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 2bfu_1_S DATA FIRST_RESID 1 DATA SEQUENCE GPVCAEASDV YSPCMIASTP PAPFSDVTAV TFDLINGKIT PVGDDNWNTH DATA SEQUENCE IYNPPIMNVL RTAAWKSGTI HVQLNVRGAG VKRADWDGQV FVYLRQSMNP DATA SEQUENCE ESYDARTFVI SQPGSAMLNF SFDIIGPNSG FEFAESPWAN QTTWYLECVA DATA SEQUENCE TNPRQIQQFE VNMRFDPNFR VAGNILMPPF PLSTETPPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.891 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 P HA 0.096 nan 4.420 nan 0.000 0.271 2 P C -0.634 176.656 177.300 -0.017 0.000 1.535 2 P CA -0.298 62.790 63.100 -0.021 0.000 0.820 2 P CB -0.776 30.910 31.700 -0.024 0.000 1.606 3 V N -2.769 117.138 119.914 -0.012 0.000 3.299 3 V HA 0.048 nan 4.120 nan 0.000 0.369 3 V C -0.135 175.953 176.094 -0.010 0.000 1.245 3 V CA -1.399 60.896 62.300 -0.009 0.000 1.459 3 V CB -2.910 28.910 31.823 -0.005 0.000 1.203 3 V HN -0.101 8.023 8.190 -0.011 0.060 0.451 4 C N 3.272 122.563 119.300 -0.014 0.000 2.596 4 C HA 0.023 nan 4.460 nan 0.000 0.414 4 C C 0.414 175.398 174.990 -0.010 0.000 1.396 4 C CA 1.365 60.374 59.018 -0.016 0.000 1.698 4 C CB -0.898 26.829 27.740 -0.023 0.000 2.572 4 C HN 0.266 8.364 8.230 -0.017 0.121 0.604 5 A N 4.588 127.405 122.820 -0.005 0.000 2.806 5 A HA 0.419 nan 4.320 nan 0.000 0.310 5 A C -0.910 176.678 177.584 0.006 0.000 1.169 5 A CA -0.163 51.874 52.037 -0.001 0.000 0.621 5 A CB 0.381 19.382 19.000 0.000 0.000 1.412 5 A HN 0.223 8.370 8.150 -0.005 0.000 0.576 6 E N 0.060 120.265 120.200 0.010 0.000 0.798 6 E HA -0.240 nan 4.350 nan 0.000 0.190 6 E C -0.755 175.861 176.600 0.027 0.000 0.482 6 E CA 0.072 56.482 56.400 0.017 0.000 0.438 6 E CB -0.751 28.958 29.700 0.014 0.000 1.041 6 E HN 0.128 8.493 8.360 0.007 0.000 0.238 7 A N 2.151 124.991 122.820 0.034 0.000 2.240 7 A HA 0.453 nan 4.320 nan 0.000 0.292 7 A C -0.434 177.204 177.584 0.090 0.000 1.121 7 A CA -0.365 51.706 52.037 0.057 0.000 0.851 7 A CB 1.216 20.241 19.000 0.042 0.000 1.167 7 A HN -0.047 8.120 8.150 0.028 0.000 0.503 8 S N -0.382 115.414 115.700 0.160 0.000 3.896 8 S HA 0.123 nan 4.470 nan 0.000 0.190 8 S C -0.273 174.404 174.600 0.128 0.000 1.171 8 S CA -0.447 57.840 58.200 0.145 0.000 1.368 8 S CB 0.138 63.385 63.200 0.079 0.000 1.688 8 S HN 0.716 9.150 8.310 0.207 0.000 0.791 9 D N 2.494 122.868 120.400 -0.042 0.000 2.046 9 D HA -0.286 nan 4.640 nan 0.000 0.194 9 D C -0.592 175.155 176.300 -0.921 0.000 1.341 9 D CA 0.894 54.678 54.000 -0.360 0.000 0.822 9 D CB -0.030 40.621 40.800 -0.249 0.000 1.363 9 D HN 0.083 8.462 8.370 0.015 0.000 0.573 10 V N -5.403 114.020 119.914 -0.819 0.000 2.612 10 V HA 0.316 nan 4.120 nan 0.000 0.301 10 V C -1.380 174.324 176.094 -0.649 0.000 1.046 10 V CA -0.713 61.176 62.300 -0.685 0.000 0.946 10 V CB 1.177 32.844 31.823 -0.261 0.000 1.003 10 V HN -0.221 7.655 8.190 -0.523 0.000 0.459 11 Y N 2.159 122.473 120.300 0.023 0.000 2.396 11 Y HA 0.369 nan 4.550 nan 0.000 0.332 11 Y C -0.572 175.341 175.900 0.023 0.000 1.034 11 Y CA -1.093 57.024 58.100 0.027 0.000 1.057 11 Y CB 1.824 40.304 38.460 0.033 0.000 1.220 11 Y HN -0.048 8.248 8.280 0.026 0.000 0.440 12 S N 2.035 117.828 115.700 0.155 0.000 2.704 12 S HA 0.632 nan 4.470 nan 0.000 0.305 12 S C -2.001 172.666 174.600 0.112 0.000 1.107 12 S CA -4.015 54.249 58.200 0.106 0.000 0.993 12 S CB 1.014 64.253 63.200 0.066 0.000 1.110 12 S HN 0.263 8.663 8.310 0.149 0.000 0.534 13 P HA 0.471 nan 4.420 nan 0.000 0.233 13 P C -1.657 175.702 177.300 0.100 0.000 1.158 13 P CA -0.128 63.037 63.100 0.108 0.000 0.759 13 P CB 1.832 33.608 31.700 0.127 0.000 1.654 14 C N -4.656 114.720 119.300 0.127 0.000 2.849 14 C HA 0.080 nan 4.460 nan 0.000 0.314 14 C C -1.836 173.236 174.990 0.136 0.000 4.476 14 C CA -0.349 58.718 59.018 0.082 0.000 1.261 14 C CB 0.802 28.540 27.740 -0.003 0.000 4.867 14 C HN 0.035 8.378 8.230 0.189 0.000 0.374 15 M N 0.464 120.017 119.600 -0.078 0.000 2.252 15 M HA 0.373 nan 4.480 nan 0.000 0.208 15 M C -1.369 174.916 176.300 -0.026 0.000 1.006 15 M CA 0.414 55.430 55.300 -0.474 0.000 1.596 15 M CB 2.152 34.469 32.600 -0.472 0.000 1.113 15 M HN -0.121 8.091 8.290 -0.129 0.000 0.799 16 I N -2.699 117.838 120.570 -0.054 0.000 2.739 16 I HA 0.162 nan 4.170 nan 0.000 0.287 16 I C -2.263 174.007 176.117 0.256 0.000 1.558 16 I CA 0.634 62.103 61.300 0.281 0.000 1.050 16 I CB 3.935 42.241 38.000 0.510 0.000 1.432 16 I HN -0.379 7.626 8.210 -0.343 0.000 0.432 17 A N 6.569 129.581 122.820 0.320 0.000 2.524 17 A HA 0.756 nan 4.320 nan 0.000 0.289 17 A C -2.509 175.353 177.584 0.462 0.000 1.248 17 A CA -1.155 51.109 52.037 0.378 0.000 0.712 17 A CB 3.849 23.090 19.000 0.402 0.000 1.312 17 A HN 0.364 8.729 8.150 0.358 0.000 0.441 18 S N -2.646 113.349 115.700 0.492 0.000 2.541 18 S HA 0.553 nan 4.470 nan 0.000 0.271 18 S C -0.573 174.147 174.600 0.200 0.000 1.133 18 S CA -1.158 57.286 58.200 0.408 0.000 0.876 18 S CB 2.752 66.042 63.200 0.149 0.000 1.105 18 S HN -0.267 8.350 8.310 0.511 0.000 0.470 19 T N 5.758 120.379 114.554 0.111 0.000 2.825 19 T HA 0.159 nan 4.350 nan 0.000 0.270 19 T C -1.742 172.570 174.700 -0.647 0.000 0.919 19 T CA -1.235 60.569 62.100 -0.493 0.000 1.159 19 T CB -1.768 67.152 68.868 0.087 0.000 0.889 19 T HN 0.507 8.883 8.240 0.350 0.074 0.565 20 P HA -0.164 nan 4.420 nan 0.000 0.288 20 P C -1.693 174.989 177.300 -1.029 0.000 1.767 20 P CA -0.208 62.131 63.100 -1.268 0.000 1.492 20 P CB -0.564 29.954 31.700 -1.970 0.000 0.770 21 P HA -0.164 nan 4.420 nan 0.000 0.274 21 P C -2.029 175.212 177.300 -0.098 0.000 1.248 21 P CA 0.583 63.460 63.100 -0.370 0.000 0.827 21 P CB 0.583 32.201 31.700 -0.136 0.000 0.972 22 A N -3.176 119.650 122.820 0.010 0.000 3.024 22 A HA 0.048 nan 4.320 nan 0.000 0.251 22 A C -1.851 175.752 177.584 0.031 0.000 1.267 22 A CA -0.482 51.584 52.037 0.048 0.000 1.050 22 A CB -0.710 18.296 19.000 0.009 0.000 1.400 22 A HN 0.163 8.302 8.150 -0.018 0.000 0.756 23 P HA -0.285 nan 4.420 nan 0.000 0.297 23 P C -0.600 176.794 177.300 0.157 0.000 1.931 23 P CA 0.458 63.603 63.100 0.075 0.000 1.738 23 P CB -0.222 31.515 31.700 0.062 0.000 0.295 24 F N -2.931 116.994 119.950 -0.041 0.000 2.182 24 F HA -0.370 nan 4.527 nan 0.000 0.320 24 F C 0.104 175.885 175.800 -0.031 0.000 1.254 24 F CA 0.259 58.230 58.000 -0.049 0.000 0.920 24 F CB -0.006 38.946 39.000 -0.080 0.000 4.124 24 F HN 0.083 8.519 8.300 0.226 0.000 0.152 25 S N 1.774 117.013 115.700 -0.768 0.000 3.831 25 S HA 0.157 nan 4.470 nan 