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 1t5e_1_D DATA FIRST_RESID 29 DATA SEQUENCE TELPGRTNAF RIAEVRPQVN GIILKRLFKE GSDVKAGQQL YQIDPATYEA DATA SEQUENCE DYQSAQANLA STQEQAQRYK LLVADQAVSK QQYADANAAY LQSKAAVEQA DATA SEQUENCE RINLRYTKVL SPISGRIGRS AVTEGALVTN GQANAMATVQ QLDPIYVDVT DATA SEQUENCE QPSTALLRLR RELASGQLER AGDNAAKVSL KLEDGSQYPL EGRLEFSEVS DATA SEQUENCE VDEGTGSVTI RAVFPNPNNE LLPGMFVHAQ L 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.727 174.700 0.045 0.000 1.109 29 T CA 0.000 62.123 62.100 0.038 0.000 1.349 29 T CB 0.000 68.899 68.868 0.052 0.000 0.612 30 E N 2.482 122.699 120.200 0.029 0.000 2.165 30 E HA 0.506 4.856 4.350 -0.000 0.000 0.266 30 E C -0.760 175.897 176.600 0.095 0.000 0.889 30 E CA -0.650 55.771 56.400 0.036 0.000 0.756 30 E CB 1.389 31.038 29.700 -0.084 0.000 1.131 30 E HN 0.415 nan 8.360 nan 0.000 0.411 31 L N 5.859 127.176 121.223 0.156 0.000 2.265 31 L HA 0.447 4.787 4.340 -0.000 0.000 0.289 31 L C -2.101 174.914 176.870 0.243 0.000 1.033 31 L CA -2.119 52.822 54.840 0.169 0.000 0.814 31 L CB 0.850 42.983 42.059 0.122 0.000 1.203 31 L HN 0.275 nan 8.230 nan 0.000 0.423 32 P HA 0.370 nan 4.420 nan 0.000 0.278 32 P C -0.319 176.971 177.300 -0.016 0.000 1.238 32 P CA 0.028 63.184 63.100 0.093 0.000 0.794 32 P CB 2.061 33.848 31.700 0.145 0.000 0.955 33 G N 1.580 110.308 108.800 -0.119 0.000 2.495 33 G HA2 0.483 4.443 3.960 -0.000 0.000 0.294 33 G HA3 0.483 4.443 3.960 -0.000 0.000 0.294 33 G C -1.524 173.262 174.900 -0.191 0.000 1.397 33 G CA -0.674 44.360 45.100 -0.111 0.000 0.790 33 G HN 0.348 nan 8.290 nan 0.000 0.486 34 R N 0.279 120.659 120.500 -0.199 0.000 2.670 34 R HA 0.628 4.968 4.340 -0.000 0.000 0.289 34 R C -0.090 176.114 176.300 -0.159 0.000 0.965 34 R CA -0.594 55.341 56.100 -0.275 0.000 0.899 34 R CB 1.422 31.507 30.300 -0.358 0.000 1.173 34 R HN 0.848 nan 8.270 nan 0.000 0.456 35 T N 0.126 114.588 114.554 -0.153 0.000 2.869 35 T HA 0.443 4.793 4.350 -0.000 0.000 0.295 35 T C 0.180 174.855 174.700 -0.041 0.000 0.987 35 T CA -0.683 61.368 62.100 -0.082 0.000 1.109 35 T CB 0.821 69.623 68.868 -0.110 0.000 0.932 35 T HN 0.299 nan 8.240 nan 0.000 0.518 36 N N 0.370 119.094 118.700 0.041 0.000 2.284 36 N HA 0.542 5.282 4.740 -0.000 0.000 0.289 36 N C -0.501 175.081 175.510 0.120 0.000 1.179 36 N CA -0.671 52.420 53.050 0.068 0.000 0.774 36 N CB 2.215 40.749 38.487 0.079 0.000 1.548 36 N HN 0.961 nan 8.380 nan 0.000 0.473 37 A N 0.662 123.534 122.820 0.086 0.000 2.555 37 A HA 0.014 4.334 4.320 -0.000 0.000 0.233 37 A C 0.816 178.487 177.584 0.147 0.000 1.060 37 A CA 0.162 52.252 52.037 0.088 0.000 0.759 37 A CB -0.217 18.818 19.000 0.058 0.000 0.995 37 A HN 0.718 nan 8.150 nan 0.000 0.506 38 F N 0.858 120.734 119.950 -0.123 0.000 2.367 38 F HA 0.170 4.697 4.527 0.000 0.000 0.298 38 F C 1.153 176.915 175.800 -0.064 0.000 1.094 38 F CA 1.467 59.275 58.000 -0.321 0.000 1.409 38 F CB 0.073 38.834 39.000 -0.399 0.000 1.064 38 F HN 0.638 nan 8.300 nan 0.000 0.528 39 R N 0.263 120.799 120.500 0.060 0.000 2.604 39 R HA 0.481 4.821 4.340 -0.000 0.000 0.261 39 R C -2.013 174.303 176.300 0.027 0.000 1.080 39 R CA -0.494 55.610 56.100 0.006 0.000 0.917 39 R CB 1.335 31.654 30.300 0.032 0.000 1.252 39 R HN 0.034 nan 8.270 nan 0.000 0.456 40 I N 2.354 122.929 120.570 0.008 0.000 2.647 40 I HA 0.716 4.886 4.170 -0.000 0.000 0.295 40 I C -0.661 175.454 176.117 -0.002 0.000 1.078 40 I CA -0.932 60.371 61.300 0.006 0.000 1.048 40 I CB 2.248 40.252 38.000 0.006 0.000 1.239 40 I HN 0.757 nan 8.210 nan 0.000 0.421 41 A N 4.542 127.359 122.820 -0.005 0.000 2.515 41 A HA 0.787 5.107 4.320 -0.000 0.000 0.296 41 A C -1.218 176.361 177.584 -0.009 0.000 1.094 41 A CA -0.588 51.444 52.037 -0.008 0.000 0.718 41 A CB 1.939 20.932 19.000 -0.010 0.000 1.307 41 A HN 0.723 nan 8.150 nan 0.000 0.408 42 E N 0.039 120.235 120.200 -0.006 0.000 2.212 42 E HA 0.548 4.898 4.350 -0.000 0.000 0.268 42 E C -1.304 175.296 176.600 -0.000 0.000 0.902 42 E CA -0.832 55.566 56.400 -0.003 0.000 0.779 42 E CB 2.325 32.023 29.700 -0.003 0.000 1.172 42 E HN 0.397 nan 8.360 nan 0.000 0.409 43 V N 3.054 122.972 119.914 0.007 0.000 2.370 43 V HA 0.516 4.636 4.120 -0.000 0.000 0.283 43 V C -0.073 176.019 176.094 -0.004 0.000 1.023 43 V CA -0.620 61.692 62.300 0.020 0.000 0.857 43 V CB 0.932 32.793 31.823 0.063 0.000 0.985 43 V HN 0.606 nan 8.190 nan 0.000 0.443 44 R N 4.596 125.089 120.500 -0.012 0.000 2.740 44 R HA 0.594 4.934 4.340 -0.000 0.000 0.273 44 R C -2.881 173.393 176.300 -0.044 0.000 0.998 44 R CA -1.637 54.439 56.100 -0.041 0.000 0.900 44 R CB 2.857 33.138 30.300 -0.033 0.000 1.223 44 R HN 0.503 nan 8.270 nan 0.000 0.466 45 P HA 0.153 nan 4.420 nan 0.000 0.281 45 P C -1.007 176.237 177.300 -0.094 0.000 1.249 45 P CA -0.342 62.718 63.100 -0.066 0.000 0.810 45 P CB 1.151 32.803 31.700 -0.080 0.000 1.008 46 Q N 0.039 119.757 119.800 -0.138 0.000 2.084 46 Q HA 0.424 4.764 4.340 -0.000 0.000 0.230 46 Q C -0.405 175.327 176.000 -0.447 0.000 0.806 46 Q CA -0.191 55.386 55.803 -0.377 0.000 1.083 46 Q CB 1.487 29.814 28.738 -0.685 0.000 1.208 46 Q HN 0.213 nan 8.270 nan 0.000 0.462 47 V N 0.081 119.872 119.914 -0.204 0.000 3.147 47 V HA 0.312 4.432 4.120 -0.000 0.000 0.299 47 V C -1.714 174.376 176.094 -0.007 0.000 1.302 47 V CA -0.740 61.471 62.300 -0.149 0.000 1.015 47 V CB 2.626 34.320 31.823 -0.215 0.000 1.086 47 V HN 0.295 nan 8.190 nan 0.000 0.437 48 N N 2.344 121.107 118.700 0.105 0.000 2.518 48 N HA 0.770 5.510 4.740 -0.000 0.000 0.283 48 N C -0.066 175.570 175.510 0.210 0.000 1.119 48 N CA 0.300 53.428 53.050 0.129 0.000 0.983 48 N CB 1.681 40.231 38.487 0.105 0.000 1.139 48 N HN 1.125 nan 8.380 nan 0.000 0.465 49 G N 0.776 109.644 108.800 0.112 0.000 2.317 49 G HA2 0.170 4.130 3.960 -0.000 0.000 0.293 49 G HA3 0.170 4.130 3.960 -0.000 0.000 0.293 49 G C -1.897 173.036 174.900 0.055 0.000 1.287 49 G CA -0.709 44.451 45.100 0.100 0.000 0.850 49 G HN 0.293 nan 8.290 nan 0.000 0.515 50 I N 1.424 122.025 120.570 0.051 0.000 2.336 50 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 50 I C 0.389 176.539 176.117 0.055 0.000 0.991 50 I CA -0.972 60.351 61.300 0.039 0.000 1.227 50 I CB 1.391 39.407 38.000 0.026 0.000 1.366 50 I HN 0.290 nan 8.210 nan 0.000 0.466 51 I N 6.960 127.560 120.570 0.051 0.000 2.578 51 I HA -0.097 4.073 4.170 -0.000 0.000 0.286 51 I C 1.129 177.296 176.117 0.084 0.000 1.126 51 I CA 0.161 61.511 61.300 0.083 0.000 1.380 51 I CB 0.419 38.477 38.000 0.095 0.000 1.408 51 I HN 0.507 nan 8.210 nan 0.000 0.532 52 L N 7.777 129.055 121.223 0.091 0.000 2.071 52 L HA 0.101 4.441 4.340 -0.000 0.000 0.201 52 L C 0.873 177.780 176.870 0.062 0.000 1.076 52 L CA 1.746 56.626 54.840 0.067 0.000 0.755 52 L CB -0.106 41.992 42.059 0.065 0.000 0.915 52 L HN 0.516 nan 8.230 nan 0.000 0.445 53 K N -0.933 119.515 120.400 0.080 0.000 2.477 53 K HA 0.380 4.700 4.320 -0.000 0.000 0.255 53 K C -0.811 175.813 176.600 0.041 0.000 0.952 53 K CA -0.784 55.528 56.287 0.042 0.000 0.826 53 K CB 2.392 34.903 32.500 0.017 0.000 1.331 53 K HN -0.222 nan 8.250 nan 0.000 0.437 54 R N 4.087 124.541 120.500 -0.077 0.000 2.396 54 R HA 0.208 4.548 4.340 -0.000 0.000 0.292 54 R C -0.285 175.804 176.300 -0.352 0.000 1.240 54 R CA -0.283 55.634 56.100 -0.304 0.000 1.270 54 R CB 0.005 30.077 30.300 -0.380 0.000 1.108 54 R HN 0.671 nan 8.270 nan 0.000 0.573 55 L N 5.239 126.343 121.223 -0.197 0.000 3.062 55 L HA 0.128 4.468 4.340 -0.000 0.000 0.264 55 L C -0.169 176.694 176.870 -0.012 0.000 1.242 55 L CA 0.213 55.000 54.840 -0.088 0.000 1.072 55 L CB -1.469 40.586 42.059 -0.006 0.000 1.420 55 L HN 0.326 nan 8.230 nan 0.000 0.412 56 F N -2.058 117.791 119.950 -0.169 0.000 2.654 56 F HA 0.517 5.044 4.527 -0.000 0.000 0.308 56 F C -0.603 175.139 175.800 -0.095 0.000 1.108 56 F CA -1.754 56.170 58.000 -0.126 0.000 0.957 56 F CB 1.281 40.195 39.000 -0.144 0.000 1.309 56 F HN -0.235 nan 8.300 nan 0.000 0.446 57 K N 2.779 123.248 120.400 0.115 0.000 2.262 57 K HA 0.191 4.511 4.320 -0.000 0.000 0.282 57 K C -0.459 176.239 176.600 0.163 0.000 1.066 57 K CA -0.242 56.067 56.287 0.036 0.000 0.901 57 K CB 0.551 33.074 32.500 0.037 0.000 1.089 