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 2j60_1_C DATA FIRST_RESID 66 DATA SEQUENCE GPRNcRELLS QGATLSGWYH LCLPEGRALP VFcDMDTEGG GWLVFQRRQD DATA SEQUENCE GSVDFFRSWS SYRAGFGNQE SEFWLGNENL HQLTLQGNWE LRVELEDFNG DATA SEQUENCE NRTFAHYATF RLLGEVDHYQ LALGKFSEGT AGDSLSLHSG RPFTTYDADH DATA SEQUENCE DSSNSNcAVI VHGAWWYASc YRSNLNGRYA VSEAAAHKYG IDWASGRGVG DATA SEQUENCE HPYRRVRMML R 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 66 G HA2 0.000 nan 3.960 nan 0.000 0.244 66 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 66 G C 0.000 174.914 174.900 0.023 0.000 0.946 66 G CA 0.000 45.117 45.100 0.029 0.000 0.502 67 P HA 0.574 nan 4.420 nan 0.000 0.279 67 P C 0.480 177.798 177.300 0.029 0.000 1.252 67 P CA -0.165 62.941 63.100 0.010 0.000 0.811 67 P CB 1.513 33.208 31.700 -0.009 0.000 1.035 68 R N 0.105 120.619 120.500 0.023 0.000 2.344 68 R HA 0.188 4.531 4.340 0.004 0.000 0.209 68 R C 0.767 177.141 176.300 0.123 0.000 0.886 68 R CA 0.567 56.706 56.100 0.065 0.000 1.040 68 R CB -0.633 29.696 30.300 0.049 0.000 1.114 68 R HN 0.734 nan 8.270 nan 0.000 0.547 69 N N -2.636 116.096 118.700 0.053 0.000 2.823 69 N HA 0.186 4.929 4.740 0.004 0.000 0.251 69 N C 0.270 175.762 175.510 -0.030 0.000 1.392 69 N CA -0.205 52.888 53.050 0.071 0.000 0.864 69 N CB 1.025 39.460 38.487 -0.087 0.000 1.481 69 N HN -0.081 nan 8.380 nan 0.000 0.508 70 c N 0.703 119.287 118.600 -0.026 0.000 2.422 70 c HA 0.072 4.645 4.570 0.004 0.000 0.279 70 c C 2.430 176.412 174.090 -0.180 0.000 1.305 70 c CA 0.394 56.652 56.329 -0.118 0.000 1.757 70 c CB -0.935 41.527 42.510 -0.080 0.000 1.962 70 c HN 0.609 nan 8.230 nan 0.000 0.499 71 R N 0.722 121.107 120.500 -0.191 0.000 2.091 71 R HA -0.186 4.157 4.340 0.004 0.000 0.238 71 R C 2.223 178.416 176.300 -0.178 0.000 1.136 71 R CA 1.654 57.627 56.100 -0.213 0.000 0.959 71 R CB -0.447 29.702 30.300 -0.252 0.000 0.856 71 R HN 0.680 nan 8.270 nan 0.000 0.437 72 E N 0.720 120.825 120.200 -0.158 0.000 2.072 72 E HA -0.165 4.187 4.350 0.004 0.000 0.191 72 E C 2.093 178.611 176.600 -0.136 0.000 0.985 72 E CA 0.788 57.111 56.400 -0.129 0.000 0.801 72 E CB 0.015 29.655 29.700 -0.099 0.000 0.750 72 E HN 0.252 nan 8.360 nan 0.000 0.452 73 L N 0.444 121.563 121.223 -0.174 0.000 2.017 73 L HA -0.203 4.140 4.340 0.004 0.000 0.208 73 L C 2.620 179.349 176.870 -0.236 0.000 1.073 73 L CA 0.570 55.266 54.840 -0.239 0.000 0.745 73 L CB -0.481 41.333 42.059 -0.408 0.000 0.894 73 L HN 0.280 nan 8.230 nan 0.000 0.432 74 L N 0.157 121.242 121.223 -0.229 0.000 1.990 74 L HA -0.256 4.087 4.340 0.004 0.000 0.213 74 L C 2.860 179.651 176.870 -0.132 0.000 1.072 74 L CA 2.369 57.101 54.840 -0.180 0.000 0.755 74 L CB -0.875 41.086 42.059 -0.165 0.000 0.889 74 L HN 0.444 nan 8.230 nan 0.000 0.432 75 S N -1.590 114.035 115.700 -0.125 0.000 2.442 75 S HA -0.227 4.246 4.470 0.004 0.000 0.236 75 S C 1.706 176.256 174.600 -0.083 0.000 1.007 75 S CA 1.195 59.337 58.200 -0.098 0.000 0.965 75 S CB -0.548 62.593 63.200 -0.098 0.000 0.773 75 S HN 0.719 nan 8.310 nan 0.000 0.504 76 Q N 0.250 119.996 119.800 -0.091 0.000 2.320 76 Q HA 0.339 4.681 4.340 0.004 0.000 0.201 76 Q C 1.182 177.145 176.000 -0.060 0.000 0.910 76 Q CA 0.266 56.027 55.803 -0.070 0.000 0.946 76 Q CB 0.313 29.010 28.738 -0.068 0.000 1.062 76 Q HN 0.802 nan 8.270 nan 0.000 0.503 77 G N 0.423 109.181 108.800 -0.070 0.000 2.176 77 G HA2 -0.268 3.695 3.960 0.004 0.000 0.232 77 G HA3 -0.268 3.695 3.960 0.004 0.000 0.232 77 G C 0.247 175.117 174.900 -0.050 0.000 0.986 77 G CA -0.136 44.934 45.100 -0.050 0.000 0.643 77 G HN 0.414 nan 8.290 nan 0.000 0.522 78 A N 1.405 124.165 122.820 -0.099 0.000 2.906 78 A HA 0.601 4.923 4.320 0.004 0.000 0.289 78 A C 1.549 179.063 177.584 -0.117 0.000 1.675 78 A CA 1.437 53.400 52.037 -0.123 0.000 1.372 78 A CB -0.467 18.296 19.000 -0.395 0.000 1.091 78 A HN 1.276 nan 8.150 nan 0.000 0.579 79 T N -0.716 113.820 114.554 -0.031 0.000 3.060 79 T HA 0.294 4.647 4.350 0.004 0.000 0.249 79 T C 0.218 174.921 174.700 0.005 0.000 1.079 79 T CA 0.011 62.094 62.100 -0.027 0.000 1.013 79 T CB -0.208 68.651 68.868 -0.015 0.000 0.975 79 T HN 0.199 nan 8.240 nan 0.000 0.518 80 L N 2.405 123.661 121.223 0.055 0.000 2.282 80 L HA 0.512 4.855 4.340 0.004 0.000 0.288 80 L C 0.260 177.179 176.870 0.083 0.000 1.033 80 L CA -0.635 54.246 54.840 0.068 0.000 0.807 80 L CB 1.388 43.496 42.059 0.081 0.000 1.209 80 L HN 0.072 nan 8.230 nan 0.000 0.423 81 S N 1.658 117.359 115.700 0.002 0.000 2.562 81 S HA 0.712 5.185 4.470 0.004 0.000 0.281 81 S C 0.513 174.958 174.600 -0.258 0.000 1.333 81 S CA 0.337 58.444 58.200 -0.156 0.000 1.052 81 S CB 0.784 63.930 63.200 -0.091 0.000 0.884 81 S HN 1.001 nan 8.310 nan 0.000 0.506 