0.000 0.222 25 S C -1.271 173.074 174.600 -0.425 0.000 1.036 25 S CA -0.447 57.464 58.200 -0.483 0.000 1.519 25 S CB 1.751 64.745 63.200 -0.343 0.000 1.039 25 S HN 0.166 7.429 8.310 -1.745 0.000 0.690 26 D N 2.521 122.750 120.400 -0.285 0.000 2.198 26 D HA 0.117 nan 4.640 nan 0.000 0.245 26 D C -0.486 175.741 176.300 -0.121 0.000 1.079 26 D CA -0.649 53.251 54.000 -0.167 0.000 0.854 26 D CB 1.017 41.759 40.800 -0.097 0.000 1.148 26 D HN -0.107 8.108 8.370 -0.258 0.000 0.456 27 V N 3.031 122.911 119.914 -0.055 0.000 3.205 27 V HA -0.420 nan 4.120 nan 0.000 0.275 27 V C -0.015 176.122 176.094 0.072 0.000 1.469 27 V CA 1.284 63.603 62.300 0.032 0.000 1.464 27 V CB -0.721 31.127 31.823 0.042 0.000 0.804 27 V HN 0.582 8.735 8.190 -0.061 0.000 0.417 28 T N 6.045 120.699 114.554 0.165 0.000 2.412 28 T HA 0.298 nan 4.350 nan 0.000 0.202 28 T C -2.141 172.692 174.700 0.222 0.000 0.848 28 T CA -1.874 60.346 62.100 0.200 0.000 1.196 28 T CB 2.123 71.172 68.868 0.302 0.000 2.323 28 T HN 0.074 8.447 8.240 0.223 0.000 0.482 29 A N -0.870 122.071 122.820 0.202 0.000 2.598 29 A HA -0.009 nan 4.320 nan 0.000 0.302 29 A C -2.522 174.835 177.584 -0.377 0.000 0.955 29 A CA 0.184 52.240 52.037 0.031 0.000 0.734 29 A CB 1.653 20.696 19.000 0.073 0.000 1.192 29 A HN -0.360 7.933 8.150 0.237 0.000 0.391 30 V N 1.252 120.682 119.914 -0.806 0.000 2.408 30 V HA 0.168 nan 4.120 nan 0.000 0.267 30 V C -1.677 173.832 176.094 -0.974 0.000 1.047 30 V CA -0.658 60.921 62.300 -1.202 0.000 0.937 30 V CB 1.717 32.500 31.823 -1.733 0.000 0.999 30 V HN 0.269 8.053 8.190 -0.677 0.000 0.472 31 T N 10.700 124.855 114.554 -0.665 0.000 3.332 31 T HA 0.467 nan 4.350 nan 0.000 0.385 31 T C -1.069 173.467 174.700 -0.273 0.000 1.695 31 T CA -1.992 59.839 62.100 -0.450 0.000 1.397 31 T CB -1.118 67.600 68.868 -0.250 0.000 1.100 31 T HN 0.253 8.165 8.240 -0.548 0.000 0.669 32 F N 3.300 123.164 119.950 -0.144 0.000 2.461 32 F HA 0.548 nan 4.527 nan 0.000 0.337 32 F C -1.485 174.386 175.800 0.118 0.000 1.079 32 F CA -2.983 54.981 58.000 -0.060 0.000 1.032 32 F CB 1.648 40.592 39.000 -0.094 0.000 1.327 32 F HN -0.329 7.331 8.300 -1.067 0.000 0.491 33 D N -2.090 118.596 120.400 0.477 0.000 2.389 33 D HA -0.068 nan 4.640 nan 0.000 0.247 33 D C -0.645 175.846 176.300 0.318 0.000 1.128 33 D CA 0.378 54.714 54.000 0.558 0.000 0.884 33 D CB 0.506 41.508 40.800 0.336 0.000 1.194 33 D HN 0.186 8.645 8.370 0.326 0.107 0.441 34 L N 7.015 128.392 121.223 0.257 0.000 2.990 34 L HA 0.108 nan 4.340 nan 0.000 0.231 34 L C -1.338 175.661 176.870 0.215 0.000 1.341 34 L CA -0.719 54.268 54.840 0.245 0.000 1.208 34 L CB -0.812 41.481 42.059 0.389 0.000 1.571 34 L HN 0.482 8.769 8.230 0.164 0.041 0.453 35 I N -6.325 114.327 120.570 0.138 0.000 3.606 35 I HA -0.012 nan 4.170 nan 0.000 0.251 35 I C -1.835 174.363 176.117 0.135 0.000 1.040 35 I CA 0.497 61.891 61.300 0.157 0.000 1.439 35 I CB 0.964 39.104 38.000 0.233 0.000 2.216 35 I HN -0.699 7.735 8.210 0.098 -0.165 0.399 36 N N 0.552 119.322 118.700 0.116 0.000 2.934 36 N HA 0.005 nan 4.740 nan 0.000 0.253 36 N C -0.012 175.558 175.510 0.099 0.000 1.466 36 N CA -0.410 52.718 53.050 0.129 0.000 0.858 36 N CB 2.607 41.230 38.487 0.227 0.000 1.459 36 N HN -0.132 8.560 8.380 0.082 -0.262 0.532 37 G N -1.236 107.633 108.800 0.116 0.000 2.596 37 G HA2 -0.501 nan 3.960 nan 0.000 0.304 37 G HA3 -0.501 nan 3.960 nan 0.000 0.304 37 G C -0.468 174.471 174.900 0.065 0.000 1.189 37 G CA 0.757 45.912 45.100 0.093 0.000 0.986 37 G HN 0.254 8.629 8.290 0.141 0.000 0.548 38 K N 4.290 124.728 120.400 0.063 0.000 2.351 38 K HA -0.069 nan 4.320 nan 0.000 0.287 38 K C -0.382 176.266 176.600 0.079 0.000 1.068 38 K CA -0.133 56.186 56.287 0.054 0.000 0.998 38 K CB -0.496 32.030 32.500 0.043 0.000 0.968 38 K HN 0.157 8.444 8.250 0.063 0.000 0.464 39 I N -1.684 118.918 120.570 0.053 0.000 3.914 39 I HA 0.212 nan 4.170 nan 0.000 0.333 39 I C -0.651 175.507 176.117 0.068 0.000 1.449 39 I CA -0.702 60.626 61.300 0.045 0.000 1.135 39 I CB 0.516 38.500 38.000 -0.026 0.000 1.073 39 I HN -0.401 7.828 8.210 0.032 0.000 0.401 40 T N 0.272 114.873 114.554 0.077 0.000 2.932 40 T HA 0.475 nan 4.350 nan 0.000 0.289 40 T C -2.268 172.459 174.700 0.045 0.000 1.039 40 T CA -1.744 60.406 62.100 0.083 0.000 1.024 40 T CB 1.844 70.738 68.868 0.044 0.000 1.090 40 T HN -0.321 7.955 8.240 0.059 0.000 0.496 41 P HA 0.447 nan 4.420 nan 0.000 0.329 41 P C -1.628 175.627 177.300 -0.075 0.000 1.319 41 P CA -0.658 62.376 63.100 -0.110 0.000 0.742 41 P CB 1.100 32.639 31.700 -0.269 0.000 1.564 42 V N -5.766 114.098 119.914 -0.082 0.000 2.925 42 V HA 0.316 nan 4.120 nan 0.000 0.311 42 V C -0.499 175.594 176.094 -0.001 0.000 1.104 42 V CA -0.994 61.283 62.300 -0.038 0.000 0.954 42 V CB 2.201 33.992 31.823 -0.052 0.000 1.022 42 V HN 0.031 8.150 8.190 -0.118 0.000 0.427 43 G N 4.892 113.707 108.800 0.025 0.000 2.545 43 G HA2 -0.206 nan 3.960 nan 0.000 0.240 43 G HA3 -0.206 nan 3.960 nan 0.000 0.240 43 G C -0.927 174.036 174.900 0.105 0.000 1.172 43 G CA 0.041 45.172 45.100 0.052 0.000 0.949 43 G HN 0.051 8.352 8.290 0.018 0.000 0.574 44 D N 5.597 126.089 120.400 0.153 0.000 2.551 44 D HA 0.146 nan 4.640 nan 0.000 0.223 44 D C -0.424 176.115 176.300 0.399 0.000 1.144 44 D CA -0.990 53.148 54.000 0.230 0.000 1.025 44 D CB -0.790 40.136 40.800 0.210 0.000 1.085 44 D HN 0.238 8.690 8.370 0.137 0.000 0.506 45 D N 4.631 125.240 120.400 0.347 0.000 2.125 45 D HA -0.104 nan 4.640 nan 0.000 0.266 45 D C 0.493 177.144 176.300 0.584 0.000 1.124 45 D CA 0.843 55.185 54.000 0.571 0.000 0.913 45 D CB 0.362 41.329 40.800 0.277 0.000 0.964 45 D HN -0.005 8.443 8.370 0.227 0.058 0.370 46 N N -2.164 116.728 118.700 0.321 0.000 2.693 46 N HA -0.226 nan 4.740 nan 0.000 0.249 46 N C 0.014 175.565 175.510 0.068 0.000 1.119 46 N CA 0.879 54.020 53.050 0.151 0.000 0.717 46 N CB -0.577 37.952 38.487 0.070 0.000 1.071 46 N HN 0.120 8.658 8.380 0.263 0.000 0.555 47 W N -3.219 118.098 121.300 0.028 0.000 2.737 47 W HA 0.014 nan 4.660 nan 0.000 0.262 47 W C -0.241 176.326 176.519 0.080 0.000 1.282 47 W CA 0.690 58.061 57.345 0.042 0.000 1.386 47 W CB 0.274 29.779 29.460 0.074 0.000 1.099 47 W HN -0.286 8.215 8.180 0.641 0.064 0.621 48 N N -2.605 116.265 118.700 0.284 0.000 2.413 48 N HA -0.216 nan 4.740 nan 0.000 0.282 48 N C -1.509 174.122 175.510 0.202 0.000 1.368 48 N CA -0.020 53.145 53.050 0.191 0.000 0.627 48 N CB 0.074 38.673 38.487 