 32.500 -0.238 0.000 0.713 103 K HN 0.337 nan 8.250 nan 0.000 0.442 104 A N 1.082 123.868 122.820 -0.055 0.000 1.968 104 A HA -0.174 4.147 4.320 0.001 0.000 0.217 104 A C 1.694 179.276 177.584 -0.003 0.000 1.169 104 A CA 1.824 53.858 52.037 -0.005 0.000 0.638 104 A CB -0.525 18.491 19.000 0.026 0.000 0.812 104 A HN 0.522 nan 8.150 nan 0.000 0.446 105 D N 0.144 120.536 120.400 -0.014 0.000 2.133 105 D HA -0.205 4.435 4.640 0.001 0.000 0.192 105 D C 2.010 178.329 176.300 0.032 0.000 1.001 105 D CA 2.960 56.983 54.000 0.037 0.000 0.844 105 D CB -0.142 40.717 40.800 0.098 0.000 0.944 105 D HN 0.374 nan 8.370 nan 0.000 0.447 106 K N 0.860 121.263 120.400 0.006 0.000 2.103 106 K HA -0.050 4.270 4.320 0.001 0.000 0.204 106 K C 2.127 178.735 176.600 0.014 0.000 1.052 106 K CA 1.435 57.728 56.287 0.011 0.000 0.945 106 K CB -0.971 31.526 32.500 -0.005 0.000 0.722 106 K HN 0.364 nan 8.250 nan 0.000 0.443 107 E N 0.070 120.275 120.200 0.009 0.000 2.049 107 E HA -0.107 4.243 4.350 0.001 0.000 0.198 107 E C 1.370 177.984 176.600 0.023 0.000 1.007 107 E CA 2.167 58.577 56.400 0.015 0.000 0.809 107 E CB -0.144 29.566 29.700 0.016 0.000 0.749 107 E HN 0.562 nan 8.360 nan 0.000 0.450 108 G N -0.819 107.998 108.800 0.028 0.000 3.349 108 G HA2 0.354 4.314 3.960 0.001 0.000 0.155 108 G HA3 0.354 4.314 3.960 0.001 0.000 0.155 108 G C -0.864 174.062 174.900 0.044 0.000 1.219 108 G CA -0.438 44.684 45.100 0.036 0.000 1.356 108 G HN 0.056 nan 8.290 nan 0.000 0.687 109 K N -0.610 119.827 120.400 0.063 0.000 2.532 109 K HA 0.452 4.772 4.320 0.001 0.000 0.265 109 K C -1.260 175.434 176.600 0.156 0.000 0.948 109 K CA -0.922 55.423 56.287 0.097 0.000 0.842 109 K CB 2.478 35.079 32.500 0.169 0.000 1.392 109 K HN 0.334 nan 8.250 nan 0.000 0.436 110 F N 1.804 121.779 119.950 0.042 0.000 1.950 110 F HA -0.292 4.235 4.527 0.001 0.000 0.126 110 F C 0.483 176.314 175.800 0.052 0.000 0.984 110 F CA 1.029 59.061 58.000 0.054 0.000 0.596 110 F CB -0.638 38.370 39.000 0.013 0.000 0.680 110 F HN 0.360 nan 8.300 nan 0.000 0.750 111 Q N 4.737 124.694 119.800 0.260 0.000 2.433 111 Q HA 0.491 4.832 4.340 0.001 0.000 0.279 111 Q C -2.321 173.922 176.000 0.404 0.000 1.105 111 Q CA -2.196 53.765 55.803 0.264 0.000 0.815 111 Q CB 2.782 31.616 28.738 0.159 0.000 1.403 111 Q HN 0.117 nan 8.270 nan 0.000 0.435 112 P HA 0.007 nan 4.420 nan 0.000 0.276 112 P C 0.459 177.875 177.300 0.193 0.000 1.244 112 P CA -0.331 62.937 63.100 0.279 0.000 0.801 112 P CB 0.926 32.755 31.700 0.215 0.000 1.006 113 L N 1.522 122.851 121.223 0.176 0.000 2.129 113 L HA -0.176 4.164 4.340 0.001 0.000 0.212 113 L C 1.787 178.665 176.870 0.013 0.000 1.087 113 L CA 2.316 57.208 54.840 0.087 0.000 0.757 113 L CB -0.937 41.146 42.059 0.040 0.000 0.896 113 L HN 0.537 nan 8.230 nan 0.000 0.434 114 D N -1.610 118.802 120.400 0.019 0.000 2.310 114 D HA -0.254 4.386 4.640 0.001 0.000 0.212 114 D C 1.693 177.993 176.300 -0.001 0.000 0.965 114 D CA 0.762 54.758 54.000 -0.008 0.000 0.879 114 D CB -0.008 40.793 40.800 0.001 0.000 0.921 114 D HN 0.442 nan 8.370 nan 0.000 0.510 115 Q N -0.146 119.674 119.800 0.033 0.000 2.378 115 Q HA 0.092 4.432 4.340 0.001 0.000 0.216 115 Q C 2.097 178.119 176.000 0.036 0.000 0.892 115 Q CA -0.070 55.757 55.803 0.040 0.000 0.931 115 Q CB 1.031 29.812 28.738 0.072 0.000 1.086 115 Q HN 0.117 nan 8.270 nan 0.000 0.528 116 V N -0.606 119.327 119.914 0.031 0.000 2.403 116 V HA -0.021 4.099 4.120 0.001 0.000 0.239 116 V C 0.959 177.041 176.094 -0.020 0.000 1.041 