82 G N 1.324 109.697 108.800 -0.711 0.000 2.351 82 G HA2 0.227 4.190 3.960 0.004 0.000 0.279 82 G HA3 0.227 4.190 3.960 0.004 0.000 0.279 82 G C -2.255 172.211 174.900 -0.723 0.000 1.297 82 G CA -1.122 43.626 45.100 -0.587 0.000 0.886 82 G HN 0.574 nan 8.290 nan 0.000 0.493 83 W N 0.689 121.764 121.300 -0.375 0.000 2.335 83 W HA 0.745 5.408 4.660 0.005 0.000 0.307 83 W C -0.488 175.741 176.519 -0.484 0.000 1.117 83 W CA -0.170 57.021 57.345 -0.257 0.000 1.228 83 W CB 0.913 30.300 29.460 -0.121 0.000 1.240 83 W HN 0.487 nan 8.180 nan 0.000 0.468 84 Y N 0.465 120.822 120.300 0.094 0.000 2.662 84 Y HA 0.401 4.954 4.550 0.004 0.000 0.335 84 Y C -0.231 175.732 175.900 0.105 0.000 1.066 84 Y CA -1.382 56.787 58.100 0.115 0.000 1.116 84 Y CB 1.434 39.904 38.460 0.018 0.000 1.308 84 Y HN 0.159 nan 8.280 nan 0.000 0.502 85 H N 0.908 120.108 119.070 0.216 0.000 2.519 85 H HA 0.466 5.025 4.556 0.004 0.000 0.316 85 H C -0.828 174.565 175.328 0.109 0.000 1.065 85 H CA -0.410 55.718 56.048 0.133 0.000 1.264 85 H CB 0.605 30.419 29.762 0.087 0.000 1.413 85 H HN 0.327 nan 8.280 nan 0.000 0.465 86 L N 1.956 123.259 121.223 0.134 0.000 2.379 86 L HA 0.314 4.657 4.340 0.004 0.000 0.269 86 L C -0.052 176.877 176.870 0.099 0.000 1.084 86 L CA -0.745 54.156 54.840 0.103 0.000 0.802 86 L CB 1.380 43.484 42.059 0.075 0.000 1.175 86 L HN 0.574 nan 8.230 nan 0.000 0.448 87 C N 4.131 123.479 119.300 0.080 0.000 2.264 87 C HA 0.465 4.928 4.460 0.004 0.000 0.324 87 C C 0.452 175.469 174.990 0.045 0.000 1.267 87 C CA -0.734 58.322 59.018 0.063 0.000 1.618 87 C CB -0.570 27.202 27.740 0.053 0.000 2.278 87 C HN 0.597 nan 8.230 nan 0.000 0.499 88 L N 7.869 129.111 121.223 0.033 0.000 2.472 88 L HA 0.267 4.610 4.340 0.004 0.000 0.260 88 L C -0.746 176.134 176.870 0.017 0.000 1.209 88 L CA -1.097 53.753 54.840 0.017 0.000 0.817 88 L CB 0.466 42.523 42.059 -0.003 0.000 1.106 88 L HN 0.524 nan 8.230 nan 0.000 0.479 89 P HA -0.209 nan 4.420 nan 0.000 0.216 89 P C 1.171 178.475 177.300 0.007 0.000 1.153 89 P CA 1.993 65.098 63.100 0.008 0.000 0.858 89 P CB 0.006 31.704 31.700 -0.002 0.000 0.789 90 E N -0.398 119.805 120.200 0.004 0.000 2.331 90 E HA -0.037 4.315 4.350 0.004 0.000 0.199 90 E C 1.797 178.405 176.600 0.013 0.000 1.008 90 E CA 1.812 58.217 56.400 0.009 0.000 0.843 90 E CB -1.606 28.100 29.700 0.010 0.000 0.761 90 E HN 0.430 nan 8.360 nan 0.000 0.507 91 G N -0.632 108.177 108.800 0.015 0.000 2.213 91 G HA2 -0.281 3.681 3.960 0.004 0.000 0.226 91 G HA3 -0.281 3.681 3.960 0.004 0.000 0.226 91 G C 0.653 175.568 174.900 0.025 0.000 0.992 91 G CA 0.335 45.446 45.100 0.019 0.000 0.632 91 G HN 0.759 nan 8.290 nan 0.000 0.511 92 R N 1.274 121.788 120.500 0.024 0.000 2.401 92 R HA 0.585 4.928 4.340 0.004 0.000 0.299 92 R C 0.750 177.078 176.300 0.046 0.000 1.064 92 R CA 0.439 56.557 56.100 0.030 0.000 1.000 92 R CB 0.280 30.593 30.300 0.021 0.000 0.973 92 R HN 0.626 nan 8.270 nan 0.000 0.438 93 A N 5.048 127.912 122.820 0.074 0.000 2.409 93 A HA 0.291 4.614 4.320 0.004 0.000 0.262 93 A C -0.880 176.768 177.584 0.107 0.000 1.113 93 A CA -0.510 51.606 52.037 0.133 0.000 0.790 93 A CB 0.587 19.715 19.000 0.214 0.000 1.046 93 A HN 0.640 nan 8.150 nan 0.000 0.496 94 L N 5.159 126.413 121.223 0.052 0.000 2.343 94 L HA 0.567 4.909 4.340 0.004 0.000 0.278 94 L C -2.605 174.155 176.870 -0.182 0.000 0.996 94 L CA -2.007 52.805 54.840 -0.047 0.000 0.831 94 L CB 1.846 43.887 42.059 -0.029 0.000 1.232 94 L HN 0.328 nan 8.230 nan 0.000 0.413 95 P HA 0.203 nan 4.420 nan 0.000 0.267 95 P C -1.128 176.210 177.300 0.064 0.000 1.209 95 P CA 0.057 62.958 63.100 -0.333 0.000 0.763 95 P CB 0.823 32.339 31.700 -0.307 0.000 0.816 96 V N 1.157 121.164 119.914 0.154 0.000 3.078 96 V HA 0.602 4.724 4.120 0.004 0.000 0.311 96 V C -1.069 174.876 176.094 -0.247 0.000 1.138 96 V CA -1.244 61.106 62.300 0.083 0.000 1.007 96 V CB 2.149 33.989 31.823 0.028 0.000 1.045 96 V HN 0.251 nan 8.190 nan 0.000 0.432 97 F N 2.588 121.990 119.950 -0.912 0.000 2.391 97 F HA 0.710 5.240 4.527 0.004 0.000 0.359 97 F C 0.084 175.679 175.800 -0.341 0.000 1.122 97 F CA -0.370 56.989 58.000 -1.069 0.000 1.120 97 F CB 0.476 38.681 39.000 -1.323 0.000 1.142 97 F HN 0.737 nan 8.300 nan 0.000 0.483 98 c N 5.624 123.866 118.600 -0.595 0.000 2.303 98 c HA 0.308 4.881 4.570 0.004 0.000 0.326 98 c C -0.341 173.483 174.090 -0.444 0.000 1.285 98 c CA -0.827 55.327 56.329 -0.292 0.000 1.675 98 c CB 0.519 42.913 42.510 -0.192 0.000 2.289 98 c HN 0.694 nan 8.230 nan 0.000 0.512 99 D N 3.569 123.930 120.400 -0.065 0.000 2.317 99 D HA 0.284 4.926 4.640 0.004 0.000 0.234 99 D C 0.290 176.638 176.300 0.080 0.000 1.112 99 D CA -0.339 53.689 54.000 0.047 0.000 0.840 99 D