0.187 0.000 0.899 48 N HN -0.421 8.097 8.380 0.302 0.043 0.517 49 T N 0.242 114.873 114.554 0.128 0.000 3.162 49 T HA -0.106 nan 4.350 nan 0.000 0.264 49 T C 0.359 175.057 174.700 -0.003 0.000 0.959 49 T CA -0.220 61.926 62.100 0.076 0.000 1.118 49 T CB -0.727 68.161 68.868 0.033 0.000 0.979 49 T HN 0.080 8.383 8.240 0.105 0.000 0.679 50 H N 7.257 126.299 119.070 -0.047 0.000 3.224 50 H HA -0.023 nan 4.556 nan 0.000 0.265 50 H C -0.930 174.084 175.328 -0.523 0.000 1.461 50 H CA -0.942 55.048 56.048 -0.096 0.000 1.509 50 H CB -0.612 29.213 29.762 0.105 0.000 1.686 50 H HN 0.256 8.653 8.280 0.202 0.005 0.514 51 I N 5.080 125.457 120.570 -0.321 0.000 2.533 51 I HA -0.310 nan 4.170 nan 0.000 0.284 51 I C -0.923 174.941 176.117 -0.422 0.000 1.109 51 I CA 0.703 61.772 61.300 -0.385 0.000 1.412 51 I CB -0.081 37.823 38.000 -0.159 0.000 1.396 51 I HN -0.558 7.519 8.210 -0.206 0.009 0.543 52 Y N 6.026 126.368 120.300 0.070 0.000 2.453 52 Y HA 0.071 nan 4.550 nan 0.000 0.326 52 Y C -0.222 175.711 175.900 0.055 0.000 1.186 52 Y CA -2.295 55.846 58.100 0.068 0.000 1.200 52 Y CB 2.108 40.609 38.460 0.068 0.000 1.247 52 Y HN -0.002 7.885 8.280 -0.656 0.000 0.482 53 N N 0.390 119.216 118.700 0.210 0.000 3.228 53 N HA 0.250 nan 4.740 nan 0.000 0.289 53 N C -2.337 173.246 175.510 0.122 0.000 1.419 53 N CA -1.345 51.788 53.050 0.140 0.000 1.088 53 N CB -0.678 37.886 38.487 0.128 0.000 1.357 53 N HN 0.371 8.914 8.380 0.271 0.000 0.504 54 P HA 0.216 nan 4.420 nan 0.000 0.269 54 P C -0.593 176.736 177.300 0.049 0.000 1.217 54 P CA -1.312 61.841 63.100 0.089 0.000 0.783 54 P CB -0.368 31.391 31.700 0.099 0.000 0.898 55 P HA -0.168 nan 4.420 nan 0.000 0.205 55 P C 1.090 178.354 177.300 -0.060 0.000 1.193 55 P CA 2.884 65.965 63.100 -0.031 0.000 0.929 55 P CB -0.212 31.458 31.700 -0.050 0.000 0.772 56 I N -6.298 114.230 120.570 -0.071 0.000 2.916 56 I HA -0.214 nan 4.170 nan 0.000 0.267 56 I C 1.432 177.567 176.117 0.030 0.000 1.263 56 I CA 1.776 63.022 61.300 -0.089 0.000 1.471 56 I CB -1.211 36.765 38.000 -0.041 0.000 1.089 56 I HN -0.068 8.111 8.210 -0.051 0.000 0.468 57 M N 1.321 120.946 119.600 0.041 0.000 2.276 57 M HA -0.279 nan 4.480 nan 0.000 0.262 57 M C 1.465 177.816 176.300 0.085 0.000 1.098 57 M CA 3.622 58.968 55.300 0.076 0.000 1.167 57 M CB 0.098 32.744 32.600 0.077 0.000 1.337 57 M HN -0.722 7.500 8.290 0.030 0.085 0.446 58 N N -0.077 118.669 118.700 0.076 0.000 2.289 58 N HA -0.238 nan 4.740 nan 0.000 0.184 58 N C 1.950 177.507 175.510 0.079 0.000 1.016 58 N CA 3.206 56.316 53.050 0.100 0.000 0.872 58 N CB 0.066 38.624 38.487 0.117 0.000 0.973 58 N HN 0.115 8.435 8.380 0.060 0.097 0.433 59 V N -0.425 119.512 119.914 0.039 0.000 2.380 59 V HA -0.442 nan 4.120 nan 0.000 0.251 59 V C 2.343 178.500 176.094 0.105 0.000 1.063 59 V CA 3.747 66.060 62.300 0.022 0.000 1.055 59 V CB -0.855 30.929 31.823 -0.064 0.000 0.657 59 V HN -0.594 7.618 8.190 0.018 -0.012 0.455 60 L N -1.734 119.575 121.223 0.143 0.000 1.976 60 L HA -0.468 nan 4.340 nan 0.000 0.209 60 L C 1.988 178.992 176.870 0.223 0.000 1.071 60 L CA 2.965 57.928 54.840 0.206 0.000 0.746 60 L CB -0.498 41.669 42.059 0.180 0.000 0.890 60 L HN -0.602 7.582 8.230 0.117 0.117 0.432 61 R N -2.434 118.175 120.500 0.181 0.000 2.154 61 R HA -0.327 nan 4.340 nan 0.000 0.248 61 R C 1.070 177.500 176.300 0.216 0.000 1.155 61 R CA 3.081 59.298 56.100 0.195 0.000 0.979 61 R CB 0.189 30.592 30.300 0.172 0.000 0.869 61 R HN 0.235 8.438 8.270 0.150 0.157 0.452 62 T N -7.554 107.090 114.554 0.151 0.000 3.316 62 T HA 0.307 nan 4.350 nan 0.000 0.253 62 T C -1.868 172.857 174.700 0.042 0.000 0.995 62 T CA -1.792 60.356 62.100 0.081 0.000 1.031 62 T CB -0.402 68.457 68.868 -0.015 0.000 1.125 62 T HN -0.147 7.905 8.240 0.136 0.270 0.539 63 A N 1.104 123.971 122.820 0.078 0.000 2.763 63 A HA 0.458 nan 4.320 nan 0.000 0.325 63 A C -1.199 176.205 177.584 -0.300 0.000 1.209 63 A CA -1.322 50.729 52.037 0.022 0.000 0.764 63 A CB 0.846 19.957 19.000 0.183 0.000 1.120 63 A HN -0.393 7.810 8.150 0.189 0.060 0.463 64 A N 4.120 126.482 122.820 -0.763 0.000 1.830 64 A HA -0.112 nan 4.320 nan 0.000 0.214 64 A C -0.452 176.523 177.584 -1.016 0.000 1.218 64 A CA 1.507 52.470 52.037 -1.790 0.000 0.628 64 A CB 0.064 18.246 19.000 -1.363 0.000 0.860 64 A HN 0.219 7.989 8.150 -0.465 0.101 0.454 65 W N -3.451 117.686 121.300 -0.271 0.000 2.308 65 W HA -0.194 nan 4.660 nan 0.000 0.324 65 W C -1.147 175.425 176.519 0.087 0.000 1.387 65 W CA -0.684 56.676 57.345 0.025 0.000 1.250 65 W CB -0.158 29.366 29.460 0.108 0.000 1.257 65 W HN -0.448 7.473 8.180 -0.433 0.000 0.554 66 K N 4.198 124.804 120.400 0.343 0.000 2.621 66 K HA 0.256 nan 4.320 nan 0.000 0.233 66 K C -2.043 174.541 176.600 -0.027 0.000 0.972 66 K CA -0.987 55.442 56.287 0.236 0.000 0.988 66 K CB 1.952 34.665 32.500 0.355 0.000 1.187 66 K HN -0.515 7.972 8.250 0.395 0.000 0.471 67 S N 4.341 119.832 115.700 -0.348 0.000 2.530 67 S HA 0.155 nan 4.470 nan 0.000 0.322 67 S C -1.707 172.458 174.600 -0.725 0.000 1.085 67 S CA -1.310 56.386 58.200 -0.841 0.000 1.096 67 S CB 1.284 63.157 63.200 -2.210 0.000 0.988 67 S HN 0.180 8.413 8.310 -0.129 0.000 0.466 68 G N 4.191 112.349 108.800 -1.069 0.000 2.220 68 G HA2 -0.095 nan 3.960 nan 0.000 0.232 68 G HA3 -0.095 nan 3.960 nan 0.000 0.232 68 G C -1.157 172.393 174.900 -2.250 0.000 1.680 68 G CA -0.249 43.769 45.100 -1.804 0.000 0.922 68 G HN -0.333 7.455 8.290 -0.837 0.000 0.723 69 T N 2.261 116.163 114.554 -1.086 0.000 2.923 69 T HA -0.143 nan 4.350 nan 0.000 0.309 69 T C -0.935 173.303 174.700 -0.770 0.000 1.059 69 T CA 1.256 62.935 62.100 -0.702 0.000 1.133 69 T CB 0.079 68.774 68.868 -0.287 0.000 1.053 69 T HN 0.106 7.922 8.240 -0.707 0.000 0.530 70 I N 2.212 122.318 120.570 -0.772 0.000 2.802 70 I HA 0.254 nan 4.170 nan 0.000 0.298 70 I C -2.050 173.784 176.117 -0.473 0.000 1.176 70 I CA -0.583 60.285 61.300 -0.719 0.000 1.025 70 I CB 4.497 41.970 38.000 -0.879 0.000 1.243 70 I HN 0.133 7.942 8.210 -0.668 0.000 0.424 71 H N 2.306 121.295 119.070 -0.135 0.000 2.348 71 H HA 0.247 nan 4.556 nan 0.000 0.232 71 H C -1.347 174.044 175.328 0.104 0.000 1.419 71 H CA -1.939 54.117 56.048 0.015 0.000 1.416 71 H CB -1.237 28.570 29.762 0.075 0.000 1.510 71 H HN 0.167 8.375 8.280 -0.287 -0.100 0.507 72 V N 1.906 121.968 119.914 0.247 0.000 2.999 72 V HA 0.014 nan 4.120 nan 0.000 0.307 72 V C -1.044 175.161 176.094 0.185 0.000 1.084 72 V CA 