57 K HN 0.831 nan 8.250 nan 0.000 0.476 58 E N 2.386 122.625 120.200 0.065 0.000 2.652 58 E HA -0.079 4.271 4.350 -0.000 0.000 0.255 58 E C 0.720 177.395 176.600 0.125 0.000 0.952 58 E CA 1.000 57.500 56.400 0.166 0.000 0.947 58 E CB 0.211 29.955 29.700 0.073 0.000 0.912 58 E HN 0.993 nan 8.360 nan 0.000 0.489 59 G N 2.604 111.484 108.800 0.134 0.000 2.157 59 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.248 59 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.248 59 G C 0.421 175.360 174.900 0.065 0.000 0.979 59 G CA 0.422 45.569 45.100 0.078 0.000 0.650 59 G HN 0.669 nan 8.290 nan 0.000 0.529 60 S N -0.872 114.881 115.700 0.088 0.000 2.623 60 S HA 0.700 5.170 4.470 -0.000 0.000 0.278 60 S C -0.467 174.151 174.600 0.029 0.000 1.148 60 S CA -0.433 57.802 58.200 0.059 0.000 1.028 60 S CB 1.904 65.151 63.200 0.078 0.000 1.145 60 S HN 0.109 nan 8.310 nan 0.000 0.523 61 D N 0.302 120.712 120.400 0.017 0.000 2.391 61 D HA 0.555 5.195 4.640 -0.000 0.000 0.245 61 D C -1.240 175.053 176.300 -0.012 0.000 1.069 61 D CA -0.226 53.772 54.000 -0.004 0.000 0.831 61 D CB 2.016 42.814 40.800 -0.003 0.000 1.204 61 D HN 0.338 nan 8.370 nan 0.000 0.503 62 V N 2.326 122.218 119.914 -0.037 0.000 2.960 62 V HA 0.479 4.599 4.120 -0.000 0.000 0.315 62 V C -1.009 175.061 176.094 -0.040 0.000 1.087 62 V CA -0.632 61.640 62.300 -0.047 0.000 0.982 62 V CB 2.293 34.052 31.823 -0.107 0.000 1.039 62 V HN 0.349 nan 8.190 nan 0.000 0.437 63 K N 3.649 124.030 120.400 -0.032 0.000 2.182 63 K HA 0.745 5.065 4.320 -0.000 0.000 0.262 63 K C -0.231 176.354 176.600 -0.026 0.000 0.957 63 K CA -0.300 55.973 56.287 -0.024 0.000 0.842 63 K CB 1.800 34.291 32.500 -0.015 0.000 1.099 63 K HN 0.933 nan 8.250 nan 0.000 0.438 64 A N 1.381 124.189 122.820 -0.020 0.000 2.566 64 A HA 0.341 4.661 4.320 -0.000 0.000 0.245 64 A C 1.210 178.784 177.584 -0.016 0.000 1.056 64 A CA 1.202 53.228 52.037 -0.018 0.000 0.757 64 A CB -0.791 18.203 19.000 -0.011 0.000 0.979 64 A HN 0.985 nan 8.150 nan 0.000 0.508 65 G N 0.835 109.625 108.800 -0.017 0.000 2.194 65 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.236 65 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.236 65 G C 0.369 175.261 174.900 -0.013 0.000 0.987 65 G CA 0.384 45.475 45.100 -0.016 0.000 0.635 65 G HN 1.098 nan 8.290 nan 0.000 0.520 66 Q N 0.864 120.656 119.800 -0.014 0.000 2.296 66 Q HA 0.411 4.751 4.340 -0.000 0.000 0.262 66 Q C 0.580 176.581 176.000 0.003 0.000 0.981 66 Q CA -0.270 55.528 55.803 -0.008 0.000 0.905 66 Q CB 0.424 29.152 28.738 -0.016 0.000 1.186 66 Q HN 0.517 nan 8.270 nan 0.000 0.399 67 Q N 3.960 123.771 119.800 0.017 0.000 2.255 67 Q HA -0.015 4.325 4.340 -0.000 0.000 0.280 67 Q C -0.106 175.928 176.000 0.057 0.000 1.068 67 Q CA 0.231 56.060 55.803 0.042 0.000 0.911 67 Q CB 0.546 29.309 28.738 0.041 0.000 1.157 67 Q HN 0.824 nan 8.270 nan 0.000 0.380 68 L N 3.759 125.037 121.223 0.091 0.000 2.470 68 L HA 0.226 4.566 4.340 -0.000 0.000 0.219 68 L C -0.326 176.532 176.870 -0.020 0.000 1.071 68 L CA 0.114 55.006 54.840 0.086 0.000 0.850 68 L CB 0.304 42.371 42.059 0.013 0.000 1.040 68 L HN 0.668 nan 8.230 nan 0.000 0.475 69 Y N -1.033 119.364 120.300 0.162 0.000 2.625 69 Y HA 0.496 5.046 4.550 0.000 0.000 0.338 69 Y C -0.561 175.388 175.900 0.081 0.000 1.123 69 Y CA -1.108 57.069 58.100 0.128 0.000 1.046 69 Y CB 1.663 40.199 38.460 0.127 0.000 1.299 69 Y HN -0.215 nan 8.280 nan 0.000 0.464 70 Q N 1.776 121.726 119.800 0.250 0.000 2.292 70 Q HA 0.570 4.910 4.340 -0.000 0.000 0.270 70 Q C -1.961 174.129 176.000 0.150 0.000 1.024 70 Q CA -0.222 55.674 55.803 0.155 0.000 0.768 70 Q CB 1.285 30.084 28.738 0.102 0.000 1.250 70 Q HN 0.653 nan 8.270 nan 0.000 0.447 71 I N 3.181 123.831 120.570 0.134 0.000 2.342 71 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 71 I C -0.026 176.171 176.117 0.133 0.000 1.010 71 I CA -0.798 60.579 61.300 0.128 0.000 1.308 71 I CB 1.093 39.172 38.000 0.132 0.000 1.400 71 I HN 0.726 nan 8.210 nan 0.000 0.488 72 D N 10.114 130.578 120.400 0.106 0.000 2.662 72 D HA -0.058 4.582 4.640 -0.000 0.000 0.237 72 D C -1.671 174.702 176.300 0.121 0.000 1.154 72 D CA -0.927 53.125 54.000 0.087 0.000 0.861 72 D CB 0.814 41.645 40.800 0.052 0.000 1.146 72 D HN 0.295 nan 8.370 nan 0.000 0.518 73 P HA 0.192 nan 4.420 nan 0.000 0.272 73 P C 0.830 178.193 177.300 0.104 0.000 1.408 73 P CA -0.094 63.114 63.100 0.180 0.000 0.996 73 P CB 0.506 32.304 31.700 0.163 0.000 1.481 74 A N 1.242 124.090 122.820 0.047 0.000 1.896 74 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 74 A C 2.137 179.729 177.584 0.013 0.000 1.206 74 A CA 2.999 55.051 52.037 0.025 0.000 0.647 74 A CB -1.845 17.156 19.000 0.003 0.000 0.828 74 A HN 0.290 nan 8.150 nan 0.000 0.455 75 T N -1.821 112.701 114.554 -0.053 0.000 2.809 75 T HA -0.075 4.275 4.350 -0.000 0.000 0.260 75 T C 1.792 176.477 174.700 -0.025 0.000 1.039 75 T CA 1.387 63.430 62.100 -0.095 0.000 1.141 75 T CB -0.590 68.140 68.868 -0.230 0.000 0.869 75 T HN 0.546 nan 8.240 nan 0.000 0.437 76 Y N 1.578 121.907 120.300 0.048 0.000 2.193 76 Y HA -0.202 4.348 4.550 -0.000 0.000 0.285 76 Y C 2.842 178.796 175.900 0.090 0.000 1.166 76 Y CA 1.199 59.334 58.100 0.058 0.000 1.181 76 Y CB -0.187 38.298 38.460 0.041 0.000 0.976 76 Y HN 0.215 nan 8.280 nan 0.000 0.520 77 E N 0.574 120.917 120.200 0.239 0.000 2.106 77 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 77 E C 2.114 178.824 176.600 0.184 0.000 0.984 77 E CA 1.215 57.737 56.400 0.204 0.000 0.806 77 E CB -0.300 29.486 29.700 0.143 0.000 0.750 77 E HN 0.335 nan 8.360 nan 0.000 0.458 78 A N 0.884 123.776 122.820 0.121 0.000 1.855 78 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 78 A C 1.935 179.571 177.584 0.088 0.000 1.191 78 A CA 1.747 53.831 52.037 0.078 0.000 0.613 78 A CB -0.733 18.290 19.000 0.038 0.000 0.829 78 A HN 0.281 nan 8.150 nan 0.000 0.442 79 D N -1.366 119.102 120.400 0.112 0.000 2.104 79 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 79 D C 1.701 178.096 176.300 0.157 0.000 0.994 79 D CA 1.714 55.785 54.000 0.119 0.000 0.830 79 D CB -0.578 40.307 40.800 0.143 0.000 0.959 79 D HN 0.566 nan 8.370 nan 0.000 0.452 80 Y N 1.576 121.918 120.300 0.071 0.000 2.256 80 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 80 Y C 2.099 178.021 175.900 0.037 0.000 1.155 80 Y CA 1.613 59.745 58.100 0.054 0.000 1.203 80 Y CB -0.133 38.362 38.460 0.058 0.000 0.980 80 Y HN 0.027 nan 8.280 nan 0.000 0.530 81 Q N -1.675 118.087 119.800 -0.062 0.000 2.302 81 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 81 Q C 2.504 178.434 176.000 -0.115 0.000 0.936 81 Q CA 0.879 56.572 55.803 -0.184 0.000 0.886 81 Q CB -0.002 28.703 28.738 -0.056 0.000 0.986 81 Q HN 0.402 nan 8.270 nan 0.000 0.487 82 S N 0.843 116.518 115.700 -0.041 0.000 2.368 82 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 82 S C 1.927 176.501 174.600 -0.044 0.000 1.030 82 S CA 1.125 59.309 58.200 -0.027 0.000 0.999 82 S CB -0.093 63.109 63.200 0.003 0.000 0.844 82 S HN 0.426 nan 8.310 nan 0.000 0.459 83 A N 1.160 123.950 122.820 -0.050 0.000 1.828 83 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 83 A C 2.090 179.615 177.584 -0.099 0.000 1.203 83 A CA 1.752 53.758 52.037 -0.051 0.000 0.614 83 A CB -1.280 17.711 19.000 -0.014 0.000 0.844 83 A HN 0.676 nan 8.150 nan 0.000 0.445 84 Q N -0.603 119.074 119.800 -0.204 0.000 2.268 84 Q HA -0.284 4.056 4.340 -0.000 0.000 0.213 84 Q C 2.313 178.247 176.000 -0.109 0.000 0.995 84 Q CA 1.617 57.300 55.803 -0.199 0.000 0.901 84 Q CB -0.548 27.979 28.738 -0.352 0.000 0.921 84 Q HN 0.715 nan 8.270 nan 0.000 0.421 85 A N 1.519 124.282 122.820 -0.095 0.000 1.851 85 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 85 A C 1.948 179.513 177.584 -0.032 0.000 1.195 85 A CA 1.708 53.712 52.037 -0.054 0.000 0.622 85 A CB -0.905 18.069 19.000 -0.044 0.000 0.831 85 A HN 0.418 nan 8.150 nan 0.000 0.444 86 N N 0.111 118.793 118.700 -0.031 0.000 2.021 86 N HA -0.205 4.535 4.740 -0.000 0.000 0.198 86 N C 1.801 177.311 175.510 0.000 0.000 1.041 86 N CA 2.117 55.158 53.050 -0.015 0.000 0.862 86 N CB -0.515 37.961 38.487 -0.017 0.000 1.048 86 N HN 0.358 nan 8.380 