CB 0.918 41.868 40.800 0.250 0.000 1.078 99 D HN 0.333 nan 8.370 nan 0.000 0.486 100 M N 2.981 122.588 119.600 0.012 0.000 2.419 100 M HA 0.127 4.609 4.480 0.004 0.000 0.252 100 M C 0.535 176.856 176.300 0.036 0.000 1.143 100 M CA 0.059 55.356 55.300 -0.004 0.000 0.985 100 M CB -0.088 32.479 32.600 -0.055 0.000 1.489 100 M HN 0.430 nan 8.290 nan 0.000 0.484 101 D N -0.051 120.397 120.400 0.080 0.000 2.856 101 D HA 0.041 4.683 4.640 0.004 0.000 0.283 101 D C 0.030 176.391 176.300 0.102 0.000 1.051 101 D CA 0.663 54.705 54.000 0.070 0.000 0.965 101 D CB 0.624 41.457 40.800 0.056 0.000 1.201 101 D HN 0.014 nan 8.370 nan 0.000 0.474 102 T N 2.572 117.206 114.554 0.134 0.000 2.866 102 T HA -0.033 4.320 4.350 0.004 0.000 0.293 102 T C -0.287 174.553 174.700 0.234 0.000 1.005 102 T CA 0.424 62.574 62.100 0.083 0.000 1.162 102 T CB 0.408 69.218 68.868 -0.096 0.000 0.968 102 T HN 0.168 nan 8.240 nan 0.000 0.530 103 E N 1.923 122.186 120.200 0.105 0.000 2.294 103 E HA -0.283 4.070 4.350 0.004 0.000 0.228 103 E C 1.083 177.784 176.600 0.169 0.000 1.253 103 E CA 1.207 57.692 56.400 0.141 0.000 0.716 103 E CB -1.794 28.030 29.700 0.208 0.000 1.184 103 E HN 1.292 nan 8.360 nan 0.000 0.374 104 G N -1.582 107.278 108.800 0.101 0.000 2.141 104 G HA2 -0.010 3.952 3.960 0.004 0.000 0.231 104 G HA3 -0.010 3.952 3.960 0.004 0.000 0.231 104 G C 0.680 175.594 174.900 0.024 0.000 0.984 104 G CA 0.648 45.771 45.100 0.038 0.000 0.660 104 G HN 1.521 nan 8.290 nan 0.000 0.525 105 G N -1.280 107.587 108.800 0.112 0.000 2.856 105 G HA2 0.465 4.428 3.960 0.004 0.000 0.674 105 G HA3 0.465 4.428 3.960 0.004 0.000 0.674 105 G C 1.534 176.367 174.900 -0.112 0.000 1.519 105 G CA 1.123 46.271 45.100 0.080 0.000 0.940 105 G HN 2.604 nan 8.290 nan 0.000 0.564 106 G N -1.704 107.029 108.800 -0.112 0.000 2.155 106 G HA2 -0.012 3.950 3.960 0.004 0.000 0.135 106 G HA3 -0.012 3.950 3.960 0.004 0.000 0.135 106 G C 0.049 174.771 174.900 -0.296 0.000 1.023 106 G CA 0.498 45.449 45.100 -0.248 0.000 0.688 106 G HN 1.435 nan 8.290 nan 0.000 0.499 107 W N 0.134 121.424 121.300 -0.016 0.000 2.361 107 W HA 0.690 5.352 4.660 0.004 0.000 0.309 107 W C 0.591 177.140 176.519 0.051 0.000 1.122 107 W CA -1.018 56.349 57.345 0.036 0.000 1.208 107 W CB 1.195 30.676 29.460 0.035 0.000 1.246 107 W HN 0.180 nan 8.180 nan 0.000 0.490 108 L N 4.974 126.396 121.223 0.331 0.000 2.283 108 L HA 0.358 4.700 4.340 0.004 0.000 0.287 108 L C -0.385 176.659 176.870 0.289 0.000 1.073 108 L CA -0.458 54.537 54.840 0.257 0.000 0.822 108 L CB 0.220 42.429 42.059 0.252 0.000 1.186 108 L HN 0.150 nan 8.230 nan 0.000 0.436 109 V N 6.658 126.723 119.914 0.252 0.000 2.389 109 V HA 0.025 4.147 4.120 0.004 0.000 0.264 109 V C 0.611 176.836 176.094 0.217 0.000 1.049 109 V CA -0.104 62.297 62.300 0.167 0.000 0.932 109 V CB 0.524 32.467 31.823 0.199 0.000 1.011 109 V HN 0.774 nan 8.190 nan 0.000 0.475 110 F N 1.651 121.592 119.950 -0.014 0.000 2.695 110 F HA 0.503 5.032 4.527 0.003 0.000 0.303 110 F C 0.501 176.131 175.800 -0.284 0.000 1.091 110 F CA -0.111 57.832 58.000 -0.095 0.000 1.300 110 F CB 0.334 39.131 39.000 -0.339 0.000 1.071 110 F HN 0.444 nan 8.300 nan 0.000 0.578 111 Q N 1.776 121.130 119.800 -0.743 0.000 2.353 111 Q HA 0.466 4.808 4.340 0.004 0.000 0.275 111 Q C -1.785 173.759 176.000 -0.760 0.000 1.029 111 Q CA -0.555 54.845 55.803 -0.671 0.000 0.848 111 Q CB 2.896 31.500 28.738 -0.224 0.000 1.390 111 Q HN 0.567 nan 8.270 nan 0.000 0.401 112 R N 2.411 122.450 120.500 -0.769 0.000 2.535 112 R HA 0.511 4.853 4.340 0.004 0.000 0.274 112 R C -1.312 174.831 176.300 -0.261 0.000 1.090 112 R CA -0.503 55.290 56.100 -0.512 0.000 0.930 112 R CB 1.198 31.154 30.300 -0.573 0.000 1.223 112 R HN 0.532 nan 8.270 nan 0.000 0.441 113 R N 3.079 123.458 120.500 -0.201 0.000 2.670 113 R HA 0.274 4.616 4.340 0.004 0.000 0.289 113 R C -0.118 176.138 176.300 -0.074 0.000 0.965 113 R CA -0.621 55.394 56.100 -0.142 0.000 0.899 113 R CB 1.895 32.111 30.300 -0.140 0.000 1.173 113 R HN 0.945 nan 8.270 nan 0.000 0.456 114 Q N -0.618 119.124 119.800 -0.097 0.000 1.671 114 Q HA 0.043 4.386 4.340 0.004 0.000 0.177 114 Q C -0.423 175.510 176.000 -0.111 0.000 0.680 114 Q CA 0.171 55.947 55.803 -0.045 0.000 0.748 114 Q CB 0.502 29.215 28.738 -0.041 0.000 1.198 114 Q HN 0.544 nan 8.270 nan 0.000 0.387 115 D N -0.688 119.449 120.400 -0.439 0.000 2.292 115 D HA 0.170 4.812 4.640 0.004 0.000 0.322 115 D C 1.217 177.025 176.300 -0.819 0.000 1.087 115 D CA 0.810 54.549 54.000 -0.435 0.000 0.857 115 D CB 0.192 40.915 40.800 -0.127 0.000 1.445 115 D HN 0.376 nan 8.370 nan 0.000 0.528 116 G N 0.736 108.885 108.800 -1.085 0.000 2.157 116 G HA2 -0.339 3.624 3.960 0.004 0.000 0.248 116 G