1.064 63.505 62.300 0.236 0.000 1.155 72 V CB 0.126 32.157 31.823 0.348 0.000 0.975 72 V HN 0.155 8.470 8.190 0.207 0.000 0.490 73 Q N 1.262 121.111 119.800 0.082 0.000 2.685 73 Q HA 0.841 nan 4.340 nan 0.000 0.301 73 Q C -2.598 173.417 176.000 0.024 0.000 0.924 73 Q CA -0.864 54.926 55.803 -0.021 0.000 0.755 73 Q CB 3.658 32.373 28.738 -0.038 0.000 1.470 73 Q HN -0.230 8.105 8.270 0.109 0.000 0.434 74 L N -2.787 118.427 121.223 -0.015 0.000 2.409 74 L HA 0.668 nan 4.340 nan 0.000 0.255 74 L C -2.743 174.127 176.870 0.000 0.000 1.027 74 L CA -0.892 53.984 54.840 0.060 0.000 0.834 74 L CB 3.757 45.880 42.059 0.106 0.000 1.426 74 L HN 0.146 8.324 8.230 -0.087 0.000 0.411 75 N N -1.159 117.560 118.700 0.031 0.000 3.171 75 N HA 0.364 nan 4.740 nan 0.000 0.239 75 N C -2.673 172.823 175.510 -0.022 0.000 1.275 75 N CA -0.170 52.865 53.050 -0.026 0.000 0.920 75 N CB 4.092 42.555 38.487 -0.040 0.000 1.554 75 N HN -0.458 7.986 8.380 0.107 0.000 0.504 76 V N -3.669 116.200 119.914 -0.075 0.000 2.960 76 V HA 0.717 nan 4.120 nan 0.000 0.315 76 V C -1.164 174.892 176.094 -0.063 0.000 1.087 76 V CA -2.829 59.407 62.300 -0.106 0.000 0.982 76 V CB 2.470 34.173 31.823 -0.200 0.000 1.039 76 V HN 0.007 8.242 8.190 -0.083 -0.095 0.437 77 R N 1.127 121.605 120.500 -0.036 0.000 2.599 77 R HA 0.515 nan 4.340 nan 0.000 0.295 77 R C -1.035 175.284 176.300 0.032 0.000 0.963 77 R CA -1.156 54.940 56.100 -0.007 0.000 0.883 77 R CB 3.667 33.972 30.300 0.008 0.000 1.171 77 R HN 0.385 8.528 8.270 -0.053 0.095 0.450 78 G N 0.882 109.713 108.800 0.052 0.000 3.377 78 G HA2 0.351 nan 3.960 nan 0.000 0.182 78 G HA3 0.351 nan 3.960 nan 0.000 0.182 78 G C -2.334 172.616 174.900 0.084 0.000 1.166 78 G CA -0.140 45.038 45.100 0.130 0.000 0.771 78 G HN 0.216 8.514 8.290 0.014 0.000 0.701 79 A N -1.039 121.850 122.820 0.115 0.000 2.765 79 A HA 0.293 nan 4.320 nan 0.000 0.305 79 A C -0.170 177.454 177.584 0.066 0.000 1.229 79 A CA 0.233 52.310 52.037 0.068 0.000 0.653 79 A CB 0.826 19.859 19.000 0.056 0.000 1.375 79 A HN 0.142 8.413 8.150 0.202 0.000 0.540 80 G N -0.220 108.607 108.800 0.046 0.000 3.458 80 G HA2 0.042 nan 3.960 nan 0.000 0.256 80 G HA3 0.042 nan 3.960 nan 0.000 0.256 80 G C -0.764 174.170 174.900 0.056 0.000 0.938 80 G CA -0.144 44.979 45.100 0.037 0.000 1.890 80 G HN 0.080 8.392 8.290 0.036 0.000 0.639 81 V N -1.791 118.182 119.914 0.099 0.000 2.250 81 V HA 0.267 nan 4.120 nan 0.000 0.268 81 V C -0.311 175.880 176.094 0.162 0.000 1.043 81 V CA -2.489 59.891 62.300 0.133 0.000 0.814 81 V CB -0.040 31.898 31.823 0.192 0.000 1.072 81 V HN -0.649 7.530 8.190 0.113 0.079 0.451 82 K N 4.528 124.986 120.400 0.098 0.000 2.572 82 K HA -0.228 nan 4.320 nan 0.000 0.273 82 K C 0.610 177.287 176.600 0.128 0.000 0.990 82 K CA 0.955 57.290 56.287 0.080 0.000 1.097 82 K CB 0.286 32.819 32.500 0.055 0.000 0.819 82 K HN 0.137 8.430 8.250 0.072 0.000 0.482 83 R N 1.890 122.435 120.500 0.075 0.000 2.267 83 R HA -0.278 nan 4.340 nan 0.000 0.259 83 R C 0.677 177.075 176.300 0.163 0.000 1.192 83 R CA 2.399 58.544 56.100 0.075 0.000 1.013 83 R CB -0.607 29.689 30.300 -0.007 0.000 0.877 83 R HN 0.433 8.718 8.270 0.026 0.000 0.474 84 A N -2.526 120.367 122.820 0.122 0.000 1.973 84 A HA 0.194 nan 4.320 nan 0.000 0.210 84 A C 0.748 178.392 177.584 0.101 0.000 1.200 84 A CA 1.289 53.386 52.037 0.100 0.000 0.707 84 A CB 0.420 19.455 19.000 0.058 0.000 0.862 84 A HN -0.354 7.783 8.150 0.093 0.068 0.461 85 D N -0.326 120.136 120.400 0.103 0.000 3.038 85 D HA 0.058 nan 4.640 nan 0.000 0.243 85 D C -1.872 174.504 176.300 0.127 0.000 1.245 85 D CA 0.306 54.353 54.000 0.077 0.000 0.871 85 D CB -1.661 39.174 40.800 0.059 0.000 1.089 85 D HN 0.371 8.705 8.370 0.102 0.097 0.464 86 W N -0.800 120.491 121.300 -0.014 0.000 3.047 86 W HA 0.136 nan 4.660 nan 0.000 0.341 86 W C -1.902 174.606 176.519 -0.018 0.000 1.225 86 W CA -0.783 56.551 57.345 -0.019 0.000 1.150 86 W CB 3.340 32.786 29.460 -0.023 0.000 1.470 86 W HN -0.468 7.665 8.180 0.150 0.137 0.578 87 D N 1.041 120.574 120.400 -1.445 0.000 2.795 87 D HA -0.027 nan 4.640 nan 0.000 0.123 87 D C -1.381 174.247 176.300 -1.120 0.000 0.983 87 D CA 0.711 54.224 54.000 -0.811 0.000 1.597 87 D CB 0.682 41.276 40.800 -0.343 0.000 1.993 87 D HN -0.107 6.566 8.370 -2.829 0.000 0.797 88 G N 2.188 110.594 108.800 -0.658 0.000 4.040 88 G HA2 0.193 nan 3.960 nan 0.000 0.328 88 G HA3 0.193 nan 3.960 nan 0.000 0.328 88 G C -1.590 173.405 174.900 0.159 0.000 1.503 88 G CA -0.192 44.754 45.100 -0.257 0.000 0.909 88 G HN -0.271 8.239 8.290 0.366 0.000 0.495 89 Q N 2.636 122.413 119.800 -0.039 0.000 2.544 89 Q HA 0.165 nan 4.340 nan 0.000 0.194 89 Q C -1.314 174.570 176.000 -0.192 0.000 1.104 89 Q CA 0.288 56.033 55.803 -0.097 0.000 1.131 89 Q CB 1.371 30.006 28.738 -0.173 0.000 1.210 89 Q HN -0.041 8.150 8.270 -0.132 0.000 0.639 90 V N -1.201 118.500 119.914 -0.354 0.000 3.001 90 V HA 0.102 nan 4.120 nan 0.000 0.265 90 V C -2.166 173.726 176.094 -0.338 0.000 1.881 90 V CA -0.414 61.658 62.300 -0.379 0.000 0.928 90 V CB 2.358 34.144 31.823 -0.063 0.000 1.374 90 V HN -0.097 7.875 8.190 -0.363 0.000 0.440 91 F N -1.676 118.339 119.950 0.109 0.000 2.881 91 F HA 0.334 nan 4.527 nan 0.000 0.348 91 F C -1.106 174.491 175.800 -0.338 0.000 1.240 91 F CA -2.461 55.500 58.000 -0.064 0.000 1.130 91 F CB 0.401 39.407 39.000 0.011 0.000 1.417 91 F HN -0.094 8.383 8.300 0.296 0.000 0.585 92 V N 3.492 123.393 119.914 -0.022 0.000 3.178 92 V HA -0.123 nan 4.120 nan 0.000 0.306 92 V C -0.492 175.322 176.094 -0.466 0.000 1.107 92 V CA 1.386 63.662 62.300 -0.039 0.000 1.195 92 V CB 0.984 32.889 31.823 0.136 0.000 0.993 92 V HN 0.858 8.986 8.190 0.083 0.112 0.493 93 Y N 0.155 120.581 120.300 0.208 0.000 2.911 93 Y HA 0.035 nan 4.550 nan 0.000 0.257 93 Y C -2.016 173.989 175.900 0.174 0.000 0.920 93 Y CA -1.023 57.163 58.100 0.144 0.000 1.134 93 Y CB 0.087 38.583 38.460 0.060 0.000 1.200 93 Y HN -0.343 8.068 8.280 0.217 0.000 0.625 94 L N -5.419 115.999 121.223 0.325 0.000 2.456 94 L HA 0.127 nan 4.340 nan 0.000 0.272 94 L C -1.107 175.933 176.870 0.284 0.000 1.189 94 L CA -0.106 54.946 54.840 0.353 0.000 0.846 94 L CB 0.484 42.823 42.059 0.467 0.000 1.111 94 L HN -0.534 7.885 8.230 0.316 0.000 0.475 95 R N 1.663 122.315 120.500 0.253 0.000 3.278 95 R HA 0.245 nan 4.340 nan 0.000 0.256 95 R C -1.122 175.230 176.300 0.087 0.000 1.230 95 R CA -0.448 55.731 56.100 0.132 0.000 1.006 95 R CB 1.887 