nan 0.000 0.427 87 L N 1.463 122.683 121.223 -0.005 0.000 2.013 87 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 87 L C 2.393 179.302 176.870 0.066 0.000 1.073 87 L CA 2.438 57.294 54.840 0.028 0.000 0.753 87 L CB -1.377 40.682 42.059 -0.000 0.000 0.890 87 L HN 0.256 nan 8.230 nan 0.000 0.432 88 A N -1.384 121.452 122.820 0.027 0.000 1.948 88 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 88 A C 2.517 180.117 177.584 0.026 0.000 1.177 88 A CA 2.258 54.311 52.037 0.026 0.000 0.636 88 A CB -1.168 17.832 19.000 -0.000 0.000 0.815 88 A HN 0.650 nan 8.150 nan 0.000 0.449 89 S N -0.630 115.081 115.700 0.019 0.000 2.325 89 S HA -0.161 4.309 4.470 -0.000 0.000 0.213 89 S C 2.326 176.935 174.600 0.016 0.000 1.031 89 S CA 2.506 60.712 58.200 0.010 0.000 0.984 89 S CB -0.969 62.232 63.200 0.002 0.000 0.939 89 S HN 0.829 nan 8.310 nan 0.000 0.438 90 T N -0.064 114.512 114.554 0.036 0.000 2.759 90 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 90 T C 1.988 176.739 174.700 0.086 0.000 1.042 90 T CA 1.785 63.915 62.100 0.051 0.000 1.140 90 T CB -0.841 68.079 68.868 0.086 0.000 0.864 90 T HN 0.583 nan 8.240 nan 0.000 0.455 91 Q N 0.517 120.409 119.800 0.155 0.000 2.135 91 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 91 Q C 2.530 178.477 176.000 -0.087 0.000 0.981 91 Q CA 1.583 57.415 55.803 0.048 0.000 0.856 91 Q CB -0.130 28.695 28.738 0.146 0.000 0.902 91 Q HN 0.624 nan 8.270 nan 0.000 0.425 92 E N 0.473 120.655 120.200 -0.031 0.000 2.028 92 E HA -0.253 4.097 4.350 -0.000 0.000 0.191 92 E C 1.913 178.484 176.600 -0.049 0.000 0.988 92 E CA 1.603 57.981 56.400 -0.037 0.000 0.799 92 E CB -0.134 29.558 29.700 -0.014 0.000 0.755 92 E HN 0.344 nan 8.360 nan 0.000 0.447 93 Q N 0.855 120.617 119.800 -0.064 0.000 2.082 93 Q HA -0.228 4.112 4.340 -0.000 0.000 0.211 93 Q C 1.961 177.857 176.000 -0.173 0.000 1.002 93 Q CA 2.947 58.665 55.803 -0.141 0.000 0.868 93 Q CB -0.758 27.863 28.738 -0.195 0.000 0.931 93 Q HN 0.306 nan 8.270 nan 0.000 0.414 94 A N 0.120 122.866 122.820 -0.125 0.000 1.834 94 A HA -0.307 4.013 4.320 -0.000 0.000 0.216 94 A C 2.030 179.625 177.584 0.018 0.000 1.203 94 A CA 2.021 54.043 52.037 -0.024 0.000 0.621 94 A CB -1.074 17.864 19.000 -0.105 0.000 0.841 94 A HN 0.641 nan 8.150 nan 0.000 0.446 95 Q N -1.152 118.600 119.800 -0.081 0.000 2.242 95 Q HA -0.284 4.056 4.340 -0.000 0.000 0.211 95 Q C 2.315 178.280 176.000 -0.057 0.000 0.992 95 Q CA 2.039 57.796 55.803 -0.078 0.000 0.889 95 Q CB -0.234 28.448 28.738 -0.094 0.000 0.913 95 Q HN 0.663 nan 8.270 nan 0.000 0.422 96 R N -0.626 119.873 120.500 -0.001 0.000 2.055 96 R HA -0.111 4.229 4.340 -0.000 0.000 0.226 96 R C 1.833 178.183 176.300 0.084 0.000 1.135 96 R CA 0.937 57.064 56.100 0.045 0.000 0.959 96 R CB -0.074 30.288 30.300 0.102 0.000 0.854 96 R HN 0.212 nan 8.270 nan 0.000 0.431 97 Y N 1.592 121.826 120.300 -0.110 0.000 2.298 97 Y HA -0.253 4.297 4.550 -0.000 0.000 0.287 97 Y C 2.248 177.888 175.900 -0.433 0.000 1.164 97 Y CA 1.458 59.474 58.100 -0.140 0.000 1.229 97 Y CB -0.448 38.029 38.460 0.028 0.000 0.977 97 Y HN 0.153 nan 8.280 nan 0.000 0.538 98 K N -0.020 120.070 120.400 -0.518 0.000 1.963 98 K HA -0.181 4.139 4.320 -0.000 0.000 0.216 98 K C 1.875 178.202 176.600 -0.456 0.000 1.045 98 K CA 1.529 57.224 56.287 -0.988 0.000 0.954 98 K CB -0.446 31.668 32.500 -0.644 0.000 0.732 98 K HN 0.090 nan 8.250 nan 0.000 0.442 99 L N 1.422 122.496 121.223 -0.249 0.000 2.081 99 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 99 L C 2.023 178.809 176.870 -0.141 0.000 1.080 99 L CA 1.477 56.227 54.840 -0.151 0.000 0.754 99 L CB -0.589 41.413 42.059 -0.095 0.000 0.893 99 L HN 0.275 nan 8.230 nan 0.000 0.433 100 L N -1.350 119.781 121.223 -0.153 0.000 2.660 100 L HA -0.018 4.322 4.340 -0.000 0.000 0.238 100 L C 1.736 178.510 176.870 -0.161 0.000 1.161 100 L CA -0.344 54.411 54.840 -0.141 0.000 0.937 100 L CB -0.152 41.820 42.059 -0.144 0.000 1.122 100 L HN 0.062 nan 8.230 nan 0.000 0.435 101 V N -0.147 119.662 119.914 -0.174 0.000 2.426 101 V HA -0.017 4.103 4.120 -0.000 0.000 0.242 101 V C 2.120 178.168 176.094 -0.077 0.000 1.036 101 V CA 1.256 63.479 62.300 -0.129 0.000 1.044 101 V CB -0.182 31.556 31.823 -0.142 0.000 0.688 101 V HN 0.460 nan 8.190 nan 0.000 0.462 102 A N 0.206 122.982 122.820 -0.074 0.000 2.190 102 A HA 0.014 4.334 4.320 -0.000 0.000 0.226 102 A C 0.497 178.053 177.584 -0.046 0.000 1.402 102 A CA 1.242 53.251 52.037 -0.048 0.000 1.288 102 A CB -0.872 18.103 19.000 -0.043 0.000 0.833 102 A HN 0.694 nan 8.150 nan 0.000 0.564 103 D N -2.622 117.746 120.400 -0.054 0.000 2.475 103 D HA 0.113 4.753 4.640 -0.000 0.000 0.306 103 D C 0.702 176.971 176.300 -0.052 0.000 1.304 103 D CA 0.483 54.453 54.000 -0.050 0.000 0.862 103 D CB 0.021 40.786 40.800 -0.058 0.000 1.306 103 D HN 0.238 nan 8.370 nan 0.000 0.494 104 Q N 0.745 120.513 119.800 -0.053 0.000 2.305 104 Q HA -0.345 3.995 4.340 -0.000 0.000 0.203 104 Q C 0.968 176.921 176.000 -0.077 0.000 0.663 104 Q CA 1.783 57.556 55.803 -0.051 0.000 1.389 104 Q CB -1.864 26.852 28.738 -0.037 0.000 1.566 104 Q HN 0.349 nan 8.270 nan 0.000 0.755 105 A N -0.727 122.038 122.820 -0.092 0.000 2.125 105 A HA 0.351 4.671 4.320 -0.000 0.000 0.219 105 A C 0.503 177.972 177.584 -0.190 0.000 1.156 105 A CA 1.257 53.223 52.037 -0.119 0.000 0.671 105 A CB 0.358 19.293 19.000 -0.108 0.000 0.794 105 A HN 0.611 nan 8.150 nan 0.000 0.459 106 V N 0.524 120.327 119.914 -0.185 0.000 2.653 106 V HA 0.270 4.389 4.120 -0.000 0.000 0.298 106 V C 0.062 176.092 176.094 -0.107 0.000 1.097 106 V CA -0.508 61.642 62.300 -0.250 0.000 0.908 106 V CB 1.575 33.197 31.823 -0.335 0.000 1.024 106 V HN 0.455 nan 8.190 nan 0.000 0.435 107 S N 3.979 119.642 115.700 -0.063 0.000 2.596 107 S HA 0.276 4.746 4.470 -0.000 0.000 0.260 107 S C 0.856 175.501 174.600 0.076 0.000 1.336 107 S CA -0.377 57.826 58.200 0.006 0.000 0.993 107 S CB 0.925 64.133 63.200 0.013 0.000 0.923 107 S HN 0.732 nan 8.310 nan 0.000 0.567 108 K N 0.406 120.857 120.400 0.085 0.000 2.228 108 K HA -0.078 4.242 4.320 -0.000 0.000 0.202 108 K C 2.080 178.753 176.600 0.122 0.000 1.051 108 K CA 1.001 57.368 56.287 0.133 0.000 0.960 108 K CB -0.228 32.326 32.500 0.091 0.000 0.743 108 K HN 0.792 nan 8.250 nan 0.000 0.458 109 Q N 0.426 120.279 119.800 0.088 0.000 2.432 109 Q HA -0.052 4.288 4.340 -0.000 0.000 0.205 109 Q C 1.707 177.765 176.000 0.097 0.000 0.945 109 Q CA 1.040 56.886 55.803 0.072 0.000 0.924 109 Q CB 0.232 29.000 28.738 0.049 0.000 1.016 109 Q HN 0.083 nan 8.270 nan 0.000 0.503 110 Q N -0.784 119.106 119.800 0.150 0.000 2.287 110 Q HA 0.046 4.386 4.340 -0.000 0.000 0.201 110 Q C 1.044 177.247 176.000 0.338 0.000 0.946 110 Q CA 0.676 56.614 55.803 0.226 0.000 0.868 110 Q CB -0.442 28.434 28.738 0.230 0.000 0.967 110 Q HN 0.506 nan 8.270 nan 0.000 0.516 111 Y N 0.614 121.048 120.300 0.223 0.000 2.736 111 Y HA -0.014 4.536 4.550 -0.000 0.000 0.298 111 Y C 1.219 177.186 175.900 0.112 0.000 1.156 111 Y CA 0.801 59.028 58.100 0.212 0.000 1.384 111 Y CB -0.553 37.995 38.460 0.146 0.000 0.976 111 Y HN 0.161 nan 8.280 nan 0.000 0.556 112 A N -0.320 122.529 122.820 0.047 0.000 1.881 112 A HA -0.026 4.294 4.320 -0.000 0.000 0.210 112 A C 2.038 179.606 177.584 -0.028 0.000 1.239 112 A CA 1.063 53.060 52.037 -0.067 0.000 0.629 112 A CB -0.511 18.480 19.000 -0.015 0.000 0.906 112 A HN 0.393 nan 8.150 nan 0.000 0.460 113 D N 0.741 121.159 120.400 0.030 0.000 2.149 113 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 113 D C 2.160 178.463 176.300 0.005 0.000 0.990 113 D CA 1.514 55.527 54.000 0.022 0.000 0.839 113 D CB -0.375 40.452 40.800 0.044 0.000 0.948 113 D HN 0.411 nan 8.370 nan 0.000 0.460 114 A N 1.434 124.258 122.820 0.006 0.000 1.877 114 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 114 A C 2.035 179.623 177.584 0.008 0.000 1.186 114 A CA 1.364 53.363 52.037 -0.063 0.000 0.620 114 A CB -0.651 18.235 19.000 -0.189 0.000 0.822 114 A HN 0.150 nan 8.150 nan 0.000 0.443 115 N N 0.218 118.914 118.700 -0.006 0.000 2.520 115 N HA -0.039 4.701 4.740 -0.000 0.000 0.185 115 N C 1.689 177.231 175.510 0.054 0.000 1.068 115 N CA 1.076 54.134 53.050 