HA3 -0.339 3.624 3.960 0.004 0.000 0.248 116 G C 1.152 175.984 174.900 -0.113 0.000 0.979 116 G CA 0.968 45.693 45.100 -0.626 0.000 0.650 116 G HN 0.853 nan 8.290 nan 0.000 0.529 117 S N -1.565 114.080 115.700 -0.091 0.000 2.507 117 S HA 0.368 4.840 4.470 0.004 0.000 0.235 117 S C 0.832 175.481 174.600 0.081 0.000 0.988 117 S CA 1.002 59.212 58.200 0.016 0.000 0.944 117 S CB 0.538 63.746 63.200 0.013 0.000 0.762 117 S HN 0.960 nan 8.310 nan 0.000 0.526 118 V N 2.245 122.251 119.914 0.152 0.000 2.495 118 V HA 0.382 4.505 4.120 0.004 0.000 0.298 118 V C -0.653 175.626 176.094 0.309 0.000 1.031 118 V CA -1.029 61.399 62.300 0.213 0.000 0.871 118 V CB 1.666 33.651 31.823 0.270 0.000 0.988 118 V HN 0.266 nan 8.190 nan 0.000 0.432 119 D N 2.672 123.172 120.400 0.167 0.000 2.383 119 D HA 0.193 4.835 4.640 0.004 0.000 0.252 119 D C 0.118 176.465 176.300 0.079 0.000 1.166 119 D CA 0.334 54.440 54.000 0.177 0.000 0.879 119 D CB 0.683 41.529 40.800 0.077 0.000 1.164 119 D HN 0.364 nan 8.370 nan 0.000 0.462 120 F N 2.726 122.765 119.950 0.149 0.000 2.695 120 F HA 0.236 4.765 4.527 0.004 0.000 0.303 120 F C 0.382 176.326 175.800 0.240 0.000 1.091 120 F CA -0.563 57.572 58.000 0.226 0.000 1.300 120 F CB 0.059 39.304 39.000 0.409 0.000 1.071 120 F HN 0.326 nan 8.300 nan 0.000 0.578 121 F N 3.874 123.868 119.950 0.074 0.000 2.462 121 F HA 0.413 4.941 4.527 0.001 0.000 0.354 121 F C 0.187 176.067 175.800 0.134 0.000 1.192 121 F CA -0.671 57.314 58.000 -0.025 0.000 1.173 121 F CB -0.430 38.330 39.000 -0.400 0.000 1.402 121 F HN -0.187 nan 8.300 nan 0.000 0.595 122 R N 2.418 122.964 120.500 0.077 0.000 2.771 122 R HA 0.347 4.689 4.340 0.004 0.000 0.274 122 R C -0.280 175.996 176.300 -0.040 0.000 0.987 122 R CA -0.791 55.300 56.100 -0.014 0.000 0.908 122 R CB 1.722 31.717 30.300 -0.508 0.000 1.213 122 R HN 0.551 nan 8.270 nan 0.000 0.468 123 S N 0.682 116.285 115.700 -0.161 0.000 2.580 123 S HA -0.024 4.448 4.470 0.004 0.000 0.266 123 S C 1.285 175.909 174.600 0.039 0.000 1.354 123 S CA -0.669 57.348 58.200 -0.305 0.000 1.008 123 S CB 0.718 63.867 63.200 -0.084 0.000 0.898 123 S HN 0.768 nan 8.310 nan 0.000 0.555 124 W N 1.791 123.023 121.300 -0.113 0.000 2.301 124 W HA -0.239 4.422 4.660 0.002 0.000 0.325 124 W C 2.161 178.762 176.519 0.136 0.000 1.250 124 W CA 2.192 59.587 57.345 0.082 0.000 1.261 124 W CB -0.983 28.526 29.460 0.082 0.000 1.157 124 W HN 0.751 nan 8.180 nan 0.000 0.473 125 S N 0.367 116.211 115.700 0.239 0.000 2.399 125 S HA -0.174 4.299 4.470 0.004 0.000 0.231 125 S C 1.948 176.573 174.600 0.041 0.000 1.022 125 S CA 1.579 59.853 58.200 0.123 0.000 0.983 125 S CB -0.412 62.879 63.200 0.151 0.000 0.803 125 S HN 0.227 nan 8.310 nan 0.000 0.480 126 S N 0.032 115.757 115.700 0.041 0.000 2.355 126 S HA -0.046 4.426 4.470 0.004 0.000 0.222 126 S C 1.559 176.201 174.600 0.070 0.000 1.031 126 S CA 1.032 59.241 58.200 0.016 0.000 0.993 126 S CB -0.387 62.748 63.200 -0.108 0.000 0.859 126 S HN 0.568 nan 8.310 nan 0.000 0.453 127 Y N 1.579 121.894 120.300 0.025 0.000 2.352 127 Y HA -0.015 4.537 4.550 0.003 0.000 0.292 127 Y C 2.524 178.321 175.900 -0.172 0.000 1.136 127 Y CA 1.138 59.213 58.100 -0.042 0.000 1.227 127 Y CB -0.121 38.227 38.460 -0.186 0.000 0.991 127 Y HN 0.117 nan 8.280 nan 0.000 0.545 128 R N -0.087 120.307 120.500 -0.176 0.000 2.066 128 R HA -0.120 4.223 4.340 0.004 0.000 0.232 128 R C 2.133 178.351 176.300 -0.136 0.000 1.131 128 R CA 1.360 57.286 56.100 -0.291 0.000 0.955 128 R CB -0.330 29.852 30.300 -0.197 0.000 0.851 128 R HN 0.248 nan 8.270 nan 0.000 0.432 129 A N -0.045 122.754 122.820 -0.035 0.000 2.132 129 A HA 0.304 4.626 4.320 0.004 0.000 0.213 129 A C 0.700 178.285 177.584 0.002 0.000 1.154 129 A CA 0.736 52.766 52.037 -0.012 0.000 0.753 129 A CB -0.044 18.963 19.000 0.013 0.000 0.826 129 A HN 0.624 nan 8.150 nan 0.000 0.469 130 G N -1.339 107.498 108.800 0.063 0.000 2.730 130 G HA2 0.270 4.232 3.960 0.004 0.000 0.686 130 G HA3 0.270 4.232 3.960 0.004 0.000 0.686 130 G C -0.514 174.435 174.900 0.082 0.000 1.343 130 G CA -0.311 44.815 45.100 0.043 0.000 0.826 130 G HN 1.801 nan 8.290 nan 0.000 0.582 131 F N -1.565 118.371 119.950 -0.025 0.000 2.741 131 F HA 0.905 5.437 4.527 0.007 0.000 0.311 131 F C 0.628 176.390 175.800 -0.064 0.000 1.149 131 F CA 0.107 58.043 58.000 -0.107 0.000 0.930 131 F CB 1.066 39.923 39.000 -0.237 0.000 1.312 131 F HN 2.482 nan 8.300 nan 0.000 0.450 132 G N 1.556 110.475 108.800 0.198 0.000 2.337 132 G HA2 0.184 4.147 3.960 0.004 0.000 0.197 132 G HA3 0.184 4.147 3.960 0.004 0.000 0.197 132 G C -2.253 172.688 174.900 0.069 0.000 1.238 132 G CA -0.748 44.448 45.100 0.160 0.000 1.119 132 G HN 0.992 nan 8.290 nan 0.000 0.514 133 N