116 V CA 0.687 63.010 62.300 0.038 0.000 1.051 116 V CB 0.269 32.126 31.823 0.055 0.000 0.704 116 V HN -0.037 nan 8.190 nan 0.000 0.472 117 V N 2.849 122.668 119.914 -0.158 0.000 2.054 117 V HA 0.179 4.300 4.120 0.001 0.000 0.243 117 V C -0.242 175.596 176.094 -0.426 0.000 1.480 117 V CA 0.240 62.237 62.300 -0.505 0.000 1.440 117 V CB -0.501 31.051 31.823 -0.452 0.000 1.489 117 V HN 0.224 nan 8.190 nan 0.000 0.502 118 V N 2.238 121.981 119.914 -0.285 0.000 2.531 118 V HA 0.588 4.708 4.120 0.001 0.000 0.301 118 V C -0.685 175.437 176.094 0.046 0.000 1.034 118 V CA -0.501 61.741 62.300 -0.097 0.000 0.865 118 V CB 2.254 34.071 31.823 -0.011 0.000 0.995 118 V HN 0.632 nan 8.190 nan 0.000 0.424 119 D N 3.025 123.467 120.400 0.070 0.000 2.478 119 D HA 0.306 4.946 4.640 0.001 0.000 0.240 119 D C 0.241 176.607 176.300 0.111 0.000 1.364 119 D CA -0.365 53.756 54.000 0.203 0.000 0.987 119 D CB 1.682 42.727 40.800 0.407 0.000 1.328 119 D HN 0.423 nan 8.370 nan 0.000 0.584 120 N N 1.205 119.948 118.700 0.072 0.000 2.331 120 N HA -0.061 4.680 4.740 0.001 0.000 0.180 120 N C 1.852 177.339 175.510 -0.039 0.000 1.019 120 N CA 0.656 53.715 53.050 0.015 0.000 0.881 120 N CB 0.340 38.832 38.487 0.009 0.000 0.972 120 N HN 0.234 nan 8.380 nan 0.000 0.435 121 V N -0.570 119.301 119.914 -0.071 0.000 2.346 121 V HA -0.001 4.120 4.120 0.001 0.000 0.244 121 V C 0.163 175.947 176.094 -0.516 0.000 1.037 121 V CA 1.084 63.190 62.300 -0.323 0.000 1.029 121 V CB -0.435 31.151 31.823 -0.395 0.000 0.663 121 V HN 0.084 nan 8.190 nan 0.000 0.454 122 F N 0.665 120.659 119.950 0.073 0.000 2.319 122 F HA 0.431 4.959 4.527 0.002 0.000 0.356 122 F C -1.914 173.912 175.800 0.044 0.000 1.100 122 F CA -2.279 55.763 58.000 0.069 0.000 1.220 122 F CB 0.662 39.720 39.000 0.096 0.000 1.506 122 F HN 0.076 nan 8.300 nan 0.000 0.512 123 P HA -0.084 nan 4.420 nan 0.000 0.230 123 P C 0.899 178.217 177.300 0.030 0.000 1.158 123 P CA 0.941 64.073 63.100 0.053 0.000 0.769 123 P CB 0.225 31.936 31.700 0.019 0.000 0.807 124 N N -0.426 118.309 118.700 0.059 0.000 2.434 124 N HA -0.031 4.709 4.740 0.001 0.000 0.196 124 N C 0.982 176.450 175.510 -0.070 0.000 1.183 124 N CA 0.336 53.379 53.050 -0.012 0.000 0.849 124 N CB -0.228 38.264 38.487 0.008 0.000 0.992 124 N HN 0.310 nan 8.380 nan 0.000 0.460 125 C N -1.336 117.933 119.300 -0.052 0.000 2.522 125 C HA 0.187 4.647 4.460 0.001 0.000 0.271 125 C C 2.315 177.188 174.990 -0.195 0.000 1.425 125 C CA -0.514 58.423 59.018 -0.134 0.000 1.751 125 C CB -1.568 26.052 27.740 -0.201 0.000 1.775 125 C HN 0.304 nan 8.230 nan 0.000 0.557 126 I N 1.426 121.900 120.570 -0.159 0.000 2.335 126 I HA -0.207 3.964 4.170 0.001 0.000 0.251 126 I C 2.599 178.611 176.117 -0.175 0.000 1.129 126 I CA 1.552 62.763 61.300 -0.149 0.000 1.402 126 I CB -0.478 37.456 38.000 -0.110 0.000 1.069 126 I HN 0.278 nan 8.210 nan 0.000 0.424 127 L N 0.036 121.108 121.223 -0.251 0.000 2.127 127 L HA -0.230 4.111 4.340 0.001 0.000 0.211 127 L C 2.465 179.192 176.870 -0.238 0.000 1.089 127 L CA 1.198 55.807 54.840 -0.385 0.000 0.757 127 L CB -0.524 41.063 42.059 -0.788 0.000 0.899 127 L HN 0.252 nan 8.230 nan 0.000 0.434 128 L N -1.118 119.996 121.223 -0.183 0.000 2.141 128 L HA -0.197 4.143 4.340 0.001 0.000 0.209 128 L C 2.238 179.049 176.870 -0.098 0.000 1.094 128 L CA 1.204 55.975 54.840 -0.115 0.000 0.763 128 L CB -0.408 41.577 42.059 -0.123 0.000 0.908 128 L HN 0.144 nan 8.230 nan 0.000 0.437 129 L N -0.827 120.329 121.223 -0.111 0.000 2.201 