32.259 30.300 0.120 0.000 1.440 95 R HN -0.086 8.378 8.270 0.324 0.000 0.449 96 Q N -1.549 118.261 119.800 0.016 0.000 2.175 96 Q HA 0.275 nan 4.340 nan 0.000 0.225 96 Q C -0.509 175.665 176.000 0.289 0.000 0.837 96 Q CA 0.954 56.744 55.803 -0.023 0.000 1.032 96 Q CB 0.379 28.922 28.738 -0.327 0.000 1.137 96 Q HN 0.582 8.843 8.270 -0.015 0.000 0.483 97 S N -0.879 114.979 115.700 0.263 0.000 6.009 97 S HA -0.034 nan 4.470 nan 0.000 0.104 97 S C -1.220 173.241 174.600 -0.231 0.000 1.171 97 S CA 0.605 58.777 58.200 -0.047 0.000 1.364 97 S CB 0.794 63.979 63.200 -0.025 0.000 1.747 97 S HN -0.048 8.394 8.310 0.219 0.000 0.498 98 M N 0.005 119.544 119.600 -0.102 0.000 4.047 98 M HA -0.320 nan 4.480 nan 0.000 0.157 98 M C -2.296 173.929 176.300 -0.126 0.000 1.532 98 M CA 1.397 56.631 55.300 -0.109 0.000 1.097 98 M CB -0.129 32.387 32.600 -0.140 0.000 1.346 98 M HN -0.350 7.914 8.290 -0.043 0.000 0.190 99 N N 0.041 118.675 118.700 -0.110 0.000 3.951 99 N HA 0.180 nan 4.740 nan 0.000 0.222 99 N C -2.806 172.630 175.510 -0.124 0.000 1.352 99 N CA -1.083 51.899 53.050 -0.113 0.000 0.852 99 N CB -0.538 37.885 38.487 -0.106 0.000 1.444 99 N HN -0.304 8.016 8.380 -0.100 0.000 0.473 100 P HA -0.070 nan 4.420 nan 0.000 0.261 100 P C -1.348 175.867 177.300 -0.143 0.000 1.297 100 P CA 1.192 64.220 63.100 -0.119 0.000 0.757 100 P CB -0.093 31.552 31.700 -0.093 0.000 1.149 101 E N -3.305 116.798 120.200 -0.161 0.000 4.448 101 E HA 0.103 nan 4.350 nan 0.000 0.159 101 E C -1.026 175.430 176.600 -0.240 0.000 1.117 101 E CA -1.306 54.978 56.400 -0.193 0.000 0.873 101 E CB 1.419 31.041 29.700 -0.130 0.000 1.896 101 E HN -0.789 7.481 8.360 -0.152 -0.001 0.412 102 S N -1.759 113.836 115.700 -0.175 0.000 2.687 102 S HA -0.338 nan 4.470 nan 0.000 0.635 102 S C -1.889 172.610 174.600 -0.167 0.000 3.241 102 S CA 1.704 59.834 58.200 -0.116 0.000 3.447 102 S CB 0.140 63.301 63.200 -0.065 0.000 0.333 102 S HN 0.197 8.385 8.310 -0.134 0.042 1.796 103 Y N -0.780 119.498 120.300 -0.038 0.000 2.262 103 Y HA 0.021 nan 4.550 nan 0.000 0.317 103 Y C -1.548 174.343 175.900 -0.015 0.000 1.230 103 Y CA -0.967 57.113 58.100 -0.033 0.000 1.166 103 Y CB 2.593 41.035 38.460 -0.028 0.000 1.254 103 Y HN -0.038 8.300 8.280 0.097 0.000 0.405 104 D N 3.004 123.495 120.400 0.151 0.000 2.493 104 D HA -0.100 nan 4.640 nan 0.000 0.240 104 D C -0.501 175.874 176.300 0.126 0.000 1.142 104 D CA 0.103 54.184 54.000 0.135 0.000 0.872 104 D CB 0.720 41.616 40.800 0.161 0.000 1.173 104 D HN -0.225 8.219 8.370 0.124 0.000 0.467 105 A N 5.088 127.967 122.820 0.098 0.000 1.848 105 A HA -0.341 nan 4.320 nan 0.000 0.217 105 A C -0.021 177.621 177.584 0.097 0.000 1.220 105 A CA 2.014 54.093 52.037 0.070 0.000 0.645 105 A CB 0.275 19.306 19.000 0.051 0.000 0.842 105 A HN 0.649 8.852 8.150 0.089 0.000 0.451 106 R N -0.582 120.009 120.500 0.153 0.000 2.923 106 R HA 0.293 nan 4.340 nan 0.000 0.252 106 R C -1.359 175.012 176.300 0.118 0.000 1.130 106 R CA -1.296 54.882 56.100 0.129 0.000 1.043 106 R CB 2.689 33.104 30.300 0.192 0.000 1.205 106 R HN 0.118 8.398 8.270 0.199 0.109 0.495 107 T N -0.699 113.832 114.554 -0.039 0.000 2.804 107 T HA 0.435 nan 4.350 nan 0.000 0.290 107 T C -1.352 173.201 174.700 -0.246 0.000 1.099 107 T CA -1.141 60.823 62.100 -0.227 0.000 1.011 107 T CB 2.663 71.393 68.868 -0.231 0.000 1.291 107 T HN -0.067 8.106 8.240 -0.111 0.000 0.523 108 F N -0.062 119.765 119.950 -0.204 0.000 2.680 108 F HA 0.085 nan 4.527 nan 0.000 0.315 108 F C -1.143 174.630 175.800 -0.044 0.000 1.099 108 F CA -0.990 56.957 58.000 -0.089 0.000 1.033 108 F CB 3.441 42.375 39.000 -0.109 0.000 1.285 108 F HN 0.022 8.143 8.300 -0.288 0.006 0.457 109 V N 5.103 125.274 119.914 0.429 0.000 4.056 109 V HA -0.113 nan 4.120 nan 0.000 0.293 109 V C -1.145 174.997 176.094 0.080 0.000 1.051 109 V CA 1.106 63.532 62.300 0.210 0.000 1.099 109 V CB 0.514 32.452 31.823 0.191 0.000 1.176 109 V HN 0.453 9.092 8.190 0.748 0.000 0.469 110 I N -2.337 118.264 120.570 0.052 0.000 1.556 110 I HA -0.191 nan 4.170 nan 0.000 0.310 110 I C -1.208 174.932 176.117 0.038 0.000 3.205 110 I CA -0.051 61.257 61.300 0.014 0.000 1.061 110 I CB 0.306 38.298 38.000 -0.013 0.000 2.589 110 I HN -0.136 8.120 8.210 0.076 0.000 0.697 111 S N -1.545 114.181 115.700 0.044 0.000 2.130 111 S HA -0.341 nan 4.470 nan 0.000 0.254 111 S C -1.457 173.283 174.600 0.234 0.000 1.284 111 S CA 0.552 58.802 58.200 0.084 0.000 1.237 111 S CB -0.572 62.665 63.200 0.062 0.000 1.537 111 S HN 0.336 8.664 8.310 0.031 0.000 0.622 112 Q N -0.906 119.034 119.800 0.233 0.000 2.427 112 Q HA 0.476 nan 4.340 nan 0.000 0.232 112 Q C -2.422 173.624 176.000 0.076 0.000 1.018 112 Q CA -2.315 53.647 55.803 0.265 0.000 0.965 112 Q CB -0.260 28.471 28.738 -0.011 0.000 1.232 112 Q HN -0.535 7.806 8.270 0.119 0.000 0.510 113 P HA -0.213 nan 4.420 nan 0.000 0.297 113 P C -0.162 176.382 177.300 -1.259 0.000 1.937 113 P CA 0.687 62.487 63.100 -2.167 0.000 1.719 113 P CB 0.336 31.376 31.700 -1.100 0.000 0.362 114 G N -2.406 105.858 108.800 -0.892 0.000 2.547 114 G HA2 -0.198 nan 3.960 nan 0.000 0.214 114 G HA3 -0.198 nan 3.960 nan 0.000 0.214 114 G C 0.308 175.094 174.900 -0.189 0.000 1.254 114 G CA 0.801 45.733 45.100 -0.279 0.000 0.817 114 G HN 0.187 7.871 8.290 -1.010 0.000 0.551 115 S N 2.826 118.411 115.700 -0.192 0.000 3.455 115 S HA -0.081 nan 4.470 nan 0.000 0.288 115 S C -1.542 172.969 174.600 -0.148 0.000 1.231 115 S CA -0.152 57.965 58.200 -0.139 0.000 1.031 115 S CB -0.564 62.565 63.200 -0.119 0.000 1.570 115 S HN -0.166 8.010 8.310 -0.223 0.000 0.519 116 A N 6.723 129.464 122.820 -0.132 0.000 2.409 116 A HA 0.447 nan 4.320 nan 0.000 0.300 116 A C -1.378 176.140 177.584 -0.110 0.000 1.273 116 A CA -1.301 50.662 52.037 -0.123 0.000 0.774 116 A CB 1.443 20.375 19.000 -0.112 0.000 1.144 116 A HN 0.091 8.126 8.150 -0.121 0.041 0.472 117 M N 1.502 121.030 119.600 -0.120 0.000 1.928 117 M HA 0.644 nan 4.480 nan 0.000 0.181 117 M C -1.131 175.058 176.300 -0.186 0.000 1.134 117 M CA -0.213 55.009 55.300 -0.129 0.000 1.127 117 M CB 1.030 33.554 32.600 -0.127 0.000 1.067 117 M HN 0.035 8.250 8.290 -0.124 0.000 0.595 118 L N -6.313 114.774 121.223 -0.227 0.000 2.948 118 L HA 0.302 nan 4.340 nan 0.000 0.248 118 L C -2.920 173.769 176.870 -0.302 0.000 0.977 118 L CA 0.667 55.281 54.840 -0.377 0.000 1.002 118 L CB 3.584 45.362 42.059 -0.468 0.000 1.519 118 L HN 0.114 8.234 8.230 -0.182 0.000 