N 0.269 119.027 118.700 0.096 0.000 2.352 133 N HA 0.390 5.133 4.740 0.004 0.000 0.291 133 N C 0.941 176.419 175.510 -0.054 0.000 1.040 133 N CA -0.506 52.538 53.050 -0.010 0.000 0.864 133 N CB 2.012 40.518 38.487 0.031 0.000 1.440 133 N HN 0.679 nan 8.380 nan 0.000 0.483 134 Q N 0.660 120.244 119.800 -0.360 0.000 2.181 134 Q HA -0.200 4.142 4.340 0.004 0.000 0.205 134 Q C 1.194 177.175 176.000 -0.031 0.000 0.980 134 Q CA 1.332 56.738 55.803 -0.661 0.000 0.862 134 Q CB 0.227 28.111 28.738 -1.425 0.000 0.905 134 Q HN 0.662 nan 8.270 nan 0.000 0.429 135 E N -0.096 120.093 120.200 -0.019 0.000 2.268 135 E HA -0.145 4.207 4.350 0.004 0.000 0.195 135 E C 1.138 177.821 176.600 0.139 0.000 0.995 135 E CA 1.302 57.755 56.400 0.087 0.000 0.836 135 E CB 0.319 30.040 29.700 0.034 0.000 0.763 135 E HN 0.349 nan 8.360 nan 0.000 0.491 136 S N -1.387 114.418 115.700 0.175 0.000 5.058 136 S HA 0.188 4.660 4.470 0.004 0.000 0.145 136 S C 0.037 174.774 174.600 0.229 0.000 1.005 136 S CA -0.776 57.520 58.200 0.159 0.000 1.316 136 S CB 0.415 63.670 63.200 0.092 0.000 2.001 136 S HN 0.074 nan 8.310 nan 0.000 0.729 137 E N 0.979 121.331 120.200 0.252 0.000 2.212 137 E HA 0.723 5.076 4.350 0.004 0.000 0.268 137 E C -1.455 175.402 176.600 0.429 0.000 0.902 137 E CA -0.805 55.762 56.400 0.278 0.000 0.779 137 E CB 2.208 32.092 29.700 0.306 0.000 1.172 137 E HN 0.561 nan 8.360 nan 0.000 0.409 138 F N -0.942 119.184 119.950 0.294 0.000 2.807 138 F HA 0.534 5.063 4.527 0.003 0.000 0.316 138 F C -2.102 173.731 175.800 0.056 0.000 1.162 138 F CA -1.190 56.841 58.000 0.051 0.000 0.910 138 F CB 1.244 40.273 39.000 0.049 0.000 1.314 138 F HN 0.529 nan 8.300 nan 0.000 0.454 139 W N 4.709 125.763 121.300 -0.412 0.000 2.781 139 W HA 0.429 5.092 4.660 0.004 0.000 0.333 139 W C -0.530 175.919 176.519 -0.116 0.000 1.047 139 W CA -0.962 56.172 57.345 -0.352 0.000 1.236 139 W CB 2.263 31.186 29.460 -0.895 0.000 1.394 139 W HN 0.879 nan 8.180 nan 0.000 0.466 140 L N 5.186 126.171 121.223 -0.397 0.000 2.141 140 L HA 0.241 4.583 4.340 0.004 0.000 0.209 140 L C 0.790 177.477 176.870 -0.305 0.000 1.094 140 L CA 2.521 57.242 54.840 -0.199 0.000 0.763 140 L CB -0.637 41.354 42.059 -0.114 0.000 0.908 140 L HN 0.693 nan 8.230 nan 0.000 0.437 141 G N -1.254 107.222 108.800 -0.540 0.000 3.101 141 G HA2 -0.169 3.793 3.960 0.004 0.000 0.672 141 G HA3 -0.169 3.793 3.960 0.004 0.000 0.672 141 G C -0.013 174.738 174.900 -0.248 0.000 1.331 141 G CA -0.133 44.865 45.100 -0.169 0.000 0.925 141 G HN 0.075 nan 8.290 nan 0.000 0.596 142 N N 0.513 119.075 118.700 -0.231 0.000 2.104 142 N HA -0.107 4.636 4.740 0.004 0.000 0.190 142 N C 2.000 177.077 175.510 -0.722 0.000 1.024 142 N CA 1.628 54.285 53.050 -0.655 0.000 0.853 142 N CB -0.033 37.647 38.487 -1.345 0.000 1.008 142 N HN 0.801 nan 8.380 nan 0.000 0.424 143 E N 1.174 121.044 120.200 -0.551 0.000 2.077 143 E HA -0.081 4.271 4.350 0.004 0.000 0.193 143 E C 1.460 178.006 176.600 -0.090 0.000 0.989 143 E CA 1.114 57.412 56.400 -0.169 0.000 0.800 143 E CB -0.178 29.517 29.700 -0.007 0.000 0.746 143 E HN 0.220 nan 8.360 nan 0.000 0.452 144 N N 0.249 118.857 118.700 -0.154 0.000 2.043 144 N HA -0.168 4.575 4.740 0.004 0.000 0.193 144 N C 1.923 177.305 175.510 -0.215 0.000 1.037 144 N CA 1.408 54.364 53.050 -0.157 0.000 0.851 144 N CB -0.427 37.961 38.487 -0.165 0.000 1.027 144 N HN 0.243 nan 8.380 nan 0.000 0.422 145 L N 0.313 121.369 121.223 -0.277 0.000 2.042 145 L HA -0.198 4.144 4.340 0.004 0.000 0.210 145 L C 2.512 179.254 176.870 -0.215 0.000 1.076 145 L CA 1.241 55.887 54.840 -0.324 0.000 0.749 145 L CB -0.624 41.218 42.059 -0.360 0.000 0.893 145 L HN 0.421 nan 8.230 nan 0.000 0.432 146 H N -0.250 118.708 119.070 -0.185 0.000 2.293 146 H HA -0.175 4.383 4.556 0.004 0.000 0.300 146 H C 2.232 177.509 175.328 -0.085 0.000 1.082 146 H CA 1.540 57.540 56.048 -0.080 0.000 1.308 146 H CB 0.274 30.088 29.762 0.087 0.000 1.375 146 H HN 0.313 nan 8.280 nan 0.000 0.495 147 Q N 0.792 120.433 119.800 -0.265 0.000 2.077 147 Q HA -0.151 4.191 4.340 0.004 0.000 0.206 147 Q C 2.884 178.743 176.000 -0.235 0.000 0.989 147 Q CA 1.241 56.885 55.803 -0.263 0.000 0.853 147 Q CB -0.518 28.147 28.738 -0.121 0.000 0.907 147 Q HN 0.529 nan 8.270 nan 0.000 0.418 148 L N 0.267 121.327 121.223 -0.271 0.000 2.042 148 L HA -0.183 4.159 4.340 0.004 0.000 0.210 148 L C 2.249 178.881 176.870 -0.398 0.000 1.076 148 L CA 1.805 56.427 54.840 -0.364 0.000 0.749 148 L CB -0.637 41.036 42.059 -0.643 0.000 0.893 148 L HN 0.321 nan 8.230 nan 0.000 0.432 149 T N -3.548 110.744 114.554 -0.436 0.000 3.144 149 T HA 0.130 4.483 4.350 0.004 0.000 0.249 149 T C 1.616 176.272 174.700 -0.073 0.000 1.089 149 T CA -0.092 61.818 