0.014 0.000 0.911 115 N CB -0.162 38.188 38.487 -0.229 0.000 0.961 115 N HN 0.416 nan 8.380 nan 0.000 0.446 116 A N 0.936 123.759 122.820 0.006 0.000 1.840 116 A HA 0.092 4.412 4.320 -0.000 0.000 0.214 116 A C 2.419 180.007 177.584 0.007 0.000 1.198 116 A CA 1.608 53.644 52.037 -0.002 0.000 0.608 116 A CB -1.098 17.896 19.000 -0.010 0.000 0.839 116 A HN 0.326 nan 8.150 nan 0.000 0.443 117 A N -1.196 121.633 122.820 0.015 0.000 1.892 117 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 117 A C 2.161 179.761 177.584 0.027 0.000 1.188 117 A CA 1.978 54.022 52.037 0.011 0.000 0.631 117 A CB -1.060 17.944 19.000 0.006 0.000 0.822 117 A HN 0.872 nan 8.150 nan 0.000 0.447 118 Y N 0.525 120.801 120.300 -0.039 0.000 2.151 118 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 118 Y C 1.885 177.774 175.900 -0.019 0.000 1.166 118 Y CA 1.983 60.067 58.100 -0.027 0.000 1.163 118 Y CB -0.417 38.032 38.460 -0.018 0.000 0.974 118 Y HN 0.226 nan 8.280 nan 0.000 0.511 119 L N -0.218 120.846 121.223 -0.266 0.000 2.156 119 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 119 L C 2.527 179.260 176.870 -0.229 0.000 1.095 119 L CA 1.402 56.044 54.840 -0.331 0.000 0.770 119 L CB -0.517 41.471 42.059 -0.119 0.000 0.914 119 L HN 0.311 nan 8.230 nan 0.000 0.439 120 Q N -0.657 119.061 119.800 -0.136 0.000 2.046 120 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 120 Q C 2.410 178.350 176.000 -0.101 0.000 0.975 120 Q CA 1.777 57.526 55.803 -0.090 0.000 0.836 120 Q CB -0.148 28.560 28.738 -0.051 0.000 0.896 120 Q HN 0.399 nan 8.270 nan 0.000 0.428 121 S N 1.343 116.975 115.700 -0.113 0.000 2.359 121 S HA -0.239 4.231 4.470 -0.000 0.000 0.222 121 S C 1.825 176.349 174.600 -0.126 0.000 1.038 121 S CA 1.575 59.719 58.200 -0.094 0.000 1.051 121 S CB -0.346 62.813 63.200 -0.070 0.000 0.944 121 S HN 0.292 nan 8.310 nan 0.000 0.433 122 K N 1.149 121.401 120.400 -0.247 0.000 2.228 122 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 122 K C 1.997 178.522 176.600 -0.125 0.000 1.045 122 K CA 1.255 57.401 56.287 -0.234 0.000 0.931 122 K CB -0.279 31.952 32.500 -0.449 0.000 0.727 122 K HN 0.357 nan 8.250 nan 0.000 0.458 123 A N 0.532 123.285 122.820 -0.113 0.000 1.874 123 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 123 A C 2.289 179.861 177.584 -0.021 0.000 1.189 123 A CA 1.276 53.278 52.037 -0.059 0.000 0.615 123 A CB -0.692 18.273 19.000 -0.058 0.000 0.830 123 A HN 0.414 nan 8.150 nan 0.000 0.443 124 A N -0.266 122.542 122.820 -0.019 0.000 1.883 124 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 124 A C 2.224 179.836 177.584 0.047 0.000 1.186 124 A CA 1.945 53.989 52.037 0.012 0.000 0.624 124 A CB -1.065 17.937 19.000 0.004 0.000 0.822 124 A HN 0.392 nan 8.150 nan 0.000 0.444 125 V N 0.102 120.038 119.914 0.037 0.000 2.287 125 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 125 V C 2.634 178.818 176.094 0.150 0.000 1.053 125 V CA 2.493 64.850 62.300 0.095 0.000 1.027 125 V CB -0.766 31.081 31.823 0.039 0.000 0.646 125 V HN 0.721 nan 8.190 nan 0.000 0.447 126 E N 0.111 120.356 120.200 0.076 0.000 2.153 126 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 126 E C 2.096 178.727 176.600 0.052 0.000 0.988 126 E CA 1.529 57.964 56.400 0.059 0.000 0.811 126 E CB -0.268 29.446 29.700 0.022 0.000 0.746 126 E HN 0.605 nan 8.360 nan 0.000 0.466 127 Q N -0.290 119.544 119.800 0.055 0.000 2.083 127 Q HA 0.104 4.444 4.340 -0.000 0.000 0.198 127 Q C 1.943 177.983 176.000 0.067 0.000 0.969 127 Q CA 1.778 57.612 55.803 0.051 0.000 0.838 127 Q CB -0.543 28.222 28.738 0.044 0.000 0.900 127 Q HN 0.290 nan 8.270 nan 0.000 0.436 128 A N 0.785 123.676 122.820 0.118 0.000 1.877 128 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 128 A C 2.155 179.765 177.584 0.044 0.000 1.186 128 A CA 1.730 53.869 52.037 0.170 0.000 0.620 128 A CB -0.736 18.457 19.000 0.323 0.000 0.822 128 A HN 0.438 nan 8.150 nan 0.000 0.443 129 R N -0.332 120.173 120.500 0.009 0.000 2.096 129 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 129 R C 1.884 178.046 176.300 -0.230 0.000 1.139 129 R CA 1.980 57.884 56.100 -0.327 0.000 0.952 129 R CB -0.384 29.849 30.300 -0.112 0.000 0.854 129 R HN 0.445 nan 8.270 nan 0.000 0.436 130 I N 1.781 122.297 120.570 -0.091 0.000 2.163 130 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 130 I C 1.856 177.978 176.117 0.008 0.000 1.085 130 I CA 1.416 62.688 61.300 -0.047 0.000 1.347 130 I CB -1.460 36.583 38.000 0.071 0.000 1.044 130 I HN 0.313 nan 8.210 nan 0.000 0.408 131 N N 1.018 119.704 118.700 -0.025 0.000 2.084 131 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 131 N C 2.098 177.417 175.510 -0.318 0.000 1.030 131 N CA 0.945 53.898 53.050 -0.162 0.000 0.849 131 N CB -0.494 37.838 38.487 -0.258 0.000 1.012 131 N HN 0.313 nan 8.380 nan 0.000 0.423 132 L N 1.337 122.409 121.223 -0.252 0.000 2.013 132 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 132 L C 2.706 179.459 176.870 -0.195 0.000 1.073 132 L CA 1.268 55.984 54.840 -0.206 0.000 0.753 132 L CB -0.157 41.759 42.059 -0.239 0.000 0.890 132 L HN 0.174 nan 8.230 nan 0.000 0.432 133 R N -1.083 119.272 120.500 -0.241 0.000 2.105 133 R HA -0.233 4.107 4.340 -0.000 0.000 0.239 133 R C 2.101 178.252 176.300 -0.249 0.000 1.135 133 R CA 1.828 57.768 56.100 -0.266 0.000 0.967 133 R CB -0.401 29.681 30.300 -0.363 0.000 0.861 133 R HN 0.404 nan 8.270 nan 0.000 0.442 134 Y N -0.456 119.742 120.300 -0.170 0.000 2.571 134 Y HA -0.099 4.451 4.550 0.000 0.000 0.294 134 Y C 2.371 178.200 175.900 -0.118 0.000 1.141 134 Y CA 1.055 59.071 58.100 -0.141 0.000 1.308 134 Y CB 0.090 38.449 38.460 -0.168 0.000 1.002 134 Y HN 0.087 nan 8.280 nan 0.000 0.551 135 T N 0.023 114.569 114.554 -0.014 0.000 2.833 135 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 135 T C 0.795 175.529 174.700 0.057 0.000 1.054 135 T CA 1.038 63.150 62.100 0.019 0.000 1.135 135 T CB -0.133 68.748 68.868 0.021 0.000 0.869 135 T HN 0.148 nan 8.240 nan 0.000 0.466 136 K N 2.498 122.915 120.400 0.028 0.000 2.291 136 K HA 0.311 4.631 4.320 -0.000 0.000 0.242 136 K C -0.776 175.862 176.600 0.063 0.000 1.098 136 K CA -0.260 56.054 56.287 0.046 0.000 1.036 136 K CB 1.070 33.575 32.500 0.008 0.000 1.655 136 K HN 0.058 nan 8.250 nan 0.000 0.432 137 V N 4.729 124.715 119.914 0.121 0.000 2.506 137 V HA -0.078 4.042 4.120 -0.000 0.000 0.296 137 V C 0.656 176.828 176.094 0.129 0.000 1.004 137 V CA 0.590 62.975 62.300 0.142 0.000 1.150 137 V CB -0.520 31.431 31.823 0.214 0.000 0.911 137 V HN 0.506 nan 8.190 nan 0.000 0.476 138 L N 3.900 125.166 121.223 0.072 0.000 2.358 138 L HA 0.522 4.862 4.340 -0.000 0.000 0.268 138 L C 0.552 177.440 176.870 0.030 0.000 1.032 138 L CA -0.330 54.535 54.840 0.040 0.000 0.805 138 L CB 1.712 43.773 42.059 0.004 0.000 1.253 138 L HN 0.589 nan 8.230 nan 0.000 0.452 139 S N 1.513 117.212 115.700 -0.001 0.000 2.452 139 S HA 0.294 4.764 4.470 -0.000 0.000 0.284 139 S C -1.358 173.231 174.600 -0.018 0.000 1.171 139 S CA -1.524 56.661 58.200 -0.025 0.000 1.064 139 S CB 1.041 64.201 63.200 -0.066 0.000 0.967 139 S HN 0.427 nan 8.310 nan 0.000 0.484 140 P HA 0.016 nan 4.420 nan 0.000 0.217 140 P C 0.170 177.464 177.300 -0.010 0.000 1.150 140 P CA 0.727 63.822 63.100 -0.007 0.000 0.832 140 P CB 0.184 31.882 31.700 -0.002 0.000 0.787 141 I N -1.214 119.347 120.570 -0.015 0.000 3.023 141 I HA 0.257 4.427 4.170 -0.000 0.000 0.312 141 I C 0.117 176.224 176.117 -0.016 0.000 1.056 141 I CA -1.122 60.173 61.300 -0.009 0.000 1.033 141 I CB 1.942 39.941 38.000 -0.003 0.000 1.233 141 I HN -0.290 nan 8.210 nan 0.000 0.462 142 S N 1.194 116.891 115.700 -0.006 0.000 2.442 142 S HA 0.867 5.337 4.470 -0.000 0.000 0.297 142 S C 0.080 174.674 174.600 -0.010 0.000 1.131 142 S CA 0.004 58.197 58.200 -0.013 0.000 1.092 142 S CB 1.136 64.332 63.200 -0.007 0.000 0.998 142 S HN 0.966 nan 8.310 nan 0.000 0.478 143 G N 2.325 111.111 108.800 -0.023 0.000 2.498 143 G HA2 0.321 4.281 3.960 -0.000 0.000 0.181 143 G HA3 0.321 4.281 3.960 -0.000 0.000 0.181 143 G C -1.616 173.267 174.900 -0.029 0.000 1.169 143 G CA -0.862 44.227 45.100 -0.018 0.000 0.992 143 G HN 0.589 nan 8.290 nan 0.000 0.490 144 R