129 L HA -0.126 4.215 4.340 0.001 0.000 0.212 129 L C 1.911 178.747 176.870 -0.056 0.000 1.105 129 L CA 1.285 56.072 54.840 -0.089 0.000 0.775 129 L CB -0.483 41.523 42.059 -0.088 0.000 0.913 129 L HN 0.089 nan 8.230 nan 0.000 0.440 130 K N -0.089 120.288 120.400 -0.039 0.000 2.387 130 K HA 0.275 4.595 4.320 0.001 0.000 0.198 130 K C 0.319 176.940 176.600 0.035 0.000 1.022 130 K CA -0.074 56.213 56.287 -0.000 0.000 1.128 130 K CB -0.141 32.366 32.500 0.012 0.000 0.853 130 K HN 0.232 nan 8.250 nan 0.000 0.523 131 L N 3.670 124.908 121.223 0.025 0.000 2.485 131 L HA 0.035 4.376 4.340 0.001 0.000 0.275 131 L C -1.826 175.043 176.870 -0.001 0.000 1.207 131 L CA -1.359 53.502 54.840 0.035 0.000 0.855 131 L CB 0.018 42.082 42.059 0.008 0.000 1.114 131 L HN -0.052 nan 8.230 nan 0.000 0.485 132 P HA 0.149 nan 4.420 nan 0.000 0.282 132 P C 0.208 177.489 177.300 -0.032 0.000 1.262 132 P CA 0.023 63.111 63.100 -0.020 0.000 0.773 132 P CB 1.208 32.893 31.700 -0.024 0.000 0.879 133 G N 2.913 111.692 108.800 -0.034 0.000 2.326 133 G HA2 -0.246 3.715 3.960 0.001 0.000 0.286 133 G HA3 -0.246 3.715 3.960 0.001 0.000 0.286 133 G C 0.462 175.321 174.900 -0.069 0.000 1.096 133 G CA -0.021 45.054 45.100 -0.041 0.000 1.003 133 G HN 0.522 nan 8.290 nan 0.000 0.503 134 L N -0.498 120.675 121.223 -0.084 0.000 2.072 134 L HA 0.052 4.393 4.340 0.001 0.000 0.205 134 L C 3.210 179.967 176.870 -0.188 0.000 1.079 134 L CA 2.411 57.172 54.840 -0.132 0.000 0.752 134 L CB -0.564 41.420 42.059 -0.126 0.000 0.906 134 L HN 0.641 nan 8.230 nan 0.000 0.436 135 E N 0.587 120.690 120.200 -0.162 0.000 2.049 135 E HA -0.326 4.024 4.350 0.001 0.000 0.198 135 E C 2.110 178.348 176.600 -0.604 0.000 1.007 135 E CA 1.951 58.194 56.400 -0.262 0.000 0.809 135 E CB -0.622 28.994 29.700 -0.141 0.000 0.749 135 E HN 0.461 nan 8.360 nan 0.000 0.450 136 K N -0.956 119.244 120.400 -0.334 0.000 2.147 136 K HA -0.034 4.286 4.320 0.001 0.000 0.205 136 K C 2.285 178.864 176.600 -0.034 0.000 1.049 136 K CA 1.178 57.385 56.287 -0.132 0.000 0.936 136 K CB -0.189 32.332 32.500 0.036 0.000 0.722 136 K HN 0.245 nan 8.250 nan 0.000 0.446 137 L N 0.621 121.803 121.223 -0.069 0.000 2.023 137 L HA -0.133 4.208 4.340 0.001 0.000 0.205 137 L C 2.030 178.856 176.870 -0.073 0.000 1.073 137 L CA 1.390 56.218 54.840 -0.020 0.000 0.745 137 L CB -0.386 41.600 42.059 -0.123 0.000 0.900 137 L HN 0.102 nan 8.230 nan 0.000 0.435 138 L N -1.447 119.645 121.223 -0.218 0.000 2.187 138 L HA -0.277 4.064 4.340 0.001 0.000 0.213 138 L C 2.377 179.196 176.870 -0.086 0.000 1.100 138 L CA 1.095 55.785 54.840 -0.251 0.000 0.765 138 L CB -0.673 41.107 42.059 -0.464 0.000 0.904 138 L HN 0.410 nan 8.230 nan 0.000 0.437 139 H N -1.621 117.420 119.070 -0.048 0.000 2.390 139 H HA -0.203 4.354 4.556 0.001 0.000 0.298 139 H C 2.168 177.402 175.328 -0.156 0.000 1.106 139 H CA 1.284 57.281 56.048 -0.086 0.000 1.297 139 H CB 0.047 29.721 29.762 -0.147 0.000 1.375 139 H HN 0.434 nan 8.280 nan 0.000 0.509 140 H N -0.441 118.616 119.070 -0.022 0.000 2.387 140 H HA -0.073 4.483 4.556 0.001 0.000 0.299 140 H C 2.077 177.306 175.328 -0.165 0.000 1.090 140 H CA 1.828 57.808 56.048 -0.114 0.000 1.332 140 H CB 0.219 29.777 29.762 -0.340 0.000 1.386 140 H HN 0.402 nan 8.280 nan 0.000 0.516 141 V N -1.649 118.191 119.914 -0.123 0.000 3.477 141 V HA 0.228 4.348 4.120 0.001 0.000 0.297 141 V C 0.632 176.680 176.094 -0.077 0.000 1.433 141 V CA 0.416 62.639 62.300 -0.127 0.000 1.052 141 V CB 0.596 32.279 31.823 -0.233 0.000 0.895 141 V HN 0.288 nan 8.190 nan 0.000 0.438 142 T N -1.839 112.697 114.554 -0.029 0.000 2.900 142 T HA 0.692 5.042 4.350 0.001 0.000 0.295 142 T C -0.942 173.802 174.700 0.073 0.000 1.044 142 T CA -0.306 61.803 62.100 0.016 0.000 0.995 142 T CB 2.609 71.529 68.868 0.086 0.000 1.072 142 T HN 0.152 nan 8.240 nan 0.000 0.473 143 E N 1.820 122.038 120.200 0.030 0.000 2.194 143 E HA 0.348 4.699 4.350 0.001 0.000 0.284 143 E C -0.128 176.604 176.600 0.220 0.000 1.035 143 E CA -0.416 56.044 56.400 0.101 0.000 0.836 143 E CB 0.635 30.373 29.700 0.062 0.000 1.070 143 E HN 0.686 nan 8.360 nan 0.000 0.401 144 E N 1.759 122.143 120.200 0.306 0.000 2.277 144 E HA 0.731 5.082 4.350 0.001 0.000 0.266 144 E C -1.282 175.462 176.600 0.240 0.000 0.901 144 E CA -0.978 55.598 56.400 0.293 0.000 0.782 144 E CB 1.423 31.127 29.700 0.006 0.000 1.228 144 E HN 0.258 nan 8.360 nan 0.000 0.424 145 K N 0.409 120.897 120.400 0.146 0.000 2.464 145 K HA 0.740 5.061 4.320 0.001 0.000 0.253 145 K C -0.335 176.274 176.600 0.015 0.000 0.933 145 K CA -0.406 55.858 56.287 -0.038 0.000 0.801 145 K CB 1.693 33.984 32.500 -0.349 0.000 1.271 145 K HN 1.035 nan 8.250 nan 0.000 0.430 146 G N 1.159 109.953 108.800 -0.009 0.000 2.308 146 G HA2 0.271 4.232 3.960 0.001 0.000 0.288 146 G HA3 0.271 4.232 3.960 0.001 0.000 0.288 146 G C -1.940 172.944 174.900 -0.027 0.000 1.722 146 G CA -0.857 44.242 45.100 -0.002 0.000 0.924 146 G HN 0.712 nan 8.290 nan 0.000 0.732 147 N N 1.929 120.622 118.700 -0.011 0.000 2.426 147 N HA 0.617 5.357 4.740 0.001 0.000 0.275 147 N C -1.405 174.091 175.510 -0.024 0.000 1.019 147 N CA -1.079 51.962 53.050 -0.016 0.000 0.941 147 N CB 1.681 40.163 38.487 -0.007 0.000 1.123 147 N HN 0.487 nan 8.380 nan 0.000 0.486 154 K N 1.277 121.347 120.400 -0.549 0.000 2.443 154 K HA 0.404 4.724 4.320 0.001 0.000 0.252 154 K C -1.730 174.403 176.600 -0.778 0.000 0.933 154 K CA -0.423 55.489 56.287 -0.624 0.000 0.792 154 K CB 1.567 33.830 32.500 -0.396 0.000 1.185 154 K HN 0.035 nan 8.250 nan 0.000 0.425 155 Y N 2.449 122.574 120.300 -0.291 0.000 2.328 155 Y HA 0.366 4.916 4.550 0.001 0.000 0.337 155 Y C -0.287 175.511 175.900 -0.169 0.000 1.008 155 Y CA -0.766 57.268 58.100 -0.110 0.000 1.129 155 Y CB 1.003 39.505 38.460 0.069 0.000 1.185 155 Y HN 0.352 nan 8.280 nan 0.000 0.476 156 Y N 1.938 122.396 120.300 0.263 0.000 2.446 156 Y HA 0.524 5.074 4.550 0.001 0.000 0.345 156 Y C -0.109 175.710 175.900 -0.136 0.000 0.984 156 Y CA -1.321 56.828 58.100 0.082 0.000 1.058 156 Y CB 1.978 40.453 38.460 0.025 0.000 1.220 156 Y HN 0.370 nan 8.280 nan 0.000 0.455 157 K N 2.667 122.917 120.400 -0.250 0.000 2.443 157 K HA 0.215 4.536 4.320 0.001 0.000 0.252 157 K C -1.671 174.816 176.600 -0.188 0.000 0.933 157 K CA -0.952 55.047 56.287 -0.480 0.000 0.792 157 K CB 1.495 33.141 32.500 -1.424 0.000 1.185 157 K HN 0.821 nan 8.250 nan 0.000 0.425 158 Y N 2.498 122.699 120.300 -0.166 0.000 2.569 158 Y HA 0.031 4.582 4.550 0.001 0.000 0.332 158 Y C -0.195 175.655 175.900 -0.084 0.000 1.120 158 Y CA 0.719 58.759 58.100 -0.100 0.000 1.416 158 Y CB 0.731 39.147 38.460 -0.074 0.000 1.210 158 Y HN 0.407 nan 8.280 nan 0.000 0.528 159 S N 6.107 121.410 115.700 -0.662 0.000 2.433 159 S HA 0.237 4.707 4.470 0.001 0.000 0.310 159 S C 0.784 174.904 174.600 -0.801 0.000 1.097 159 S CA -0.833 57.037 58.200 -0.551 0.000 1.103 159 S CB 1.197 64.249 63.200 -0.247 0.000 0.992 159 S HN 0.973 nan 8.310 nan 0.000 0.469 160 K N 3.146 123.192 120.400 -0.591 