62.100 -0.316 0.000 0.989 149 T CB -0.127 68.539 68.868 -0.338 0.000 0.992 149 T HN 0.160 nan 8.240 nan 0.000 0.540 150 L N -0.166 120.976 121.223 -0.135 0.000 2.191 150 L HA 0.044 4.387 4.340 0.004 0.000 0.212 150 L C 1.192 178.076 176.870 0.024 0.000 1.103 150 L CA 1.068 55.849 54.840 -0.098 0.000 0.769 150 L CB -0.143 41.808 42.059 -0.181 0.000 0.908 150 L HN 0.364 nan 8.230 nan 0.000 0.438 151 Q N -1.032 118.838 119.800 0.117 0.000 2.397 151 Q HA 0.497 4.840 4.340 0.004 0.000 0.275 151 Q C -0.034 176.127 176.000 0.269 0.000 1.090 151 Q CA 0.257 56.147 55.803 0.145 0.000 0.809 151 Q CB 2.355 31.155 28.738 0.105 0.000 1.362 151 Q HN 0.218 nan 8.270 nan 0.000 0.431 152 G N 2.601 111.468 108.800 0.111 0.000 2.828 152 G HA2 -0.270 3.692 3.960 0.004 0.000 0.463 152 G HA3 -0.270 3.692 3.960 0.004 0.000 0.463 152 G C -0.574 174.333 174.900 0.013 0.000 1.394 152 G CA -0.275 44.811 45.100 -0.022 0.000 0.862 152 G HN 0.660 nan 8.290 nan 0.000 0.540 153 N N -0.159 118.435 118.700 -0.177 0.000 2.446 153 N HA 0.601 5.344 4.740 0.004 0.000 0.265 153 N C -1.186 174.209 175.510 -0.191 0.000 0.975 153 N CA -0.911 52.104 53.050 -0.057 0.000 0.928 153 N CB 0.627 39.087 38.487 -0.046 0.000 1.160 153 N HN 0.591 nan 8.380 nan 0.000 0.495 154 W N 2.904 124.232 121.300 0.045 0.000 2.361 154 W HA 0.356 5.019 4.660 0.005 0.000 0.314 154 W C 0.025 176.611 176.519 0.111 0.000 1.041 154 W CA -0.867 56.514 57.345 0.060 0.000 1.241 154 W CB 0.638 30.151 29.460 0.089 0.000 1.279 154 W HN 0.420 nan 8.180 nan 0.000 0.436 155 E N 2.057 122.403 120.200 0.244 0.000 2.366 155 E HA 0.427 4.779 4.350 0.004 0.000 0.266 155 E C -0.882 175.880 176.600 0.270 0.000 1.051 155 E CA -0.940 55.585 56.400 0.207 0.000 0.884 155 E CB 1.380 31.170 29.700 0.151 0.000 1.006 155 E HN 0.369 nan 8.360 nan 0.000 0.417 156 L N 2.282 123.617 121.223 0.186 0.000 2.309 156 L HA 0.388 4.731 4.340 0.004 0.000 0.282 156 L C -0.626 176.271 176.870 0.046 0.000 1.036 156 L CA -0.395 54.552 54.840 0.178 0.000 0.806 156 L CB 1.224 43.398 42.059 0.192 0.000 1.220 156 L HN 0.659 nan 8.230 nan 0.000 0.429 157 R N 4.363 124.867 120.500 0.006 0.000 2.439 157 R HA 0.693 5.036 4.340 0.004 0.000 0.310 157 R C -1.923 174.286 176.300 -0.151 0.000 0.955 157 R CA -0.651 55.348 56.100 -0.169 0.000 0.853 157 R CB 1.569 31.485 30.300 -0.641 0.000 1.171 157 R HN 0.577 nan 8.270 nan 0.000 0.449 158 V N 4.116 123.986 119.914 -0.073 0.000 2.384 158 V HA 0.342 4.464 4.120 0.004 0.000 0.287 158 V C -0.326 175.648 176.094 -0.199 0.000 1.020 158 V CA -0.716 61.479 62.300 -0.175 0.000 0.850 158 V CB 1.533 33.215 31.823 -0.235 0.000 0.987 158 V HN 0.788 nan 8.190 nan 0.000 0.436 159 E N 5.269 125.339 120.200 -0.217 0.000 2.151 159 E HA 0.680 5.033 4.350 0.004 0.000 0.275 159 E C -1.285 175.082 176.600 -0.388 0.000 0.936 159 E CA -0.564 55.730 56.400 -0.176 0.000 0.777 159 E CB 2.258 31.948 29.700 -0.016 0.000 1.108 159 E HN 0.521 nan 8.360 nan 0.000 0.401 160 L N 2.291 123.185 121.223 -0.549 0.000 2.362 160 L HA 0.496 4.838 4.340 0.004 0.000 0.271 160 L C -0.246 176.389 176.870 -0.392 0.000 1.002 160 L CA -0.759 53.686 54.840 -0.658 0.000 0.818 160 L CB 1.796 43.123 42.059 -1.221 0.000 1.298 160 L HN 0.441 nan 8.230 nan 0.000 0.420 161 E N 1.696 121.792 120.200 -0.173 0.000 2.246 161 E HA 0.234 4.587 4.350 0.004 0.000 0.266 161 E C -1.474 175.148 176.600 0.037 0.000 0.880 161 E CA -0.829 55.534 56.400 -0.062 0.000 0.762 161 E CB 2.522 32.151 29.700 -0.117 0.000 1.180 161 E HN 0.588 nan 8.360 nan 0.000 0.416 162 D N 1.485 121.889 120.400 0.007 0.000 2.433 162 D HA 0.035 4.677 4.640 0.004 0.000 0.255 162 D C 0.431 176.613 176.300 -0.196 0.000 1.226 162 D CA -0.470 53.450 54.000 -0.134 0.000 1.015 162 D CB 0.504 41.258 40.800 -0.077 0.000 1.091 162 D HN 0.310 nan 8.370 nan 0.000 0.527 163 F N -0.951 118.975 119.950 -0.040 0.000 2.771 163 F HA 0.112 4.641 4.527 0.003 0.000 0.299 163 F C 1.373 177.166 175.800 -0.013 0.000 1.177 163 F CA 0.268 58.253 58.000 -0.025 0.000 1.450 163 F CB -0.529 38.444 39.000 -0.045 0.000 1.114 163 F HN 0.329 nan 8.300 nan 0.000 0.587 164 N N -1.331 117.427 118.700 0.097 0.000 2.197 164 N HA 0.244 4.986 4.740 0.004 0.000 0.201 164 N C 1.487 177.015 175.510 0.031 0.000 1.148 164 N CA 0.496 53.584 53.050 0.064 0.000 0.883 164 N CB 0.872 39.389 38.487 0.049 0.000 1.012 164 N HN 0.163 nan 8.380 nan 0.000 0.507 165 G N 0.861 109.665 108.800 0.007 0.000 2.179 165 G HA2 -0.259 3.704 3.960 0.004 0.000 0.220 165 G HA3 -0.259 3.704 3.960 0.004 0.000 0.220 165 G C -0.440 174.448 174.900 -0.019 0.000 0.990 165 G CA -0.574 44.523 45.100 -0.006 0.000 0.646 165 G HN 0.321 nan 8.290 nan 0.000 0.517 166 N N 1.279 119.967 118.700 -0.021 0.000 2.452 166 N