N 0.630 121.115 120.500 -0.026 0.000 2.320 144 R HA 0.532 4.872 4.340 -0.000 0.000 0.319 144 R C -0.450 175.826 176.300 -0.039 0.000 0.969 144 R CA -0.606 55.479 56.100 -0.025 0.000 0.857 144 R CB 0.245 30.540 30.300 -0.007 0.000 1.160 144 R HN 0.460 nan 8.270 nan 0.000 0.491 145 I N 2.391 122.915 120.570 -0.078 0.000 2.638 145 I HA 0.422 4.592 4.170 -0.000 0.000 0.286 145 I C 1.034 177.155 176.117 0.008 0.000 1.088 145 I CA -0.211 61.019 61.300 -0.117 0.000 1.397 145 I CB 1.048 38.812 38.000 -0.394 0.000 1.414 145 I HN 0.596 nan 8.210 nan 0.000 0.566 146 G N 4.028 112.859 108.800 0.051 0.000 3.099 146 G HA2 0.491 4.451 3.960 -0.000 0.000 0.151 146 G HA3 0.491 4.451 3.960 -0.000 0.000 0.151 146 G C -0.178 174.831 174.900 0.183 0.000 1.265 146 G CA -1.103 44.056 45.100 0.099 0.000 0.981 146 G HN 0.565 nan 8.290 nan 0.000 0.601 147 R N -0.343 120.241 120.500 0.141 0.000 2.811 147 R HA 0.328 4.668 4.340 -0.000 0.000 0.265 147 R C 0.023 176.461 176.300 0.229 0.000 1.026 147 R CA 0.298 56.489 56.100 0.152 0.000 1.142 147 R CB 0.579 30.935 30.300 0.094 0.000 1.027 147 R HN 0.340 nan 8.270 nan 0.000 0.465 148 S N 0.795 116.630 115.700 0.225 0.000 2.448 148 S HA 0.314 4.784 4.470 -0.000 0.000 0.320 148 S C 0.851 175.568 174.600 0.194 0.000 1.071 148 S CA -0.492 57.900 58.200 0.319 0.000 1.113 148 S CB 1.346 64.719 63.200 0.288 0.000 0.972 148 S HN 0.674 nan 8.310 nan 0.000 0.465 149 A N 4.653 127.574 122.820 0.167 0.000 2.178 149 A HA 0.222 4.542 4.320 -0.000 0.000 0.218 149 A C 0.677 178.307 177.584 0.078 0.000 1.157 149 A CA 0.608 52.702 52.037 0.096 0.000 0.689 149 A CB -0.099 18.943 19.000 0.069 0.000 0.787 149 A HN 0.676 nan 8.150 nan 0.000 0.465 150 V N 0.763 120.742 119.914 0.109 0.000 2.495 150 V HA 0.403 4.523 4.120 -0.000 0.000 0.298 150 V C 0.573 176.730 176.094 0.106 0.000 1.031 150 V CA -0.131 62.212 62.300 0.072 0.000 0.871 150 V CB 1.813 33.636 31.823 -0.000 0.000 0.988 150 V HN 0.506 nan 8.190 nan 0.000 0.432 151 T N 1.998 116.591 114.554 0.064 0.000 2.874 151 T HA 0.483 4.833 4.350 -0.000 0.000 0.281 151 T C 0.040 174.778 174.700 0.062 0.000 0.994 151 T CA -0.732 61.400 62.100 0.053 0.000 1.015 151 T CB 0.928 69.813 68.868 0.028 0.000 1.028 151 T HN 0.679 nan 8.240 nan 0.000 0.523 152 E N 0.103 120.332 120.200 0.047 0.000 2.409 152 E HA 0.376 4.726 4.350 -0.000 0.000 0.257 152 E C 1.353 177.975 176.600 0.038 0.000 1.150 152 E CA 0.072 56.503 56.400 0.052 0.000 0.942 152 E CB -0.087 29.627 29.700 0.024 0.000 0.979 152 E HN 1.097 nan 8.360 nan 0.000 0.447 153 G N 0.492 109.315 108.800 0.040 0.000 2.220 153 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.269 153 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.269 153 G C 0.463 175.377 174.900 0.023 0.000 0.977 153 G CA 0.348 45.465 45.100 0.028 0.000 0.634 153 G HN 0.841 nan 8.290 nan 0.000 0.539 154 A N -0.334 122.502 122.820 0.025 0.000 2.366 154 A HA 0.668 4.988 4.320 -0.000 0.000 0.249 154 A C 0.379 177.968 177.584 0.009 0.000 1.084 154 A CA 0.203 52.249 52.037 0.015 0.000 0.794 154 A CB 0.653 19.661 19.000 0.014 0.000 1.034 154 A HN 1.405 nan 8.150 nan 0.000 0.491 155 L N 2.307 123.532 121.223 0.003 0.000 2.305 155 L HA 0.557 4.897 4.340 -0.000 0.000 0.281 155 L C -0.310 176.555 176.870 -0.008 0.000 1.085 155 L CA 0.235 55.076 54.840 0.001 0.000 0.813 155 L CB 1.113 43.172 42.059 -0.000 0.000 1.157 155 L HN 0.424 nan 8.230 nan 0.000 0.436 156 V N 4.943 124.852 119.914 -0.007 0.000 2.540 156 V HA 0.648 4.768 4.120 -0.000 0.000 0.302 156 V C -0.415 175.670 176.094 -0.015 0.000 1.035 156 V CA -0.201 62.084 62.300 -0.025 0.000 0.873 156 V CB 2.379 34.172 31.823 -0.049 0.000 0.992 156 V HN 0.958 nan 8.190 nan 0.000 0.428 157 T N 5.614 120.153 114.554 -0.026 0.000 2.829 157 T HA 0.338 4.688 4.350 -0.000 0.000 0.280 157 T C -0.135 174.539 174.700 -0.043 0.000 0.999 157 T CA -0.427 61.659 62.100 -0.024 0.000 0.983 157 T CB 1.010 69.866 68.868 -0.020 0.000 0.968 157 T HN 0.785 nan 8.240 nan 0.000 0.446 158 N N 1.176 119.844 118.700 -0.052 0.000 2.454 158 N HA 0.264 5.004 4.740 -0.000 0.000 0.260 158 N C 1.343 176.810 175.510 -0.071 0.000 1.218 158 N CA 0.949 53.947 53.050 -0.086 0.000 0.904 158 N CB 0.087 38.504 38.487 -0.115 0.000 1.065 158 N HN 0.987 nan 8.380 nan 0.000 0.462 159 G N 1.862 110.618 108.800 -0.074 0.000 2.179 159 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 159 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 159 G C 0.004 174.879 174.900 -0.043 0.000 0.977 159 G CA 0.559 45.626 45.100 -0.057 0.000 0.641 159 G HN 0.849 nan 8.290 nan 0.000 0.533 160 Q N 0.028 119.803 119.800 -0.042 0.000 2.349 160 Q HA 0.621 4.961 4.340 -0.000 0.000 0.287 160 Q C 1.658 177.640 176.000 -0.030 0.000 1.044 160 Q CA 0.655 56.438 55.803 -0.033 0.000 0.918 160 Q CB 0.871 29.588 28.738 -0.034 0.000 1.242 160 Q HN 1.024 nan 8.270 nan 0.000 0.405 161 A N 4.286 127.093 122.820 -0.023 0.000 1.848 161 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 161 A C 0.627 178.201 177.584 -0.017 0.000 1.220 161 A CA 1.586 53.612 52.037 -0.018 0.000 0.645 161 A CB -0.798 18.194 19.000 -0.014 0.000 0.842 161 A HN 0.925 nan 8.150 nan 0.000 0.451 162 N N 0.369 119.060 118.700 -0.015 0.000 2.492 162 N HA 0.408 5.148 4.740 -0.000 0.000 0.260 162 N C -0.163 175.337 175.510 -0.017 0.000 1.215 162 N CA 0.722 53.765 53.050 -0.012 0.000 0.923 162 N CB 0.661 39.144 38.487 -0.006 0.000 1.092 162 N HN 0.510 nan 8.380 nan 0.000 0.448 163 A N 1.752 124.567 122.820 -0.009 0.000 2.316 163 A HA 0.262 4.582 4.320 -0.000 0.000 0.284 163 A C 1.332 178.914 177.584 -0.004 0.000 1.115 163 A CA -0.443 51.588 52.037 -0.010 0.000 0.812 163 A CB 0.375 19.376 19.000 0.001 0.000 1.064 163 A HN 0.766 nan 8.150 nan 0.000 0.489 164 M N 1.070 120.653 119.600 -0.028 0.000 2.132 164 M HA 0.063 4.543 4.480 -0.000 0.000 0.263 164 M C 0.878 177.252 176.300 0.123 0.000 1.065 164 M CA 2.136 57.418 55.300 -0.030 0.000 1.122 164 M CB -0.117 32.330 32.600 -0.256 0.000 1.365 164 M HN 0.874 nan 8.290 nan 0.000 0.411 165 A N -1.294 121.596 122.820 0.116 0.000 2.564 165 A HA 0.668 4.988 4.320 -0.000 0.000 0.291 165 A C -1.051 176.559 177.584 0.043 0.000 1.102 165 A CA -0.800 51.315 52.037 0.130 0.000 0.660 165 A CB 1.091 20.215 19.000 0.205 0.000 1.283 165 A HN 0.066 nan 8.150 nan 0.000 0.430 166 T N 0.856 115.421 114.554 0.018 0.000 2.881 166 T HA 0.556 4.906 4.350 -0.000 0.000 0.291 166 T C -0.773 173.906 174.700 -0.034 0.000 0.990 166 T CA -0.352 61.745 62.100 -0.005 0.000 0.976 166 T CB 1.218 70.092 68.868 0.010 0.000 0.970 166 T HN 0.730 nan 8.240 nan 0.000 0.438 167 V N 3.858 123.744 119.914 -0.047 0.000 2.539 167 V HA 0.492 4.612 4.120 -0.000 0.000 0.292 167 V C -0.099 175.981 176.094 -0.023 0.000 1.045 167 V CA -0.646 61.620 62.300 -0.057 0.000 0.945 167 V CB 1.538 33.318 31.823 -0.071 0.000 0.993 167 V HN 0.823 nan 8.190 nan 0.000 0.464 168 Q N 2.684 122.475 119.800 -0.014 0.000 2.275 168 Q HA 0.329 4.669 4.340 -0.000 0.000 0.266 168 Q C -0.884 175.124 176.000 0.013 0.000 1.002 168 Q CA -0.406 55.401 55.803 0.006 0.000 0.761 168 Q CB 2.607 31.351 28.738 0.010 0.000 1.255 168 Q HN 0.747 nan 8.270 nan 0.000 0.446 169 Q N 3.862 123.684 119.800 0.037 0.000 2.324 169 Q HA 0.137 4.477 4.340 -0.000 0.000 0.257 169 Q C -0.148 175.876 176.000 0.039 0.000 1.080 169 Q CA 0.221 56.051 55.803 0.046 0.000 0.907 169 Q CB 0.430 29.236 28.738 0.113 0.000 1.274 169 Q HN 0.710 nan 8.270 nan 0.000 0.434 170 L N 3.152 124.373 121.223 -0.004 0.000 2.693 170 L HA 0.116 4.456 4.340 -0.000 0.000 0.235 170 L C 1.140 177.970 176.870 -0.066 0.000 1.127 170 L CA -0.315 54.512 54.840 -0.021 0.000 0.914 170 L CB 0.093 42.144 42.059 -0.014 0.000 1.193 170 L HN 0.684 nan 8.230 nan 0.000 0.502 171 D N 1.906 122.245 120.400 -0.102 0.000 1.966 171 D HA -0.001 4.639 4.640 -0.000 0.000 0.256 171 D C -1.743 174.417 176.300 -0.234 0.000 0.991 171 D CA 0.262 54.181 54.000 -0.134 0.000 0.928 171 D CB -0.763 39.954 40.800 -0.139 0.000 1.166 171 D HN -0.008 nan 8.370 nan 0.000 0.469 172 P HA 0.111 nan 4.420 nan 0.000 0.261 172 P C -0.518 176.478 177.300 -0.507 0.000 1.183 172 P CA 0.552 63.280 63.100 -0.619 0.000 0.761 172 P CB 0.340 