0.422 119 N N 1.765 120.279 118.700 -0.309 0.000 2.600 119 N HA 0.624 nan 4.740 nan 0.000 0.272 119 N C -1.894 173.659 175.510 0.071 0.000 1.095 119 N CA -0.115 52.871 53.050 -0.106 0.000 0.993 119 N CB 2.768 41.216 38.487 -0.064 0.000 1.603 119 N HN -0.108 8.033 8.380 -0.397 0.000 0.526 120 F N 1.661 121.634 119.950 0.037 0.000 4.063 120 F HA 0.550 nan 4.527 nan 0.000 0.330 120 F C -2.624 173.202 175.800 0.043 0.000 1.176 120 F CA -1.802 56.227 58.000 0.048 0.000 0.895 120 F CB 0.950 40.064 39.000 0.190 0.000 1.770 120 F HN 0.947 9.521 8.300 0.457 0.000 0.517 121 S N -0.565 115.063 115.700 -0.120 0.000 2.543 121 S HA 0.352 nan 4.470 nan 0.000 0.274 121 S C -1.937 172.309 174.600 -0.590 0.000 1.149 121 S CA -0.003 58.021 58.200 -0.293 0.000 0.866 121 S CB 2.614 65.778 63.200 -0.059 0.000 1.111 121 S HN -0.225 7.803 8.310 -0.470 0.000 0.457 122 F N 1.073 120.723 119.950 -0.500 0.000 2.382 122 F HA 0.285 nan 4.527 nan 0.000 0.361 122 F C -1.306 174.283 175.800 -0.351 0.000 1.109 122 F CA -1.845 55.884 58.000 -0.451 0.000 1.031 122 F CB 1.968 40.591 39.000 -0.629 0.000 1.234 122 F HN -0.017 7.870 8.300 -0.688 0.000 0.445 123 D N 5.740 126.189 120.400 0.081 0.000 2.383 123 D HA -0.199 nan 4.640 nan 0.000 0.275 123 D C -0.408 175.992 176.300 0.167 0.000 1.344 123 D CA 0.007 54.028 54.000 0.035 0.000 0.984 123 D CB -0.187 40.630 40.800 0.029 0.000 1.104 123 D HN 0.128 8.539 8.370 0.069 0.000 0.524 124 I N 3.201 123.815 120.570 0.073 0.000 3.138 124 I HA 0.065 nan 4.170 nan 0.000 0.288 124 I C -1.086 175.076 176.117 0.075 0.000 1.148 124 I CA 0.087 61.492 61.300 0.176 0.000 1.315 124 I CB 0.859 38.811 38.000 -0.079 0.000 1.426 124 I HN -0.052 8.089 8.210 -0.112 0.002 0.615 125 I N 0.258 120.902 120.570 0.124 0.000 3.079 125 I HA 0.188 nan 4.170 nan 0.000 0.327 125 I C -2.553 173.685 176.117 0.203 0.000 1.558 125 I CA -1.251 60.122 61.300 0.121 0.000 0.948 125 I CB 3.467 41.538 38.000 0.117 0.000 1.213 125 I HN 0.134 8.472 8.210 0.213 0.000 0.460 126 G N -2.781 106.157 108.800 0.231 0.000 2.356 126 G HA2 0.233 nan 3.960 nan 0.000 0.294 126 G HA3 0.233 nan 3.960 nan 0.000 0.294 126 G C -3.311 171.674 174.900 0.141 0.000 1.423 126 G CA 0.250 45.487 45.100 0.229 0.000 0.806 126 G HN -0.751 7.666 8.290 0.211 0.000 0.527 127 P HA 0.043 nan 4.420 nan 0.000 0.204 127 P C -0.701 176.560 177.300 -0.064 0.000 1.180 127 P CA 0.213 63.310 63.100 -0.005 0.000 0.897 127 P CB 1.256 32.931 31.700 -0.042 0.000 0.737 128 N N -0.650 117.979 118.700 -0.119 0.000 2.356 128 N HA -0.252 nan 4.740 nan 0.000 0.252 128 N C 0.064 175.489 175.510 -0.142 0.000 1.241 128 N CA 0.657 53.587 53.050 -0.199 0.000 0.861 128 N CB -0.165 38.200 38.487 -0.204 0.000 1.075 128 N HN -0.242 8.085 8.380 -0.089 0.000 0.461 129 S N 3.890 119.470 115.700 -0.199 0.000 3.410 129 S HA -0.457 nan 4.470 nan 0.000 0.369 129 S C 0.087 174.456 174.600 -0.385 0.000 0.961 129 S CA 1.090 59.117 58.200 -0.288 0.000 1.248 129 S CB -1.862 61.129 63.200 -0.348 0.000 0.914 129 S HN 0.614 8.805 8.310 -0.198 0.000 0.497 130 G N -4.423 104.271 108.800 -0.176 0.000 2.230 130 G HA2 -0.463 nan 3.960 nan 0.000 0.270 130 G HA3 -0.463 nan 3.960 nan 0.000 0.270 130 G C -0.750 174.405 174.900 0.426 0.000 0.987 130 G CA 1.066 46.167 45.100 0.002 0.000 0.664 130 G HN 0.090 8.315 8.290 -0.125 -0.010 0.539 131 F N -0.894 119.094 119.950 0.063 0.000 2.579 131 F HA 0.282 nan 4.527 nan 0.000 0.324 131 F C -2.302 173.596 175.800 0.162 0.000 1.058 131 F CA -1.601 56.476 58.000 0.128 0.000 0.944 131 F CB 3.547 42.642 39.000 0.160 0.000 1.245 131 F HN -0.327 7.915 8.300 0.051 0.088 0.477 132 E N -2.913 117.523 120.200 0.394 0.000 2.476 132 E HA 0.408 nan 4.350 nan 0.000 0.246 132 E C -2.323 174.527 176.600 0.417 0.000 0.872 132 E CA -2.162 54.421 56.400 0.306 0.000 0.867 132 E CB 3.137 32.950 29.700 0.188 0.000 1.533 132 E HN -0.237 8.365 8.360 0.403 0.000 0.399 133 F N -2.717 117.274 119.950 0.068 0.000 2.780 133 F HA -0.033 nan 4.527 nan 0.000 0.320 133 F C -1.555 174.243 175.800 -0.003 0.000 1.118 133 F CA 0.407 58.423 58.000 0.027 0.000 0.964 133 F CB 3.342 42.335 39.000 -0.012 0.000 1.249 133 F HN 0.057 8.481 8.300 0.208 0.000 0.455 134 A N 4.087 126.403 122.820 -0.841 0.000 2.261 134 A HA -0.353 nan 4.320 nan 0.000 0.316 134 A C 0.489 177.943 177.584 -0.217 0.000 0.935 134 A CA 1.400 53.062 52.037 -0.625 0.000 1.322 134 A CB -0.989 17.448 19.000 -0.938 0.000 0.711 134 A HN 0.673 7.733 8.150 -1.817 0.000 0.346 135 E N 2.183 122.312 120.200 -0.118 0.000 1.745 135 E HA -0.544 nan 4.350 nan 0.000 0.166 135 E C -0.678 175.933 176.600 0.018 0.000 1.247 135 E CA 1.174 57.556 56.400 -0.029 0.000 0.566 135 E CB -2.365 27.323 29.700 -0.020 0.000 1.034 135 E HN 0.163 8.433 8.360 -0.151 0.000 0.278 136 S N 0.672 116.411 115.700 0.065 0.000 2.416 136 S HA 0.234 nan 4.470 nan 0.000 0.287 136 S C -0.513 174.174 174.600 0.144 0.000 1.139 136 S CA -2.197 56.075 58.200 0.120 0.000 1.058 136 S CB 0.053 63.362 63.200 0.182 0.000 0.967 136 S HN -0.463 7.901 8.310 0.069 -0.013 0.495 137 P HA -0.284 nan 4.420 nan 0.000 0.225 137 P C -1.309 176.100 177.300 0.181 0.000 1.138 137 P CA 1.166 64.331 63.100 0.107 0.000 0.784 137 P CB -0.144 31.585 31.700 0.048 0.000 0.753 138 W N -0.120 121.208 121.300 0.047 0.000 2.433 138 W HA -0.184 nan 4.660 nan 0.000 0.331 138 W C -0.970 175.577 176.519 0.046 0.000 1.110 138 W CA -0.486 56.891 57.345 0.054 0.000 1.450 138 W CB -0.077 29.431 29.460 0.080 0.000 1.348 138 W HN -0.370 7.959 8.180 0.386 0.082 0.415 139 A N 4.728 127.986 122.820 0.730 0.000 4.109 139 A HA -0.473 nan 4.320 nan 0.000 0.250 139 A C -0.856 176.845 177.584 0.195 0.000 0.772 139 A CA 0.745 53.025 52.037 0.405 0.000 1.320 139 A CB -0.717 18.439 19.000 0.261 0.000 1.076 139 A HN 0.503 9.026 8.150 0.620 0.000 0.723 140 N N -5.220 113.585 118.700 0.176 0.000 5.205 140 N HA -0.151 nan 4.740 nan 0.000 0.388 140 N C -2.455 173.092 175.510 0.062 0.000 1.844 140 N CA 0.218 53.327 53.050 0.099 0.000 2.513 140 N CB 0.215 38.739 38.487 0.062 0.000 0.529 140 N HN -0.047 8.341 8.380 0.238 0.134 0.582 141 Q N -0.608 119.209 119.800 0.029 0.000 3.078 141 Q HA 0.573 nan 4.340 nan 0.000 0.348 141 Q C -2.371 173.597 176.000 -0.053 0.000 0.861 141 Q CA -0.736 55.058 55.803 -0.015 0.000 0.822 141 Q CB 3.048 31.781 28.738 -0.007 0.000 1.395 141 Q HN 0.261 8.546 8.270 0.025 0.000 0.497 142 T N -1.328 113.159 114.554 -0.111 0.000 2.658 142 T HA 0.451 nan 4.350 