0.000 2.062 160 K HA -0.084 4.236 4.320 0.001 0.000 0.205 160 K C 1.918 178.424 176.600 -0.156 0.000 1.051 160 K CA 1.696 57.771 56.287 -0.353 0.000 0.941 160 K CB -0.085 32.345 32.500 -0.116 0.000 0.719 160 K HN 0.879 nan 8.250 nan 0.000 0.440 161 E N 0.785 120.928 120.200 -0.096 0.000 2.070 161 E HA -0.253 4.097 4.350 0.001 0.000 0.197 161 E C 1.699 178.288 176.600 -0.019 0.000 1.004 161 E CA 1.456 57.848 56.400 -0.013 0.000 0.805 161 E CB -0.156 29.557 29.700 0.022 0.000 0.744 161 E HN 0.158 nan 8.360 nan 0.000 0.451 162 K N 0.230 120.605 120.400 -0.041 0.000 2.057 162 K HA -0.061 4.260 4.320 0.001 0.000 0.206 162 K C 2.377 179.009 176.600 0.054 0.000 1.050 162 K CA 1.765 58.055 56.287 0.005 0.000 0.935 162 K CB -0.196 32.291 32.500 -0.022 0.000 0.715 162 K HN 0.181 nan 8.250 nan 0.000 0.439 163 T N 2.086 116.642 114.554 0.003 0.000 2.674 163 T HA -0.110 4.240 4.350 0.001 0.000 0.265 163 T C 1.882 176.667 174.700 0.142 0.000 1.039 163 T CA 1.146 63.323 62.100 0.129 0.000 1.150 163 T CB -0.234 68.724 68.868 0.151 0.000 0.864 163 T HN 0.101 nan 8.240 nan 0.000 0.427 164 L N 0.315 121.495 121.223 -0.070 0.000 2.131 164 L HA -0.055 4.285 4.340 0.001 0.000 0.210 164 L C 2.621 179.261 176.870 -0.384 0.000 1.092 164 L CA 1.251 55.882 54.840 -0.350 0.000 0.759 164 L CB -0.458 41.145 42.059 -0.760 0.000 0.903 164 L HN 0.201 nan 8.230 nan 0.000 0.435 165 K N -0.931 119.374 120.400 -0.158 0.000 2.097 165 K HA -0.214 4.107 4.320 0.001 0.000 0.205 165 K C 1.937 178.593 176.600 0.093 0.000 1.050 165 K CA 1.551 57.848 56.287 0.017 0.000 0.938 165 K CB -0.218 32.341 32.500 0.098 0.000 0.718 165 K HN 0.314 nan 8.250 nan 0.000 0.442 166 W N 1.380 122.662 121.300 -0.030 0.000 2.418 166 W HA -0.060 4.601 4.660 0.001 0.000 0.292 166 W C 1.279 177.770 176.519 -0.047 0.000 1.213 166 W CA 0.920 58.258 57.345 -0.012 0.000 1.283 166 W CB -0.126 29.329 29.460 -0.008 0.000 1.119 166 W HN -0.104 nan 8.180 nan 0.000 0.542 167 L N 0.573 121.706 121.223 -0.150 0.000 2.141 167 L HA -0.159 4.182 4.340 0.001 0.000 0.209 167 L C 2.445 179.186 176.870 -0.216 0.000 1.094 167 L CA 1.885 56.548 54.840 -0.294 0.000 0.763 167 L CB -0.891 41.136 42.059 -0.053 0.000 0.908 167 L HN 0.014 nan 8.230 nan 0.000 0.437 168 E N 0.602 120.732 120.200 -0.118 0.000 2.085 168 E HA -0.239 4.111 4.350 0.001 0.000 0.194 168 E C 2.116 178.681 176.600 -0.059 0.000 0.994 168 E CA 1.399 57.788 56.400 -0.019 0.000 0.801 168 E CB 0.120 29.871 29.700 0.085 0.000 0.743 168 E HN 0.282 nan 8.360 nan 0.000 0.453 169 K N 0.044 120.370 120.400 -0.124 0.000 2.057 169 K HA -0.090 4.231 4.320 0.001 0.000 0.206 169 K C 2.161 178.630 176.600 -0.219 0.000 1.050 169 K CA 0.924 57.128 56.287 -0.139 0.000 0.935 169 K CB -0.024 32.398 32.500 -0.129 0.000 0.715 169 K HN 0.005 nan 8.250 nan 0.000 0.439 170 K N 0.885 121.049 120.400 -0.393 0.000 2.097 170 K HA -0.091 4.229 4.320 0.001 0.000 0.206 170 K C 2.142 178.638 176.600 -0.173 0.000 1.049 170 K CA 0.889 56.949 56.287 -0.378 0.000 0.933 170 K CB -0.323 31.822 32.500 -0.592 0.000 0.717 170 K HN -0.018 nan 8.250 nan 0.000 0.442 171 V N 2.281 122.125 119.914 -0.115 0.000 2.358 171 V HA -0.217 3.904 4.120 0.001 0.000 0.246 171 V C 1.760 177.847 176.094 -0.012 0.000 1.047 171 V CA 1.597 63.880 62.300 -0.028 0.000 1.035 171 V CB -0.478 31.360 31.823 0.024 0.000 0.658 171 V HN 0.293 nan 8.190 nan 0.000 0.452 172 N N -0.108 118.576 118.700 -0.025 0.000 2.188 172 N HA -0.172 4.568 4.740 0.001 0.000 0.184 172 N C 1.825 177.324 175.510 -0.018 0.000 1.018 172 N CA 1.194 54.238 53.050 -0.010 0.000 0.858 172 N CB -0.351 38.132 38.487 -0.007 0.000 0.989 172 N HN 0.583 nan 8.380 nan 0.000 0.426 173 Q N 0.266 120.040 119.800 -0.045 0.000 2.084 173 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 173 Q C 1.672 177.658 176.000 -0.023 0.000 0.978 173 Q CA 2.039 57.816 55.803 -0.043 0.000 0.844 173 Q CB -0.021 28.669 28.738 -0.079 0.000 0.898 173 Q HN 0.580 nan 8.270 nan 0.000 0.426 174 T N -2.615 111.927 114.554 -0.020 0.000 2.812 174 T HA -0.032 4.319 4.350 0.001 0.000 0.264 174 T C 1.887 176.603 174.700 0.027 0.000 1.042 174 T CA 0.980 63.083 62.100 0.005 0.000 1.140 174 T CB -0.590 68.282 68.868 0.008 0.000 0.870 174 T HN 0.093 nan 8.240 nan 0.000 0.445 175 V N 2.159 122.090 119.914 0.028 0.000 2.392 175 V HA -0.101 4.020 4.120 0.001 0.000 0.249 175 V C 3.208 179.314 176.094 0.020 0.000 1.059 175 V CA 1.714 64.035 62.300 0.034 0.000 1.051 175 V CB -1.318 30.525 31.823 0.034 0.000 0.658 175 V HN 0.701 nan 8.190 nan 0.000 0.455 176 A N -0.373 122.454 122.820 0.012 0.000 1.930 176 A HA -0.060 4.260 4.320 0.001 0.000 0.217 176 A C 2.343 179.932 177.584 0.008 0.000 1.175 176 A CA 1.917 53.959 52.037 0.007 0.000 0.627 176 A CB -0.590 18.413 19.000 0.004 0.000 0.815 176 A HN 0.578 nan 8.150 nan 0.000 0.443 177 A N -0.704 122.122 122.820 0.011 0.000 2.016 177 A HA 0.186 4.507 4.320 0.001 0.000 0.217 177 A C 2.080 179.674 177.584 0.017 0.000 1.162 177 A CA 1.028 53.073 52.037 0.013 0.000 0.662 177 A CB -0.417 18.590 19.000 0.013 0.000 0.812 177 A HN 0.438 nan 8.150 nan 0.000 0.450 178 L N -0.393 120.844 121.223 0.025 0.000 2.056 178 L HA -0.146 4.194 4.340 0.001 0.000 0.207 178 L C 3.193 180.060 176.870 -0.004 0.000 1.078 178 L CA 1.702 56.556 54.840 0.022 0.000 0.749 178 L CB -0.484 41.599 42.059 0.040 0.000 0.901 178 L HN 0.457 nan 8.230 nan 0.000 0.433 179 K N -0.147 120.250 120.400 -0.004 0.000 2.026 179 K HA -0.162 4.159 4.320 0.001 0.000 0.208 179 K C 2.022 178.617 176.600 -0.009 0.000 1.048 179 K CA 2.144 58.424 56.287 -0.011 0.000 0.929 179 K CB -1.761 30.735 32.500 -0.006 0.000 0.713 179 K HN 0.391 nan 8.250 nan 0.000 0.439 180 T N 0.297 114.849 114.554 -0.003 0.000 2.708 180 T HA -0.123 4.228 4.350 0.001 0.000 0.266 180 T C 2.388 177.087 174.700 -0.003 0.000 1.037 180 T CA 1.833 63.933 62.100 -0.001 0.000 1.146 180 T CB -0.902 67.969 68.868 0.003 0.000 0.865 180 T HN 0.808 nan 8.240 nan 0.000 0.435 181 N N 0.627 119.325 118.700 -0.002 0.000 2.459 181 N HA 0.101 4.842 4.740 0.001 0.000 0.181 181 N C 1.095 176.597 175.510 -0.013 0.000 1.046 181 N CA 1.422 54.470 53.050 -0.004 0.000 0.904 181 N CB -1.379 37.108 38.487 0.000 0.000 0.964 181 N HN 0.912 nan 8.380 nan 0.000 0.444 182 N N -1.096 117.592 118.700 -0.019 0.000 2.648 182 N HA -0.095 4.645 4.740 0.001 0.000 0.265 182 N C 1.046 176.529 175.510 -0.045 0.000 1.100 182 N CA 0.671 53.702 53.050 -0.031 0.000 0.715 182 N CB -2.281 36.191 38.487 -0.025 0.000 0.881 182 N HN 0.617 nan 8.380 nan 0.000 0.548 183 V N -0.782 119.095 119.914 -0.060 0.000 2.298 183 V HA 0.317 4.438 4.120 0.001 0.000 0.226 183 V C 1.200 177.205 176.094 -0.148 0.000 1.053 183 V CA 1.610 63.859 62.300 -0.085 0.000 1.029 183 V CB -0.221 31.566 31.823 -0.059 0.000 0.659 183 V HN 0.983 nan 8.190 nan 0.000 0.470 206 E N 1.002 121.209 120.200 0.013 0.000 2.107 206 E HA -0.182 4.168 4.350 0.001 0.000 0.191 206 E C 1.677 178.293 176.600 0.026 0.000 0.982 206 E CA 1.624 58.034 56.400 0.017 0.000 0.809 206 E CB 0.025 