31.264 31.700 -1.292 0.000 0.785 173 I N 3.821 124.264 120.570 -0.212 0.000 2.569 173 I HA 0.368 4.538 4.170 -0.000 0.000 0.296 173 I C -0.506 175.644 176.117 0.054 0.000 1.028 173 I CA -1.383 59.872 61.300 -0.076 0.000 1.082 173 I CB 1.400 39.371 38.000 -0.048 0.000 1.264 173 I HN 0.243 nan 8.210 nan 0.000 0.429 174 Y N 5.042 125.459 120.300 0.195 0.000 2.298 174 Y HA 0.461 5.011 4.550 0.000 0.000 0.329 174 Y C -0.088 175.861 175.900 0.081 0.000 1.293 174 Y CA -0.752 57.439 58.100 0.153 0.000 1.388 174 Y CB 1.566 40.085 38.460 0.099 0.000 1.309 174 Y HN 0.171 nan 8.280 nan 0.000 0.544 175 V N 2.252 122.342 119.914 0.293 0.000 2.498 175 V HA 0.106 4.226 4.120 -0.000 0.000 0.283 175 V C -1.352 174.781 176.094 0.066 0.000 1.015 175 V CA -0.979 61.401 62.300 0.133 0.000 0.867 175 V CB 1.173 33.095 31.823 0.164 0.000 1.025 175 V HN 0.673 nan 8.190 nan 0.000 0.441 176 D N 3.585 123.983 120.400 -0.004 0.000 2.338 176 D HA 0.355 4.995 4.640 -0.000 0.000 0.255 176 D C -0.105 176.168 176.300 -0.046 0.000 1.237 176 D CA 0.380 54.349 54.000 -0.052 0.000 0.883 176 D CB 1.577 42.330 40.800 -0.079 0.000 1.087 176 D HN 0.268 nan 8.370 nan 0.000 0.485 177 V N 2.767 122.663 119.914 -0.030 0.000 2.483 177 V HA 0.431 4.551 4.120 -0.000 0.000 0.295 177 V C 0.484 176.573 176.094 -0.008 0.000 1.035 177 V CA -0.574 61.721 62.300 -0.009 0.000 0.896 177 V CB 2.041 33.872 31.823 0.014 0.000 0.986 177 V HN 0.442 nan 8.190 nan 0.000 0.447 178 T N 5.078 119.634 114.554 0.003 0.000 2.809 178 T HA 0.463 4.813 4.350 -0.000 0.000 0.296 178 T C -0.561 174.156 174.700 0.029 0.000 1.015 178 T CA -0.481 61.624 62.100 0.009 0.000 0.954 178 T CB 0.907 69.774 68.868 -0.002 0.000 0.950 178 T HN 0.563 nan 8.240 nan 0.000 0.450 179 Q N 2.714 122.535 119.800 0.036 0.000 2.387 179 Q HA 0.452 4.792 4.340 -0.000 0.000 0.273 179 Q C -2.680 173.341 176.000 0.036 0.000 1.089 179 Q CA -2.633 53.197 55.803 0.045 0.000 0.824 179 Q CB 1.977 30.754 28.738 0.065 0.000 1.367 179 Q HN 0.298 nan 8.270 nan 0.000 0.443 180 P HA 0.026 nan 4.420 nan 0.000 0.271 180 P C 0.732 178.047 177.300 0.024 0.000 1.216 180 P CA 0.316 63.431 63.100 0.024 0.000 0.771 180 P CB 0.750 32.463 31.700 0.022 0.000 0.864 181 S N 2.197 117.908 115.700 0.018 0.000 2.409 181 S HA -0.240 4.230 4.470 -0.000 0.000 0.237 181 S C 1.690 176.298 174.600 0.014 0.000 1.060 181 S CA 2.508 60.718 58.200 0.016 0.000 1.052 181 S CB -0.866 62.340 63.200 0.010 0.000 0.871 181 S HN 0.542 nan 8.310 nan 0.000 0.465 182 T N 1.848 116.408 114.554 0.012 0.000 2.622 182 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 182 T C 2.094 176.799 174.700 0.008 0.000 1.047 182 T CA 1.565 63.669 62.100 0.007 0.000 1.159 182 T CB -0.930 67.942 68.868 0.007 0.000 0.863 182 T HN 0.585 nan 8.240 nan 0.000 0.422 183 A N 1.976 124.807 122.820 0.019 0.000 1.917 183 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 183 A C 2.291 179.894 177.584 0.031 0.000 1.182 183 A CA 1.292 53.345 52.037 0.027 0.000 0.633 183 A CB -0.958 18.067 19.000 0.042 0.000 0.819 183 A HN 0.441 nan 8.150 nan 0.000 0.448 184 L N -0.467 120.782 121.223 0.043 0.000 2.079 184 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 184 L C 2.293 179.153 176.870 -0.016 0.000 1.081 184 L CA 1.932 56.809 54.840 0.061 0.000 0.752 184 L CB -0.778 41.325 42.059 0.073 0.000 0.896 184 L HN 0.480 nan 8.230 nan 0.000 0.433 185 L N -0.658 120.548 121.223 -0.027 0.000 2.044 185 L HA -0.178 4.162 4.340 -0.000 0.000 0.205 185 L C 2.862 179.681 176.870 -0.085 0.000 1.075 185 L CA 0.829 55.633 54.840 -0.059 0.000 0.747 185 L CB -0.665 41.373 42.059 -0.035 0.000 0.903 185 L HN 0.286 nan 8.230 nan 0.000 0.435 186 R N 1.109 121.577 120.500 -0.053 0.000 2.112 186 R HA -0.219 4.121 4.340 -0.000 0.000 0.242 186 R C 2.150 178.396 176.300 -0.089 0.000 1.137 186 R CA 1.991 58.060 56.100 -0.051 0.000 0.944 186 R CB -0.871 29.416 30.300 -0.020 0.000 0.857 186 R HN 0.357 nan 8.270 nan 0.000 0.435 187 L N 0.343 121.507 121.223 -0.100 0.000 2.046 187 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 187 L C 2.912 179.519 176.870 -0.438 0.000 1.077 187 L CA 1.241 55.978 54.840 -0.172 0.000 0.747 187 L CB -0.540 41.496 42.059 -0.039 0.000 0.896 187 L HN 0.180 nan 8.230 nan 0.000 0.432 188 R N 0.491 120.696 120.500 -0.491 0.000 2.105 188 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 188 R C 2.438 178.547 176.300 -0.317 0.000 1.135 188 R CA 1.520 57.290 56.100 -0.549 0.000 0.967 188 R CB -0.390 29.715 30.300 -0.324 0.000 0.861 188 R HN 0.514 nan 8.270 nan 0.000 0.442 189 R N 1.038 121.419 120.500 -0.199 0.000 2.093 189 R HA -0.058 4.282 4.340 -0.000 0.000 0.224 189 R C 1.481 177.714 176.300 -0.112 0.000 1.101 189 R CA 1.222 57.246 56.100 -0.127 0.000 0.979 189 R CB -0.451 29.799 30.300 -0.083 0.000 0.877 189 R HN 0.306 nan 8.270 nan 0.000 0.441 190 E N 1.804 121.935 120.200 -0.116 0.000 2.160 190 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 190 E C 2.112 178.667 176.600 -0.075 0.000 0.991 190 E CA 0.919 57.275 56.400 -0.075 0.000 0.810 190 E CB -0.220 29.448 29.700 -0.054 0.000 0.742 190 E HN 0.203 nan 8.360 nan 0.000 0.466 191 L N 1.117 122.256 121.223 -0.139 0.000 2.017 191 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 191 L C 2.252 179.087 176.870 -0.058 0.000 1.073 191 L CA 2.168 56.949 54.840 -0.098 0.000 0.745 191 L CB -0.849 41.077 42.059 -0.222 0.000 0.894 191 L HN 0.084 nan 8.230 nan 0.000 0.432 192 A N -0.222 122.550 122.820 -0.080 0.000 1.929 192 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 192 A C 2.085 179.650 177.584 -0.033 0.000 1.176 192 A CA 1.273 53.281 52.037 -0.048 0.000 0.628 192 A CB -0.702 18.265 19.000 -0.056 0.000 0.816 192 A HN 0.667 nan 8.150 nan 0.000 0.444 193 S N -0.562 115.116 115.700 -0.038 0.000 2.840 193 S HA 0.360 4.830 4.470 -0.000 0.000 0.235 193 S C 1.341 175.931 174.600 -0.015 0.000 0.968 193 S CA 0.809 58.995 58.200 -0.025 0.000 1.026 193 S CB -1.110 62.073 63.200 -0.027 0.000 0.788 193 S HN 1.774 nan 8.310 nan 0.000 0.487 194 G N 1.353 110.146 108.800 -0.011 0.000 2.243 194 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.276 194 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.276 194 G C 0.673 175.574 174.900 0.002 0.000 0.997 194 G CA 0.876 45.976 45.100 -0.001 0.000 0.693 194 G HN 0.651 nan 8.290 nan 0.000 0.529 195 Q N -1.402 118.396 119.800 -0.003 0.000 2.488 195 Q HA 0.285 4.625 4.340 -0.000 0.000 0.211 195 Q C 0.230 176.238 176.000 0.013 0.000 0.967 195 Q CA 0.340 56.144 55.803 0.002 0.000 0.926 195 Q CB -0.024 28.710 28.738 -0.006 0.000 0.992 195 Q HN 0.453 nan 8.270 nan 0.000 0.506 196 L N 0.663 121.897 121.223 0.018 0.000 2.386 196 L HA 0.283 4.623 4.340 -0.000 0.000 0.271 196 L C -0.714 176.186 176.870 0.049 0.000 0.993 196 L CA -0.436 54.430 54.840 0.044 0.000 0.819 196 L CB 2.046 44.142 42.059 0.062 0.000 1.294 196 L HN -0.030 nan 8.230 nan 0.000 0.414 197 E N 4.304 124.536 120.200 0.053 0.000 2.238 197 E HA 0.035 4.385 4.350 -0.000 0.000 0.264 197 E C -0.182 176.449 176.600 0.052 0.000 1.136 197 E CA -0.423 56.003 56.400 0.044 0.000 0.929 197 E CB 0.315 30.037 29.700 0.038 0.000 1.010 197 E HN 0.285 nan 8.360 nan 0.000 0.440 198 R N 2.181 122.708 120.500 0.045 0.000 2.758 198 R HA -0.030 4.310 4.340 -0.000 0.000 0.263 198 R C 0.207 176.528 176.300 0.035 0.000 1.010 198 R CA 0.862 56.992 56.100 0.049 0.000 1.114 198 R CB 0.861 31.183 30.300 0.035 0.000 0.985 198 R HN 0.679 nan 8.270 nan 0.000 0.439 199 A N 0.180 123.021 122.820 0.035 0.000 2.591 199 A HA 0.374 4.694 4.320 -0.000 0.000 0.204 199 A C 0.443 178.032 177.584 0.009 0.000 1.410 199 A CA 0.679 52.721 52.037 0.008 0.000 1.065 199 A CB 0.862 19.853 19.000 -0.015 0.000 1.362 199 A HN 0.829 nan 8.150 nan 0.000 0.566 200 G N -0.484 108.333 108.800 0.028 0.000 2.337 200 G HA2 0.341 4.301 3.960 -0.000 0.000 0.298 200 G HA3 0.341 4.301 3.960 -0.000 0.000 0.298 200 G C -2.198 172.730 174.900 0.047 0.000 1.335 200 G CA -0.631 44.486 45.100 0.028 0.000 0.875 200 G HN -0.017 nan 8.290 nan 0.000 0.579 201 D N 1.405 121.830 120.400 0.043 0.000 2.472 201 D HA 0.132 4.772 4.640 -0.000 0.000 0.248 201 D C 0.909 177.258 176.300 0.081 0.000 1.174 201 D