nan 0.000 0.305 142 T C -1.915 172.630 174.700 -0.258 0.000 1.551 142 T CA 0.130 62.152 62.100 -0.130 0.000 0.985 142 T CB 1.317 70.096 68.868 -0.150 0.000 1.731 142 T HN 0.317 8.469 8.240 -0.148 0.000 0.486 143 T N 2.143 116.492 114.554 -0.343 0.000 2.693 143 T HA 0.291 nan 4.350 nan 0.000 0.304 143 T C -1.689 172.377 174.700 -1.058 0.000 1.471 143 T CA -0.362 61.333 62.100 -0.675 0.000 0.993 143 T CB 2.527 71.084 68.868 -0.517 0.000 1.554 143 T HN 0.416 8.396 8.240 -0.202 0.139 0.496 144 W N -0.160 120.647 121.300 -0.822 0.000 2.238 144 W HA 0.278 nan 4.660 nan 0.000 0.321 144 W C -0.357 175.531 176.519 -1.051 0.000 1.293 144 W CA 0.020 56.902 57.345 -0.773 0.000 1.204 144 W CB 0.781 29.931 29.460 -0.517 0.000 1.167 144 W HN 0.234 8.024 8.180 -0.649 0.000 0.553 145 Y N -0.340 120.123 120.300 0.271 0.000 2.914 145 Y HA 0.673 nan 4.550 nan 0.000 0.327 145 Y C -2.142 173.943 175.900 0.308 0.000 1.440 145 Y CA -1.076 57.181 58.100 0.262 0.000 1.086 145 Y CB 3.425 41.979 38.460 0.156 0.000 1.544 145 Y HN -0.116 8.265 8.280 0.168 0.000 0.442 146 L N -1.244 120.280 121.223 0.501 0.000 2.591 146 L HA 0.232 nan 4.340 nan 0.000 0.257 146 L C -2.206 174.776 176.870 0.185 0.000 0.935 146 L CA -0.631 54.433 54.840 0.373 0.000 0.873 146 L CB 4.389 46.703 42.059 0.425 0.000 1.397 146 L HN -0.267 8.295 8.230 0.554 0.000 0.414 147 E N 2.760 123.057 120.200 0.162 0.000 2.028 147 E HA 0.164 nan 4.350 nan 0.000 0.266 147 E C -0.147 176.501 176.600 0.080 0.000 0.962 147 E CA -1.876 54.562 56.400 0.064 0.000 0.784 147 E CB -0.738 29.076 29.700 0.190 0.000 1.114 147 E HN 0.179 8.577 8.360 0.249 0.111 0.414 148 C N 7.987 127.163 119.300 -0.208 0.000 2.158 148 C HA 0.311 nan 4.460 nan 0.000 0.350 148 C C 0.110 175.066 174.990 -0.057 0.000 1.064 148 C CA -2.386 56.549 59.018 -0.138 0.000 1.507 148 C CB -2.622 24.682 27.740 -0.727 0.000 1.934 148 C HN 0.447 8.358 8.230 -0.532 0.000 0.479 149 V N 2.802 122.904 119.914 0.312 0.000 3.991 149 V HA -0.328 nan 4.120 nan 0.000 0.285 149 V C -0.078 176.261 176.094 0.409 0.000 1.160 149 V CA 2.396 64.916 62.300 0.367 0.000 1.260 149 V CB -0.209 31.789 31.823 0.293 0.000 1.183 149 V HN -0.140 8.157 8.190 0.356 0.106 0.470 150 A N -4.503 118.522 122.820 0.340 0.000 1.705 150 A HA -0.025 nan 4.320 nan 0.000 0.235 150 A C -1.191 176.540 177.584 0.246 0.000 2.307 150 A CA 0.683 52.961 52.037 0.402 0.000 2.049 150 A CB -0.270 19.155 19.000 0.708 0.000 0.440 150 A HN 0.299 8.602 8.150 0.256 0.000 0.939 151 T N 0.417 115.044 114.554 0.122 0.000 3.186 151 T HA 0.072 nan 4.350 nan 0.000 0.257 151 T C -1.027 173.684 174.700 0.017 0.000 1.029 151 T CA -0.120 62.022 62.100 0.070 0.000 0.916 151 T CB -0.483 68.406 68.868 0.035 0.000 1.041 151 T HN 0.331 8.617 8.240 0.077 0.000 0.562 152 N N -0.334 118.385 118.700 0.031 0.000 4.460 152 N HA 0.149 nan 4.740 nan 0.000 0.170 152 N C -2.032 173.482 175.510 0.006 0.000 1.275 152 N CA -0.074 52.963 53.050 -0.022 0.000 0.913 152 N CB 1.273 39.685 38.487 -0.125 0.000 1.679 152 N HN -0.618 7.736 8.380 0.095 0.082 0.864 153 P HA -0.030 nan 4.420 nan 0.000 0.227 153 P C 0.262 177.563 177.300 0.002 0.000 1.161 153 P CA 1.177 64.325 63.100 0.081 0.000 0.788 153 P CB 0.564 32.424 31.700 0.266 0.000 0.822 154 R N -0.436 120.060 120.500 -0.007 0.000 4.017 154 R HA 0.174 nan 4.340 nan 0.000 0.272 154 R C -0.860 175.381 176.300 -0.099 0.000 1.516 154 R CA -0.604 55.475 56.100 -0.035 0.000 1.519 154 R CB -1.667 28.622 30.300 -0.019 0.000 1.422 154 R HN 0.169 8.440 8.270 0.001 0.000 0.719 155 Q N -1.235 118.490 119.800 -0.125 0.000 2.241 155 Q HA 0.106 nan 4.340 nan 0.000 0.184 155 Q C -0.985 174.956 176.000 -0.099 0.000 0.712 155 Q CA 0.640 56.263 55.803 -0.300 0.000 0.863 155 Q CB 2.946 31.426 28.738 -0.430 0.000 1.256 155 Q HN -0.347 7.806 8.270 -0.070 0.075 0.409 156 I N 0.294 120.846 120.570 -0.030 0.000 2.476 156 I HA 0.171 nan 4.170 nan 0.000 0.281 156 I C -0.895 175.231 176.117 0.014 0.000 1.040 156 I CA -2.072 59.250 61.300 0.036 0.000 1.094 156 I CB 0.845 38.834 38.000 -0.018 0.000 1.219 156 I HN -0.634 7.546 8.210 -0.050 0.000 0.450 157 Q N 7.781 127.597 119.800 0.026 0.000 1.889 157 Q HA -0.225 nan 4.340 nan 0.000 0.211 157 Q C -0.487 175.551 176.000 0.063 0.000 0.988 157 Q CA 3.396 59.207 55.803 0.014 0.000 0.861 157 Q CB 0.550 29.298 28.738 0.017 0.000 0.922 157 Q HN 0.484 8.707 8.270 0.054 0.080 0.425 158 Q N -4.359 115.482 119.800 0.068 0.000 2.241 158 Q HA 0.508 nan 4.340 nan 0.000 0.262 158 Q C -1.053 175.020 176.000 0.121 0.000 1.014 158 Q CA -1.205 54.691 55.803 0.154 0.000 0.885 158 Q CB 2.882 31.704 28.738 0.140 0.000 1.311 158 Q HN -0.682 7.506 8.270 0.039 0.105 0.461 159 F N 0.572 120.650 119.950 0.213 0.000 2.520 159 F HA 0.490 nan 4.527 nan 0.000 0.322 159 F C -1.917 174.003 175.800 0.200 0.000 1.103 159 F CA -1.198 56.931 58.000 0.216 0.000 0.926 159 F CB 3.876 43.045 39.000 0.282 0.000 1.154 159 F HN 1.051 9.555 8.300 0.507 0.101 0.453 160 E N 3.378 123.806 120.200 0.380 0.000 2.165 160 E HA 0.446 nan 4.350 nan 0.000 0.266 160 E C -1.850 174.887 176.600 0.230 0.000 0.889 160 E CA -1.810 54.741 56.400 0.252 0.000 0.756 160 E CB 1.950 31.735 29.700 0.141 0.000 1.131 160 E HN 0.136 8.705 8.360 0.349 0.000 0.411 161 V N 4.581 124.605 119.914 0.183 0.000 2.630 161 V HA 0.437 nan 4.120 nan 0.000 0.305 161 V C -1.254 174.901 176.094 0.101 0.000 1.046 161 V CA -1.414 60.962 62.300 0.127 0.000 0.934 161 V CB 0.983 32.810 31.823 0.006 0.000 1.003 161 V HN 0.280 8.576 8.190 0.177 0.000 0.451 162 N N 1.643 120.398 118.700 0.092 0.000 2.367 162 N HA 0.363 nan 4.740 nan 0.000 0.278 162 N C -2.169 173.394 175.510 0.088 0.000 1.117 162 N CA -0.458 52.646 53.050 0.090 0.000 0.867 162 N CB 4.444 42.978 38.487 0.079 0.000 1.649 162 N HN -0.219 8.221 8.380 0.100 0.000 0.479 163 M N 0.048 119.698 119.600 0.083 0.000 2.327 163 M HA 0.144 nan 4.480 nan 0.000 0.298 163 M C -1.714 174.615 176.300 0.049 0.000 1.065 163 M CA -0.791 54.539 55.300 0.049 0.000 0.916 163 M CB 4.269 36.888 32.600 0.032 0.000 1.630 163 M HN 0.305 8.547 8.290 0.090 0.103 0.442 164 R N 3.400 123.887 120.500 -0.023 0.000 2.280 164 R HA 0.104 nan 4.340 nan 0.000 0.326 164 R C -1.129 175.134 176.300 -0.062 0.000 1.080 164 R CA -1.110 54.949 56.100 -0.069 0.000 1.002 164 R CB 0.537 30.717 30.300 -0.200 0.000 1.136 164 R HN 0.313 8.589 8.270 -0.082 -0.055 0.509 165 F N 7.036 126.936 119.950 -0.083 0.000 2.556 165 F HA -0.149 nan 