29.731 29.700 0.010 0.000 0.756 206 E HN 0.414 nan 8.360 nan 0.000 0.459 207 D N -0.416 119.995 120.400 0.018 0.000 2.084 207 D HA -0.217 4.423 4.640 0.001 0.000 0.194 207 D C 1.952 178.276 176.300 0.040 0.000 0.990 207 D CA 2.021 56.033 54.000 0.020 0.000 0.826 207 D CB -1.379 39.417 40.800 -0.007 0.000 0.971 207 D HN 0.380 nan 8.370 nan 0.000 0.453 208 Y N -2.802 117.514 120.300 0.026 0.000 2.457 208 Y HA 0.290 4.841 4.550 0.001 0.000 0.292 208 Y C 2.973 178.945 175.900 0.121 0.000 1.125 208 Y CA 0.984 59.114 58.100 0.051 0.000 1.254 208 Y CB -1.658 36.805 38.460 0.005 0.000 1.012 208 Y HN 0.701 nan 8.280 nan 0.000 0.555 209 I N 1.778 122.402 120.570 0.089 0.000 2.252 209 I HA 0.046 4.216 4.170 0.001 0.000 0.245 209 I C 2.620 178.811 176.117 0.124 0.000 1.102 209 I CA 2.548 63.904 61.300 0.093 0.000 1.385 209 I CB -1.925 36.110 38.000 0.060 0.000 1.064 209 I HN 0.513 nan 8.210 nan 0.000 0.414 210 R N -0.952 119.616 120.500 0.112 0.000 2.189 210 R HA -0.119 4.221 4.340 0.001 0.000 0.223 210 R C 2.135 178.541 176.300 0.177 0.000 1.092 210 R CA 1.486 57.653 56.100 0.110 0.000 0.989 210 R CB -1.830 28.511 30.300 0.068 0.000 0.876 210 R HN 0.911 nan 8.270 nan 0.000 0.457 211 Y N 0.201 120.536 120.300 0.058 0.000 2.231 211 Y HA 0.243 4.794 4.550 0.001 0.000 0.294 211 Y C 2.833 178.766 175.900 0.054 0.000 1.120 211 Y CA 0.840 58.968 58.100 0.048 0.000 1.141 211 Y CB -0.202 38.274 38.460 0.027 0.000 1.022 211 Y HN 0.319 nan 8.280 nan 0.000 0.523 212 A N -0.502 122.435 122.820 0.194 0.000 1.933 212 A HA -0.248 4.072 4.320 0.001 0.000 0.218 212 A C 2.241 179.860 177.584 0.058 0.000 1.175 212 A CA 1.863 53.962 52.037 0.105 0.000 0.628 212 A CB -1.252 17.815 19.000 0.111 0.000 0.814 212 A HN 0.722 nan 8.150 nan 0.000 0.444 213 H N -0.187 118.890 119.070 0.011 0.000 2.357 213 H HA -0.094 4.463 4.556 0.001 0.000 0.301 213 H C 2.190 177.502 175.328 -0.025 0.000 1.082 213 H CA 1.785 57.836 56.048 0.005 0.000 1.342 213 H CB -0.368 29.409 29.762 0.024 0.000 1.389 213 H HN 0.401 nan 8.280 nan 0.000 0.511 214 G N 0.856 109.655 108.800 -0.002 0.000 2.421 214 G HA2 -0.176 3.784 3.960 0.001 0.000 0.217 214 G HA3 -0.176 3.784 3.960 0.001 0.000 0.217 214 G C 1.822 176.611 174.900 -0.185 0.000 1.143 214 G CA 0.555 45.597 45.100 -0.096 0.000 0.784 214 G HN 0.380 nan 8.290 nan 0.000 0.541 215 L N 0.649 121.755 121.223 -0.195 0.000 2.044 215 L HA 0.159 4.499 4.340 0.001 0.000 0.205 215 L C 2.501 179.336 176.870 -0.058 0.000 1.075 215 L CA 1.091 55.839 54.840 -0.154 0.000 0.747 215 L CB -0.214 41.764 42.059 -0.134 0.000 0.903 215 L HN 0.049 nan 8.230 nan 0.000 0.435 216 I N -0.313 120.219 120.570 -0.064 0.000 2.493 216 I HA -0.191 3.980 4.170 0.001 0.000 0.254 216 I C 2.482 178.552 176.117 -0.079 0.000 1.160 216 I CA 1.518 62.797 61.300 -0.037 0.000 1.445 216 I CB -1.406 36.565 38.000 -0.049 0.000 1.086 216 I HN 0.483 nan 8.210 nan 0.000 0.433 217 S N -0.251 115.335 115.700 -0.190 0.000 2.547 217 S HA -0.122 4.349 4.470 0.001 0.000 0.235 217 S C 1.073 175.570 174.600 -0.171 0.000 0.980 217 S CA 0.723 58.806 58.200 -0.195 0.000 0.941 217 S CB -0.389 62.660 63.200 -0.252 0.000 0.763 217 S HN 0.311 nan 8.310 nan 0.000 0.532 218 D N -0.124 120.139 120.400 -0.229 0.000 2.336 218 D HA 0.249 4.889 4.640 0.001 0.000 0.228 218 D C -0.126 175.749 176.300 -0.710 0.000 1.120 218 D CA 0.243 54.001 54.000 -0.404 0.000 0.839 218 D CB 0.065 40.602 40.800 -0.437 0.000 0.932 218 D HN 0.579 nan 8.370 nan 0.000 0.509 219 Y N -0.770 119.349 120.300 -0.302 0.000 2.515 219 Y HA 0.277 4.828 4.550 0.001 0.000 0.267 219 Y C 0.406 176.211 175.900 -0.157 0.000 1.058 219 Y CA -0.616 57.233 58.100 -0.418 0.000 1.231 219 Y CB 0.644 38.401 38.460 -1.171 0.000 1.350 219 Y HN -0.132 nan 8.280 nan 0.000 0.554 220 I N -1.121 119.479 120.570 0.049 0.000 2.569 220 I HA 0.635 4.806 4.170 0.001 0.000 0.296 220 I C -2.850 173.292 176.117 0.042 0.000 1.028 220 I CA -2.691 58.685 61.300 0.127 0.000 1.082 220 I CB 1.972 40.093 38.000 0.202 0.000 1.264 220 I HN -0.298 nan 8.210 nan 0.000 0.429 221 P HA 0.104 nan 4.420 nan 0.000 0.269 221 P C 0.726 178.035 177.300 0.016 0.000 1.215 221 P CA -0.045 63.067 63.100 0.021 0.000 0.780 221 P CB 0.704 32.417 31.700 0.021 0.000 0.898 222 K N 3.242 123.646 120.400 0.006 0.000 2.107 222 K HA -0.237 4.084 4.320 0.001 0.000 0.211 222 K C 1.734 178.353 176.600 0.032 0.000 1.049 222 K CA 2.365 58.660 56.287 0.013 0.000 0.927 222 K CB -1.602 30.903 32.500 0.008 0.000 0.714 222 K HN 0.733 nan 8.250 nan 0.000 0.452 223 E N 0.443 120.660 120.200 0.029 0.000 2.085 223 E HA -0.160 4.191 4.350 0.001 0.000 0.194 223 E C 2.234 178.871 176.600 0.061 0.000 0.994 223 E CA 1.289 57.712 56.400 0.039 0.000 0.801 223 E CB -0.442 29.273 29.700 0.024 0.000 0.743 223 E HN 0.570 nan 8.360 nan 0.000 0.453 224 L N 1.115 122.376 121.223 0.062 0.000 2.109 224 L HA -0.123 4.217 4.340 0.001 0.000 0.207 224 L C 2.821 179.753 176.870 0.103 0.000 1.086 224 L CA 0.979 55.874 54.840 0.092 0.000 0.760 224 L CB -0.219 41.901 42.059 0.101 0.000 0.910 224 L HN 0.147 nan 8.230 nan 0.000 0.437 225 S N 0.026 115.773 115.700 0.078 0.000 2.365 225 S HA -0.281 4.189 4.470 0.001 0.000 0.225 225 S C 1.432 176.165 174.600 0.223 0.000 1.039 225 S CA 2.225 60.479 58.200 0.090 0.000 1.033 225 S CB -0.280 62.936 63.200 0.026 0.000 0.887 225 S HN 0.505 nan 8.310 nan 0.000 0.447 226 D N 0.504 120.994 120.400 0.151 0.000 2.117 226 D HA -0.068 4.573 4.640 0.001 0.000 0.197 226 D C 1.529 177.911 176.300 0.137 0.000 0.987 226 D CA 1.568 55.647 54.000 0.132 0.000 0.829 226 D CB -0.235 40.617 40.800 0.087 0.000 0.961 226 D HN 0.508 nan 8.370 nan 0.000 0.460 227 D N -0.264 120.219 120.400 0.138 0.000 2.178 227 D HA -0.071 4.570 4.640 0.001 0.000 0.202 227 D C 1.884 178.298 176.300 0.189 0.000 0.974 227 D CA 0.352 54.441 54.000 0.148 0.000 0.841 227 D CB 0.048 40.927 40.800 0.132 0.000 0.953 227 D HN 0.127 nan 8.370 nan 0.000 0.478 228 L N 0.538 121.886 121.223 0.209 0.000 2.056 228 L HA -0.178 4.163 4.340 0.001 0.000 0.207 228 L C 2.307 179.329 176.870 0.255 0.000 1.078 228 L CA 1.281 56.271 54.840 0.250 0.000 0.749 228 L CB -0.297 41.934 42.059 0.287 0.000 0.901 228 L HN 0.171 nan 8.230 nan 0.000 0.433 229 S N -0.256 115.543 115.700 0.163 0.000 2.368 229 S HA -0.195 4.276 4.470 0.001 0.000 0.224 229 S C 2.282 176.887 174.600 0.008 0.000 1.029 229 S CA 1.252 59.386 58.200 -0.110 0.000 0.988 229 S CB -0.561 62.502 63.200 -0.228 0.000 0.838 229 S HN 0.400 nan 8.310 nan 0.000 0.462 230 K N 0.529 120.973 120.400 0.074 0.000 2.211 230 K HA 0.121 4.441 4.320 0.001 0.000 0.203 230 K C 0.971 177.630 176.600 0.099 0.000 1.050 230 K CA 1.046 57.377 56.287 0.073 0.000 0.945 230 K CB -1.187 31.363 32.500 0.083 0.000 0.732 230 K HN 0.658 nan 8.250 nan 0.000 0.451 231 Y N 0.000 120.320 120.300 0.033 0.000 2.660 231 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 231 Y CA 0.000 58.123 58.100 0.039 0.000 1.940 231 Y CB 0.000 38.498 38.460 0.062 0.000 1.050 231 Y HN 0.000 nan 8.280 nan 0.000 0.758