CA 0.580 54.611 54.000 0.052 0.000 0.883 201 D CB 0.539 41.362 40.800 0.038 0.000 1.149 201 D HN 0.517 nan 8.370 nan 0.000 0.488 202 N N 0.045 118.817 118.700 0.119 0.000 2.753 202 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 202 N C -0.828 174.871 175.510 0.316 0.000 1.097 202 N CA 1.091 54.274 53.050 0.221 0.000 0.786 202 N CB -0.669 37.916 38.487 0.164 0.000 1.137 202 N HN 0.591 nan 8.380 nan 0.000 0.566 203 A N -0.362 122.580 122.820 0.203 0.000 2.374 203 A HA 0.837 5.157 4.320 -0.000 0.000 0.305 203 A C -0.322 177.331 177.584 0.115 0.000 1.053 203 A CA 0.152 52.235 52.037 0.076 0.000 0.726 203 A CB 1.808 20.803 19.000 -0.008 0.000 1.229 203 A HN 0.363 nan 8.150 nan 0.000 0.431 204 A N 2.369 125.238 122.820 0.083 0.000 2.337 204 A HA 0.677 4.997 4.320 -0.000 0.000 0.329 204 A C -0.030 177.553 177.584 -0.002 0.000 1.146 204 A CA -0.689 51.419 52.037 0.117 0.000 0.800 204 A CB 0.601 19.770 19.000 0.280 0.000 1.220 204 A HN 0.778 nan 8.150 nan 0.000 0.472 205 K N 0.649 121.053 120.400 0.007 0.000 2.436 205 K HA 0.408 4.728 4.320 -0.000 0.000 0.275 205 K C -0.691 175.899 176.600 -0.017 0.000 0.999 205 K CA 0.219 56.490 56.287 -0.028 0.000 0.980 205 K CB 0.630 33.128 32.500 -0.004 0.000 0.919 205 K HN 0.412 nan 8.250 nan 0.000 0.484 206 V N 1.018 120.901 119.914 -0.052 0.000 3.114 206 V HA 0.264 4.384 4.120 -0.000 0.000 0.308 206 V C -0.686 175.491 176.094 0.138 0.000 1.168 206 V CA -0.967 61.350 62.300 0.028 0.000 1.015 206 V CB 2.496 34.327 31.823 0.014 0.000 1.050 206 V HN 0.783 nan 8.190 nan 0.000 0.433 207 S N 1.890 117.739 115.700 0.249 0.000 2.621 207 S HA 0.823 5.293 4.470 -0.000 0.000 0.302 207 S C -1.075 173.758 174.600 0.389 0.000 1.093 207 S CA -0.470 57.936 58.200 0.343 0.000 1.017 207 S CB 1.831 65.148 63.200 0.196 0.000 1.077 207 S HN 0.536 nan 8.310 nan 0.000 0.517 208 L N 2.296 123.693 121.223 0.290 0.000 2.346 208 L HA 0.605 4.945 4.340 -0.000 0.000 0.276 208 L C -0.598 176.298 176.870 0.044 0.000 1.006 208 L CA -0.227 54.602 54.840 -0.018 0.000 0.817 208 L CB 1.326 42.987 42.059 -0.663 0.000 1.272 208 L HN 0.642 nan 8.230 nan 0.000 0.421 209 K N 5.876 126.302 120.400 0.044 0.000 2.572 209 K HA 0.456 4.776 4.320 -0.000 0.000 0.244 209 K C -1.137 175.503 176.600 0.067 0.000 0.965 209 K CA -0.565 55.771 56.287 0.082 0.000 0.943 209 K CB 0.619 33.191 32.500 0.120 0.000 1.154 209 K HN 0.675 nan 8.250 nan 0.000 0.447 210 L N 3.405 124.648 121.223 0.033 0.000 2.499 210 L HA -0.028 4.312 4.340 -0.000 0.000 0.281 210 L C 1.684 178.588 176.870 0.056 0.000 1.234 210 L CA 0.189 55.038 54.840 0.015 0.000 0.839 210 L CB 0.329 42.399 42.059 0.018 0.000 1.104 210 L HN 0.749 nan 8.230 nan 0.000 0.500 211 E N -0.423 119.805 120.200 0.047 0.000 2.510 211 E HA -0.234 4.116 4.350 -0.000 0.000 0.202 211 E C 0.850 177.477 176.600 0.046 0.000 1.072 211 E CA 0.902 57.339 56.400 0.062 0.000 0.883 211 E CB -0.074 29.653 29.700 0.044 0.000 0.818 211 E HN 0.739 nan 8.360 nan 0.000 0.548 212 D N 0.499 120.922 120.400 0.039 0.000 2.149 212 D HA -0.083 4.557 4.640 -0.000 0.000 0.201 212 D C 1.583 177.904 176.300 0.035 0.000 0.972 212 D CA 2.182 56.200 54.000 0.030 0.000 0.835 212 D CB 0.073 40.891 40.800 0.030 0.000 0.966 212 D HN 0.377 nan 8.370 nan 0.000 0.476 213 G N -0.668 108.162 108.800 0.049 0.000 2.352 213 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.204 213 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.204 213 G C 0.437 175.365 174.900 0.046 0.000 1.004 213 G CA 0.460 45.588 45.100 0.047 0.000 0.648 213 G HN 0.617 nan 8.290 nan 0.000 0.491 214 S N 0.961 116.687 115.700 0.043 0.000 2.587 214 S HA 0.528 4.998 4.470 -0.000 0.000 0.260 214 S C -0.041 174.594 174.600 0.059 0.000 1.353 214 S CA 0.086 58.312 58.200 0.044 0.000 0.995 214 S CB 1.211 64.437 63.200 0.042 0.000 0.912 214 S HN 0.378 nan 8.310 nan 0.000 0.568 215 Q N 1.174 121.008 119.800 0.057 0.000 2.372 215 Q HA 0.243 4.583 4.340 -0.000 0.000 0.259 215 Q C -1.207 174.848 176.000 0.090 0.000 0.993 215 Q CA -0.424 55.423 55.803 0.073 0.000 0.854 215 Q CB 1.169 29.938 28.738 0.052 0.000 1.231 215 Q HN 0.774 nan 8.270 nan 0.000 0.462 216 Y N 6.623 126.913 120.300 -0.018 0.000 2.745 216 Y HA -0.046 4.504 4.550 0.000 0.000 0.335 216 Y C -1.156 174.753 175.900 0.014 0.000 1.212 216 Y CA -1.075 57.008 58.100 -0.028 0.000 1.535 216 Y CB 0.561 38.961 38.460 -0.100 0.000 1.220 216 Y HN 0.509 nan 8.280 nan 0.000 0.531 217 P HA -0.256 nan 4.420 nan 0.000 0.217 217 P C 0.169 177.315 177.300 -0.257 0.000 1.158 217 P CA 1.602 64.519 63.100 -0.306 0.000 0.887 217 P CB 0.285 31.788 31.700 -0.328 0.000 0.792 218 L N -0.420 120.532 121.223 -0.453 0.000 2.469 218 L HA 0.309 4.649 4.340 -0.000 0.000 0.253 218 L C 1.012 178.036 176.870 0.256 0.000 1.143 218 L CA -0.699 54.098 54.840 -0.071 0.000 0.804 218 L CB 0.210 42.262 42.059 -0.012 0.000 1.214 218 L HN 0.066 nan 8.230 nan 0.000 0.476 219 E N -0.906 119.447 120.200 0.254 0.000 2.408 219 E HA 0.769 5.119 4.350 -0.000 0.000 0.275 219 E C -0.965 175.641 176.600 0.009 0.000 0.935 219 E CA -0.987 55.575 56.400 0.271 0.000 0.775 219 E CB 2.255 32.043 29.700 0.146 0.000 1.277 219 E HN 0.625 nan 8.360 nan 0.000 0.455 220 G N 0.527 109.078 108.800 -0.413 0.000 2.788 220 G HA2 0.440 4.400 3.960 -0.000 0.000 0.293 220 G HA3 0.440 4.400 3.960 -0.000 0.000 0.293 220 G C -1.003 173.586 174.900 -0.517 0.000 1.392 220 G CA -1.199 43.584 45.100 -0.529 0.000 0.810 220 G HN 0.390 nan 8.290 nan 0.000 0.508 221 R N -1.093 119.196 120.500 -0.351 0.000 2.738 221 R HA 0.326 4.666 4.340 -0.000 0.000 0.268 221 R C -0.838 175.291 176.300 -0.284 0.000 1.062 221 R CA -0.260 55.695 56.100 -0.242 0.000 1.158 221 R CB 0.727 30.945 30.300 -0.136 0.000 1.046 221 R HN 0.258 nan 8.270 nan 0.000 0.493 222 L N 2.526 123.588 121.223 -0.269 0.000 2.470 222 L HA 0.222 4.562 4.340 -0.000 0.000 0.253 222 L C -0.791 175.753 176.870 -0.544 0.000 1.163 222 L CA -0.292 54.333 54.840 -0.358 0.000 0.932 222 L CB 0.923 42.755 42.059 -0.378 0.000 1.213 222 L HN 0.416 nan 8.230 nan 0.000 0.485 223 E N 2.306 122.314 120.200 -0.321 0.000 2.452 223 E HA -0.033 4.317 4.350 -0.000 0.000 0.261 223 E C 0.277 176.662 176.600 -0.359 0.000 0.987 223 E CA 0.600 56.852 56.400 -0.247 0.000 0.926 223 E CB 0.466 30.112 29.700 -0.091 0.000 0.934 223 E HN 0.541 nan 8.360 nan 0.000 0.452 224 F N 0.194 120.141 119.950 -0.006 0.000 2.749 224 F HA -0.032 4.495 4.527 -0.000 0.000 0.300 224 F C 1.565 177.356 175.800 -0.014 0.000 1.103 224 F CA -0.187 57.808 58.000 -0.008 0.000 1.342 224 F CB 0.415 39.413 39.000 -0.004 0.000 1.098 224 F HN 0.191 nan 8.300 nan 0.000 0.586 225 S N 1.682 117.450 115.700 0.113 0.000 2.516 225 S HA 0.076 4.546 4.470 -0.000 0.000 0.282 225 S C -0.001 174.611 174.600 0.020 0.000 1.286 225 S CA -0.912 57.324 58.200 0.060 0.000 1.066 225 S CB 0.161 63.377 63.200 0.028 0.000 0.884 225 S HN 0.373 nan 8.310 nan 0.000 0.491 226 E N 2.954 123.167 120.200 0.022 0.000 2.398 226 E HA 0.258 4.608 4.350 -0.000 0.000 0.263 226 E C 0.213 176.792 176.600 -0.035 0.000 1.046 226 E CA -0.653 55.746 56.400 -0.003 0.000 0.908 226 E CB 0.611 30.314 29.700 0.005 0.000 0.963 226 E HN 0.304 nan 8.360 nan 0.000 0.431 227 V N 0.916 120.795 119.914 -0.057 0.000 3.307 227 V HA 0.164 4.284 4.120 -0.000 0.000 0.244 227 V C 0.228 176.283 176.094 -0.065 0.000 1.196 227 V CA 0.866 63.116 62.300 -0.083 0.000 1.132 227 V CB -0.081 31.661 31.823 -0.135 0.000 0.875 227 V HN 0.862 nan 8.190 nan 0.000 0.468 228 S N -0.899 114.770 115.700 -0.051 0.000 2.578 228 S HA 0.703 5.173 4.470 -0.000 0.000 0.272 228 S C -1.452 173.132 174.600 -0.027 0.000 1.145 228 S CA -0.613 57.564 58.200 -0.040 0.000 0.835 228 S CB 2.287 65.459 63.200 -0.047 0.000 1.104 228 S HN 0.017 nan 8.310 nan 0.000 0.458 229 V N 1.626 121.527 119.914 -0.020 0.000 2.524 229 V HA 0.424 4.544 4.120 -0.000 0.000 0.297 229 V C -1.154 174.934 176.094 -0.012 0.000 1.035 229 V CA -0.738 61.554 62.300 -0.013 0.000 0.867 229 V CB 1.796 33.614 31.823 -0.008 0.000 1.004 229 V HN 0.983 nan 8.190 nan 0.000 0.426 230 D N 4.013 124.407 120.400 -0.010 0.000 2.498 230 D HA 0.104 4.744 4.640 -0.000 0.000 0.229 230 D C 1.167 177.464 176.300 -0.005 