4.527 nan 0.000 0.344 165 F C -0.747 175.043 175.800 -0.017 0.000 1.255 165 F CA 0.090 58.003 58.000 -0.145 0.000 1.091 165 F CB -0.022 38.696 39.000 -0.470 0.000 1.325 165 F HN 0.206 8.583 8.300 0.128 0.000 0.627 166 D N 8.145 128.626 120.400 0.136 0.000 2.380 166 D HA 0.101 nan 4.640 nan 0.000 0.254 166 D C -0.975 175.432 176.300 0.178 0.000 1.288 166 D CA 0.140 54.187 54.000 0.077 0.000 1.008 166 D CB -0.195 40.533 40.800 -0.121 0.000 1.099 166 D HN -0.068 8.441 8.370 0.232 0.000 0.537 167 P HA 0.002 nan 4.420 nan 0.000 0.221 167 P C 0.008 177.363 177.300 0.090 0.000 1.155 167 P CA 1.840 65.004 63.100 0.107 0.000 0.812 167 P CB 0.432 32.170 31.700 0.063 0.000 0.801 168 N N -1.486 117.223 118.700 0.015 0.000 2.535 168 N HA -0.052 nan 4.740 nan 0.000 0.203 168 N C -1.091 174.349 175.510 -0.118 0.000 1.301 168 N CA 0.623 53.644 53.050 -0.048 0.000 0.859 168 N CB -0.619 37.809 38.487 -0.099 0.000 1.055 168 N HN 0.016 8.396 8.380 -0.001 0.000 0.457 169 F N 1.648 121.479 119.950 -0.198 0.000 2.605 169 F HA 0.010 nan 4.527 nan 0.000 0.352 169 F C -0.254 175.480 175.800 -0.110 0.000 1.236 169 F CA -0.688 57.129 58.000 -0.305 0.000 1.267 169 F CB -0.823 37.772 39.000 -0.675 0.000 1.632 169 F HN -0.907 7.382 8.300 0.195 0.128 0.639 170 R N 3.802 124.317 120.500 0.025 0.000 4.576 170 R HA -0.058 nan 4.340 nan 0.000 0.185 170 R C -0.782 175.596 176.300 0.130 0.000 1.837 170 R CA -0.109 56.058 56.100 0.112 0.000 1.520 170 R CB -1.856 28.579 30.300 0.225 0.000 1.403 170 R HN 0.018 8.144 8.270 -0.178 0.038 0.831 171 V N 0.295 120.369 119.914 0.267 0.000 3.976 171 V HA 0.134 nan 4.120 nan 0.000 0.288 171 V C -1.228 175.036 176.094 0.283 0.000 1.047 171 V CA 0.945 63.426 62.300 0.302 0.000 1.072 171 V CB 0.758 32.818 31.823 0.395 0.000 1.191 171 V HN -0.176 8.139 8.190 0.345 0.082 0.464 172 A N -1.463 121.534 122.820 0.296 0.000 2.402 172 A HA 0.173 nan 4.320 nan 0.000 0.295 172 A C -2.291 175.506 177.584 0.355 0.000 1.001 172 A CA -0.087 52.151 52.037 0.335 0.000 0.592 172 A CB 1.146 20.361 19.000 0.360 0.000 1.404 172 A HN 0.205 8.527 8.150 0.286 0.000 0.493 173 G N -1.642 107.424 108.800 0.443 0.000 2.911 173 G HA2 -0.033 nan 3.960 nan 0.000 0.103 173 G HA3 -0.033 nan 3.960 nan 0.000 0.103 173 G C -0.873 174.019 174.900 -0.015 0.000 2.154 173 G CA 0.398 45.536 45.100 0.064 0.000 1.076 173 G HN 0.053 8.747 8.290 0.672 0.000 0.296 174 N N 1.670 120.379 118.700 0.015 0.000 2.730 174 N HA -0.366 nan 4.740 nan 0.000 0.266 174 N C 0.085 175.571 175.510 -0.040 0.000 0.949 174 N CA 0.005 53.047 53.050 -0.014 0.000 0.829 174 N CB -0.811 37.691 38.487 0.024 0.000 0.916 174 N HN 0.196 8.595 8.380 0.031 0.000 0.558 175 I N -4.611 115.909 120.570 -0.084 0.000 3.161 175 I HA -0.222 nan 4.170 nan 0.000 0.284 175 I C 0.508 176.624 176.117 -0.002 0.000 1.252 175 I CA 0.246 61.498 61.300 -0.079 0.000 1.374 175 I CB 0.714 38.682 38.000 -0.052 0.000 1.359 175 I HN -0.658 7.478 8.210 -0.089 0.020 0.606 176 L N 3.365 124.603 121.223 0.025 0.000 2.454 176 L HA -0.081 nan 4.340 nan 0.000 0.284 176 L C -0.292 176.653 176.870 0.125 0.000 1.139 176 L CA 0.340 55.217 54.840 0.062 0.000 0.911 176 L CB -0.740 41.349 42.059 0.050 0.000 1.262 176 L HN 0.137 8.369 8.230 0.004 0.000 0.453 177 M N 6.672 126.374 119.600 0.170 0.000 2.266 177 M HA 0.189 nan 4.480 nan 0.000 0.340 177 M C -1.458 175.209 176.300 0.612 0.000 1.486 177 M CA -3.568 51.988 55.300 0.426 0.000 1.209 177 M CB -1.287 31.387 32.600 0.124 0.000 1.714 177 M HN -0.181 8.139 8.290 0.094 0.027 0.459 178 P HA 0.296 nan 4.420 nan 0.000 0.223 178 P C -1.966 174.962 177.300 -0.620 0.000 1.128 178 P CA 0.018 63.086 63.100 -0.053 0.000 0.664 178 P CB -0.964 30.696 31.700 -0.066 0.000 0.973 179 P HA 0.228 nan 4.420 nan 0.000 0.304 179 P C -1.739 174.854 177.300 -1.178 0.000 1.366 179 P CA -0.254 62.334 63.100 -0.853 0.000 0.859 179 P CB 0.803 32.288 31.700 -0.358 0.000 0.961 180 F N 2.145 122.108 119.950 0.021 0.000 2.623 180 F HA 0.424 nan 4.527 nan 0.000 0.361 180 F C -1.371 174.443 175.800 0.023 0.000 1.469 180 F CA -2.046 55.968 58.000 0.023 0.000 1.126 180 F CB -0.673 38.340 39.000 0.022 0.000 1.221 180 F HN -0.003 7.957 8.300 -0.566 0.000 0.536 181 P HA 0.344 nan 4.420 nan 0.000 0.344 181 P C -2.096 175.242 177.300 0.064 0.000 1.282 181 P CA -0.894 62.241 63.100 0.059 0.000 0.769 181 P CB 1.423 33.131 31.700 0.014 0.000 1.561 182 L N -5.646 115.611 121.223 0.056 0.000 2.279 182 L HA 0.527 nan 4.340 nan 0.000 0.262 182 L C -1.259 175.655 176.870 0.074 0.000 1.019 182 L CA -0.993 53.891 54.840 0.072 0.000 0.823 182 L CB 3.092 45.197 42.059 0.077 0.000 1.358 182 L HN -0.227 8.030 8.230 0.044 0.000 0.432 183 S N -2.245 113.526 115.700 0.118 0.000 2.689 183 S HA 0.077 nan 4.470 nan 0.000 0.151 183 S C -1.073 173.667 174.600 0.233 0.000 1.155 183 S CA -0.165 58.131 58.200 0.160 0.000 1.144 183 S CB 0.863 64.157 63.200 0.156 0.000 1.526 183 S HN 0.257 8.852 8.310 0.135 -0.204 0.419 184 T N 1.882 116.517 114.554 0.134 0.000 2.739 184 T HA -0.077 nan 4.350 nan 0.000 0.246 184 T C 0.028 174.698 174.700 -0.050 0.000 1.058 184 T CA 0.554 62.698 62.100 0.073 0.000 1.184 184 T CB 0.389 69.279 68.868 0.035 0.000 0.887 184 T HN 0.035 8.337 8.240 0.103 0.000 0.408 185 E N 0.980 121.157 120.200 -0.040 0.000 2.343 185 E HA 0.167 nan 4.350 nan 0.000 0.288 185 E C -1.341 175.235 176.600 -0.040 0.000 0.907 185 E CA -0.170 56.171 56.400 -0.098 0.000 0.792 185 E CB 1.959 31.594 29.700 -0.108 0.000 1.275 185 E HN -0.026 8.339 8.360 0.007 0.000 0.402 186 T N -0.247 114.282 114.554 -0.042 0.000 2.756 186 T HA 0.464 nan 4.350 nan 0.000 0.290 186 T C -1.636 173.038 174.700 -0.044 0.000 0.985 186 T CA -2.727 59.364 62.100 -0.015 0.000 0.955 186 T CB 0.183 69.061 68.868 0.017 0.000 0.930 186 T HN 0.106 8.300 8.240 -0.077 0.000 0.451 187 P HA 0.417 nan 4.420 nan 0.000 0.231 187 P C -1.890 175.394 177.300 -0.027 0.000 1.772 187 P CA -1.946 61.132 63.100 -0.037 0.000 1.167 187 P CB 0.031 31.711 31.700 -0.033 0.000 1.691 188 P HA 0.323 nan 4.420 nan 0.000 0.213 188 P C -0.611 176.676 177.300 -0.021 0.000 1.861 188 P CA -0.463 62.624 63.100 -0.021 0.000 1.076 188 P CB -0.353 31.335 31.700 -0.019 0.000 1.867 189 L N 0.000 121.211 121.223 -0.020 0.000 2.949 189 L HA 0.000 nan 4.340 nan 0.000 0.249 189 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 189 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 189 L HN 0.000 8.218 8.230 -0.019 0.000 0.502