0.000 1.188 230 D CA 0.085 54.080 54.000 -0.008 0.000 1.028 230 D CB 0.990 41.786 40.800 -0.007 0.000 1.087 230 D HN 0.641 nan 8.370 nan 0.000 0.510 231 E N 0.873 121.069 120.200 -0.005 0.000 2.284 231 E HA -0.174 4.176 4.350 -0.000 0.000 0.200 231 E C 1.957 178.556 176.600 -0.002 0.000 1.008 231 E CA 0.677 57.074 56.400 -0.004 0.000 0.829 231 E CB 0.129 29.826 29.700 -0.005 0.000 0.744 231 E HN 0.442 nan 8.360 nan 0.000 0.491 232 G N -0.068 108.731 108.800 -0.002 0.000 2.650 232 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.214 232 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.214 232 G C 1.316 176.217 174.900 0.001 0.000 1.136 232 G CA 0.866 45.965 45.100 -0.001 0.000 0.789 232 G HN 0.172 nan 8.290 nan 0.000 0.536 233 T N -1.327 113.228 114.554 0.001 0.000 2.954 233 T HA 0.366 4.716 4.350 -0.000 0.000 0.252 233 T C 1.925 176.627 174.700 0.004 0.000 0.983 233 T CA 0.883 62.986 62.100 0.004 0.000 0.941 233 T CB 0.666 69.536 68.868 0.005 0.000 1.141 233 T HN 0.817 nan 8.240 nan 0.000 0.500 234 G N 2.410 111.212 108.800 0.003 0.000 2.267 234 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 234 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 234 G C 0.499 175.402 174.900 0.005 0.000 0.998 234 G CA 0.358 45.460 45.100 0.003 0.000 0.620 234 G HN 1.000 nan 8.290 nan 0.000 0.529 235 S N 0.015 115.718 115.700 0.006 0.000 2.560 235 S HA 0.594 5.064 4.470 -0.000 0.000 0.284 235 S C 0.425 175.028 174.600 0.005 0.000 1.327 235 S CA 0.033 58.239 58.200 0.009 0.000 1.055 235 S CB 2.247 65.453 63.200 0.010 0.000 0.868 235 S HN 1.128 nan 8.310 nan 0.000 0.506 236 V N 2.040 121.960 119.914 0.010 0.000 2.966 236 V HA 0.627 4.747 4.120 -0.000 0.000 0.317 236 V C 0.379 176.474 176.094 0.002 0.000 1.070 236 V CA -0.764 61.541 62.300 0.007 0.000 1.008 236 V CB 1.946 33.780 31.823 0.019 0.000 1.070 236 V HN 1.036 nan 8.190 nan 0.000 0.457 237 T N 3.808 118.354 114.554 -0.013 0.000 2.890 237 T HA 0.644 4.994 4.350 -0.000 0.000 0.295 237 T C -0.507 174.166 174.700 -0.045 0.000 0.993 237 T CA -0.162 61.921 62.100 -0.029 0.000 0.979 237 T CB 0.694 69.534 68.868 -0.047 0.000 0.967 237 T HN 0.610 nan 8.240 nan 0.000 0.441 238 I N 0.329 120.872 120.570 -0.045 0.000 2.910 238 I HA 0.768 4.938 4.170 -0.000 0.000 0.310 238 I C -0.464 175.589 176.117 -0.107 0.000 1.043 238 I CA -1.493 59.763 61.300 -0.074 0.000 1.053 238 I CB 2.000 39.968 38.000 -0.053 0.000 1.242 238 I HN 0.259 nan 8.210 nan 0.000 0.452 239 R N 2.081 122.493 120.500 -0.146 0.000 2.562 239 R HA 0.786 5.126 4.340 -0.000 0.000 0.298 239 R C -0.835 175.434 176.300 -0.051 0.000 0.961 239 R CA -0.768 55.252 56.100 -0.133 0.000 0.881 239 R CB 2.163 32.258 30.300 -0.342 0.000 1.159 239 R HN 0.879 nan 8.270 nan 0.000 0.450 240 A N 2.170 125.025 122.820 0.059 0.000 2.306 240 A HA 0.642 4.962 4.320 -0.000 0.000 0.330 240 A C -0.683 177.017 177.584 0.193 0.000 1.146 240 A CA -0.614 51.454 52.037 0.051 0.000 0.827 240 A CB 1.363 20.460 19.000 0.162 0.000 1.178 240 A HN 0.434 nan 8.150 nan 0.000 0.490 241 V N 2.167 122.077 119.914 -0.006 0.000 2.380 241 V HA 0.402 4.522 4.120 -0.000 0.000 0.286 241 V C -1.278 174.724 176.094 -0.153 0.000 1.015 241 V CA -0.153 62.186 62.300 0.065 0.000 0.834 241 V CB 0.240 32.125 31.823 0.104 0.000 1.009 241 V HN 0.685 nan 8.190 nan 0.000 0.428 242 F N 5.119 125.053 119.950 -0.028 0.000 2.425 242 F HA 0.661 5.188 4.527 -0.000 0.000 0.331 242 F C -2.197 173.572 175.800 -0.051 0.000 1.085 242 F CA -2.803 55.184 58.000 -0.022 0.000 1.028 242 F CB 1.540 40.506 39.000 -0.058 0.000 1.177 242 F HN 0.264 nan 8.300 nan 0.000 0.487 243 P HA 0.165 nan 4.420 nan 0.000 0.275 243 P C -0.738 176.668 177.300 0.176 0.000 1.227 243 P CA -0.175 62.981 63.100 0.092 0.000 0.781 243 P CB 0.585 32.335 31.700 0.082 0.000 0.906 244 N N 2.297 121.039 118.700 0.070 0.000 2.672 244 N HA 0.235 4.975 4.740 -0.000 0.000 0.295 244 N C -2.631 172.913 175.510 0.056 0.000 1.924 244 N CA -2.124 50.986 53.050 0.099 0.000 0.851 244 N CB 0.370 38.859 38.487 0.004 0.000 1.281 244 N HN 0.174 nan 8.380 nan 0.000 0.494 245 P HA 0.285 nan 4.420 nan 0.000 0.279 245 P C -0.259 177.064 177.300 0.039 0.000 1.282 245 P CA 0.106 63.220 63.100 0.023 0.000 0.788 245 P CB 0.739 32.445 31.700 0.010 0.000 1.139 246 N N -1.576 117.137 118.700 0.022 0.000 2.922 246 N HA -0.244 4.496 4.740 -0.000 0.000 0.231 246 N C 0.434 175.964 175.510 0.033 0.000 0.889 246 N CA 1.312 54.377 53.050 0.025 0.000 1.027 246 N CB -2.240 36.264 38.487 0.029 0.000 1.059 246 N HN 0.700 nan 8.380 nan 0.000 0.613 247 N N 0.928 119.649 118.700 0.035 0.000 2.727 247 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 247 N C 0.436 175.968 175.510 0.035 0.000 1.048 247 N CA 1.412 54.478 53.050 0.026 0.000 0.714 247 N CB -0.546 37.949 38.487 0.013 0.000 0.959 247 N HN 0.643 nan 8.380 nan 0.000 0.544 248 E N -0.332 119.912 120.200 0.072 0.000 2.072 248 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 248 E C 0.586 177.207 176.600 0.034 0.000 0.982 248 E CA 0.663 57.114 56.400 0.085 0.000 0.803 248 E CB 0.170 29.983 29.700 0.189 0.000 0.755 248 E HN 0.442 nan 8.360 nan 0.000 0.453 249 L N 1.981 123.193 121.223 -0.018 0.000 2.326 249 L HA 0.326 4.666 4.340 -0.000 0.000 0.278 249 L C -0.237 176.592 176.870 -0.069 0.000 1.092 249 L CA -0.283 54.490 54.840 -0.112 0.000 0.810 249 L CB 0.734 42.627 42.059 -0.277 0.000 1.153 249 L HN 0.014 nan 8.230 nan 0.000 0.439 250 L N 3.802 124.990 121.223 -0.059 0.000 2.354 250 L HA 0.552 4.892 4.340 -0.000 0.000 0.264 250 L C -2.382 174.466 176.870 -0.037 0.000 1.008 250 L CA -2.157 52.664 54.840 -0.033 0.000 0.819 250 L CB 2.367 44.419 42.059 -0.011 0.000 1.339 250 L HN 0.300 nan 8.230 nan 0.000 0.420 251 P HA 0.109 nan 4.420 nan 0.000 0.266 251 P C 0.611 177.891 177.300 -0.033 0.000 1.195 251 P CA 0.759 63.843 63.100 -0.027 0.000 0.768 251 P CB 0.696 32.390 31.700 -0.009 0.000 0.838 252 G N 1.532 110.289 108.800 -0.072 0.000 2.194 252 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.236 252 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.236 252 G C 0.169 175.024 174.900 -0.075 0.000 0.987 252 G CA -0.354 44.695 45.100 -0.085 0.000 0.635 252 G HN 0.443 nan 8.290 nan 0.000 0.520 253 M N 0.692 120.262 119.600 -0.050 0.000 2.228 253 M HA 0.464 4.944 4.480 -0.000 0.000 0.351 253 M C -0.308 175.970 176.300 -0.038 0.000 1.233 253 M CA 0.176 55.495 55.300 0.033 0.000 1.129 253 M CB 0.223 32.807 32.600 -0.027 0.000 1.604 253 M HN 0.040 nan 8.290 nan 0.000 0.457 254 F N 3.389 123.281 119.950 -0.097 0.000 2.377 254 F HA 0.369 4.896 4.527 -0.000 0.000 0.360 254 F C 0.450 176.131 175.800 -0.198 0.000 1.147 254 F CA -0.795 57.124 58.000 -0.134 0.000 1.170 254 F CB -0.127 38.808 39.000 -0.109 0.000 1.339 254 F HN 0.316 nan 8.300 nan 0.000 0.552 255 V N 0.012 119.845 119.914 -0.135 0.000 3.420 255 V HA 0.641 4.761 4.120 -0.000 0.000 0.295 255 V C -0.681 175.186 176.094 -0.378 0.000 1.201 255 V CA -0.652 61.532 62.300 -0.193 0.000 0.995 255 V CB 2.085 33.804 31.823 -0.173 0.000 1.244 255 V HN 0.530 nan 8.190 nan 0.000 0.466 256 H N 0.139 119.207 119.070 -0.005 0.000 2.934 256 H HA 0.737 5.293 4.556 -0.000 0.000 0.340 256 H C -0.239 175.112 175.328 0.038 0.000 1.008 256 H CA 0.236 56.299 56.048 0.025 0.000 1.317 256 H CB 1.579 31.363 29.762 0.035 0.000 1.670 256 H HN 1.150 nan 8.280 nan 0.000 0.516 257 A N 3.236 126.173 122.820 0.195 0.000 2.302 257 A HA 0.519 4.839 4.320 -0.000 0.000 0.285 257 A C -0.199 177.493 177.584 0.179 0.000 1.105 257 A CA -0.481 51.681 52.037 0.209 0.000 0.816 257 A CB 0.761 19.881 19.000 0.200 0.000 1.067 257 A HN 0.719 nan 8.150 nan 0.000 0.489 258 Q N 0.584 120.488 119.800 0.173 0.000 2.356 258 Q HA 0.698 5.038 4.340 -0.000 0.000 0.270 258 Q C -1.239 174.826 176.000 0.109 0.000 1.058 258 Q CA -0.299 55.578 55.803 0.125 0.000 0.802 258 Q CB 2.410 31.215 28.738 0.111 0.000 1.303 258 Q HN 0.700 nan 8.270 nan 0.000 0.444 259 L N 0.000 121.278 121.223 0.091 0.000 2.949 259 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 259 L CA 0.000 54.891 54.840 0.086 0.000 0.813 259 L CB 0.000 42.122 42.059 0.105 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502