HA 0.425 5.168 4.740 0.004 0.000 0.266 166 N C 0.413 175.872 175.510 -0.085 0.000 1.209 166 N CA 0.212 53.240 53.050 -0.037 0.000 0.929 166 N CB 0.332 38.807 38.487 -0.021 0.000 1.063 166 N HN 0.410 nan 8.380 nan 0.000 0.472 167 R N 1.300 121.711 120.500 -0.150 0.000 2.393 167 R HA 0.420 4.763 4.340 0.004 0.000 0.310 167 R C -0.144 175.773 176.300 -0.638 0.000 0.968 167 R CA -0.745 55.151 56.100 -0.339 0.000 0.867 167 R CB 1.273 31.413 30.300 -0.266 0.000 1.124 167 R HN 0.529 nan 8.270 nan 0.000 0.450 168 T N -0.759 113.317 114.554 -0.796 0.000 2.926 168 T HA 0.771 5.124 4.350 0.004 0.000 0.289 168 T C -0.492 173.482 174.700 -1.209 0.000 1.054 168 T CA -0.734 60.833 62.100 -0.887 0.000 1.015 168 T CB 1.160 69.836 68.868 -0.320 0.000 1.167 168 T HN 0.361 nan 8.240 nan 0.000 0.526 169 F N -0.890 118.978 119.950 -0.137 0.000 2.664 169 F HA 0.857 5.386 4.527 0.004 0.000 0.317 169 F C -0.176 175.575 175.800 -0.082 0.000 1.108 169 F CA -1.299 56.598 58.000 -0.171 0.000 0.957 169 F CB 1.833 40.751 39.000 -0.137 0.000 1.365 169 F HN 1.021 nan 8.300 nan 0.000 0.475 170 A N 0.322 123.226 122.820 0.141 0.000 2.520 170 A HA 0.705 5.027 4.320 0.004 0.000 0.298 170 A C -2.296 175.370 177.584 0.137 0.000 1.051 170 A CA -0.518 51.662 52.037 0.239 0.000 0.690 170 A CB 1.455 20.736 19.000 0.468 0.000 1.281 170 A HN 0.961 nan 8.150 nan 0.000 0.402 171 H N 0.119 119.057 119.070 -0.220 0.000 2.589 171 H HA 0.711 5.270 4.556 0.004 0.000 0.351 171 H C -1.919 173.147 175.328 -0.437 0.000 1.074 171 H CA -0.261 55.668 56.048 -0.197 0.000 1.203 171 H CB 1.154 30.802 29.762 -0.191 0.000 1.558 171 H HN 0.603 nan 8.280 nan 0.000 0.522 172 Y N 2.350 122.625 120.300 -0.042 0.000 2.462 172 Y HA 0.419 4.972 4.550 0.004 0.000 0.346 172 Y C 0.993 176.931 175.900 0.063 0.000 0.976 172 Y CA -0.416 57.755 58.100 0.118 0.000 1.044 172 Y CB 2.135 40.724 38.460 0.216 0.000 1.230 172 Y HN 0.807 nan 8.280 nan 0.000 0.455 173 A N 1.394 124.388 122.820 0.289 0.000 1.933 173 A HA 0.007 4.330 4.320 0.004 0.000 0.218 173 A C 0.895 178.603 177.584 0.207 0.000 1.175 173 A CA 2.065 54.240 52.037 0.231 0.000 0.628 173 A CB -0.581 18.529 19.000 0.183 0.000 0.814 173 A HN 0.747 nan 8.150 nan 0.000 0.444 174 T N -5.373 109.321 114.554 0.233 0.000 2.868 174 T HA 0.586 4.939 4.350 0.004 0.000 0.306 174 T C -1.078 173.793 174.700 0.284 0.000 1.224 174 T CA -0.566 61.674 62.100 0.233 0.000 1.012 174 T CB 1.599 70.564 68.868 0.162 0.000 1.221 174 T HN 0.676 nan 8.240 nan 0.000 0.499 175 F N 0.785 120.797 119.950 0.104 0.000 2.605 175 F HA 0.768 5.297 4.527 0.003 0.000 0.320 175 F C -0.887 174.889 175.800 -0.039 0.000 1.159 175 F CA -0.655 57.347 58.000 0.003 0.000 0.999 175 F CB 1.632 40.634 39.000 0.003 0.000 1.258 175 F HN 0.988 nan 8.300 nan 0.000 0.464 176 R N 6.802 126.865 120.500 -0.729 0.000 2.604 176 R HA 0.647 4.990 4.340 0.004 0.000 0.270 176 R C -2.315 173.626 176.300 -0.598 0.000 1.052 176 R CA -0.715 55.099 56.100 -0.476 0.000 0.902 176 R CB 1.844 32.049 30.300 -0.158 0.000 1.233 176 R HN 0.818 nan 8.270 nan 0.000 0.455 177 L N 5.014 126.041 121.223 -0.327 0.000 2.322 177 L HA 0.436 4.779 4.340 0.004 0.000 0.281 177 L C -0.347 176.600 176.870 0.128 0.000 1.014 177 L CA -1.093 53.680 54.840 -0.111 0.000 0.815 177 L CB 1.544 43.610 42.059 0.011 0.000 1.247 177 L HN 0.488 nan 8.230 nan 0.000 0.421 178 L N 1.641 122.903 121.223 0.064 0.000 2.505 178 L HA 0.453 4.795 4.340 0.004 0.000 0.226 178 L C 1.129 177.804 176.870 -0.324 0.000 1.211 178 L CA 0.369 55.206 54.840 -0.005 0.000 0.828 178 L CB 0.236 42.271 42.059 -0.040 0.000 1.331 178 L HN 0.612 nan 8.230 nan 0.000 0.513 179 G N -1.208 107.219 108.800 -0.622 0.000 2.616 179 G HA2 0.171 4.134 3.960 0.004 0.000 0.268 179 G HA3 0.171 4.134 3.960 0.004 0.000 0.268 179 G C 0.608 175.005 174.900 -0.838 0.000 1.213 179 G CA -0.142 44.407 45.100 -0.918 0.000 0.926 179 G HN 0.743 nan 8.290 nan 0.000 0.523 180 E N -1.068 118.590 120.200 -0.903 0.000 2.118 180 E HA -0.184 4.168 4.350 0.004 0.000 0.195 180 E C 2.340 178.625 176.600 -0.525 0.000 0.992 180 E CA 1.319 57.175 56.400 -0.906 0.000 0.804 180 E CB -0.099 29.402 29.700 -0.331 0.000 0.741 180 E HN 0.218 nan 8.360 nan 0.000 0.458 181 V N 1.135 120.800 119.914 -0.415 0.000 2.594 181 V HA -0.165 3.957 4.120 0.004 0.000 0.253 181 V C 0.730 176.478 176.094 -0.577 0.000 1.069 181 V CA 2.100 64.161 62.300 -0.399 0.000 1.082 181 V CB -0.181 31.499 31.823 -0.239 0.000 0.680 181 V HN 0.280 nan 8.190 nan 0.000 0.469 182 D N -0.808 119.309 120.400 -0.472 0.000 2.358 182 D HA 0.129 4.772 4.640 0.004 0.000 0.224 182 D C 0.380 176.553 176.300 -0.210 0.000 1.123 182 D CA -0.008 53.797 54.000 -0.325 0.000 0.833 182 D CB -0.252 40.455 40.800 -0.156 0.000 0.946 182 D HN 0.650 nan 8.370 nan 0.000 0.505 183 H N -0.144 118.822 119.070 -0.173 0.000 2.741 183 H HA -0.240 4.318 4.556 0.004 0.000 0.305 183 H C -0.227 175.272 175.328 0.286 0.000 1.169 183 H CA 0.697 56.769 56.048 0.040 0.000 1.144 183 H CB -2.560 27.018 29.762 -0.308 0.000 1.397 183 H HN 0.290 nan 8.280 nan 0.000 0.409 184 Y N -2.198 118.228 120.300 0.211 0.000 3.825 184 Y HA -0.296 4.256 4.550 0.003 0.000 0.221 184 Y C 1.377 177.468 175.900 0.317 0.000 1.195 184 Y CA 1.274 59.454 58.100 0.133 0.000 1.699 184 Y CB -2.060 36.386 38.460 -0.022 0.000 1.531 184 Y HN 0.651 nan 8.280 nan 0.000 0.640 185 Q N 0.717 120.725 119.800 0.347 0.000 2.310 185 Q HA 0.125 4.468 4.340 0.004 0.000 0.315 185 Q C 0.103 176.170 176.000 0.112 0.000 1.081 185 Q CA -0.204 55.779 55.803 0.299 0.000 0.981 185 Q CB 0.417 29.243 28.738 0.147 0.000 1.184 185 Q HN 0.432 nan 8.270 nan 0.000 0.389 186 L N 4.091 125.241 121.223 -0.122 0.000 2.360 186 L HA 0.397 4.739 4.340 0.004 0.000 0.276 186 L C -0.948 175.685 176.870 -0.396 0.000 1.121 186 L CA 0.506 54.964 54.840 -0.637 0.000 0.845 186 L CB 0.839 42.078 42.059 -1.366 0.000 1.143 186 L HN 0.622 nan 8.230 nan 0.000 0.452 187 A N 6.326 128.890 122.820 -0.427 0.000 2.394 187 A HA 0.589 4.912 4.320 0.004 0.000 0.333 187 A C -1.165 176.248 177.584 -0.284 0.000 1.397 187 A CA -0.481 51.395 52.037 -0.268 0.000 0.884 187 A CB 0.269 19.157 19.000 -0.186 0.000 1.147 187 A HN 0.639 nan 8.150 nan 0.000 0.505 188 L N 3.050 124.158 121.223 -0.192 0.000 2.313 188 L HA 0.723 5.065 4.340 0.004 0.000 0.283 188 L C 0.802 177.691 176.870 0.032 0.000 1.013 188 L CA 0.120 54.895 54.840 -0.108 0.000 0.816 188 L CB 1.372 43.328 42.059 -0.171 0.000 1.236 188 L HN 0.671 nan 8.230 nan 0.000 0.419 189 G N 2.829 111.698 108.800 0.115 0.000 2.611 189 G HA2 0.448 4.410 3.960 0.004 0.000 0.273 189 G HA3 0.448 4.410 3.960 0.004 0.000 0.273 189 G C -0.479 174.585 174.900 0.274 0.000 1.305 189 G CA -0.035 45.167 45.100 0.169 0.000 1.010 189 G HN 0.853 nan 8.290 nan 0.000 0.509 190 K N -0.788 119.765 120.400 0.255 0.000 2.270 190 K HA 0.417 4.739 4.320 0.004 0.000 0.276 190 K C -0.180 176.639 176.600 0.365 0.000 1.023 190 K CA -0.768 55.698 56.287 0.299 0.000 0.955 190 K CB 0.299 32.919 32.500 0.199 0.000 0.975 190 K HN 0.595 nan 8.250 nan 0.000 0.471 191 F N 3.261 123.353 119.950 0.237 0.000 2.538 191 F HA 0.089 4.619 4.527 0.004 0.000 0.382 191 F C 1.532 177.336 175.800 0.007 0.000 1.069 191 F CA 0.683 58.657 58.000 -0.043 0.000 1.138 191 F CB 0.154 39.150 39.000 -0.007 0.000 1.068 191 F HN 0.634 nan 8.300 nan 0.000 0.556 192 S N 3.574 118.996 115.700 -0.464 0.000 2.355 192 S HA 0.140 4.613 4.470 0.004 0.000 0.216 192 S C -0.010 174.264 174.600 -0.542 0.000 1.037 192 S CA 0.572 58.582 58.200 -0.316 0.000 0.955 192 S CB -0.331 62.794 63.200 -0.124 0.000 0.877 192 S HN 0.755 nan 8.310 nan 0.000 0.488 193 E N -1.085 118.639 120.200 -0.792 0.000 2.454 193 E HA 0.685 5.038 4.350 0.004 0.000 0.279 193 E C -0.760 175.484 176.600 -0.594 0.000 1.029 193 E CA -1.276 54.745 56.400 -0.631 0.000 0.831 193 E CB 1.200 30.744 29.700 -0.259 0.000 1.405 193 E HN 0.560 nan 8.360 nan 0.000 0.463 194 G N 0.146 108.909 108.800 -0.062 0.000 2.050 194 G HA2 0.226 4.189 3.960 0.004 0.000 0.274 194 G HA3 0.226 4.189 3.960 0.004 0.000 0.274 194 G C 0.189 175.276 174.900 0.312 0.000 1.733 194 G CA -0.133 45.089 45.100 0.203 0.000 0.905 194 G HN 0.734 nan 8.290 nan 0.000 0.728 195 T N -0.917 113.773 114.554 0.227 0.000 2.929 195 T HA 0.087 4.439 4.350 0.004 0.000 0.271 195 T C 2.310 177.106 174.700 0.160 0.000 1.085 195 T CA 2.120 64.322 62.100 0.171 0.000 1.125 195 T CB 0.146 69.091 68.868 0.128 0.000 0.874 195 T HN 1.440 nan 8.240 nan 0.000 0.494 196 A N 1.147 124.072 122.820 0.174 0.000 2.123 196 A HA 0.583 4.905 4.320 0.004 0.000 0.214 196 A C 1.550 179.394 177.584 0.432 0.000 1.152 196 A CA 0.575 52.733 52.037 0.202 0.000 0.728 196 A CB -1.006 17.940 19.000 -0.090 0.000 0.814 196 A HN 1.425 nan 8.150 nan 0.000 0.464 197 G N -0.600 108.457 108.800 0.430 0.000 2.796 197 G HA2 -0.082 3.880 3.960 0.004 0.000 0.571 197 G HA3 -0.082 3.880 3.960 0.004 0.000 0.571 197 G C -0.813 174.144 174.900 0.095 0.000 1.370 197 G CA -0.075 45.174 45.100 0.248 0.000 0.856 197 G HN 0.447 nan 8.290 nan 0.000 0.538 198 D N -0.437 119.598 120.400 -0.609 0.000 2.277 198 D HA 0.629 5.271 4.640 0.004 0.000 0.249 198 D C 0.767 176.920 176.300 -0.244 0.000 1.134 198 D CA 0.374 54.049 54.000 -0.541 0.000 0.863 198 D CB 1.051 41.309 40.800 -0.902 0.000 1.143 198 D HN 0.384 nan 8.370 nan 0.000 0.458 199 S N 2.850 118.365 115.700 -0.307 0.000 3.053 199 S HA 0.091 4.564 4.470 0.004 0.000 0.255 199 S C 0.586 174.966 174.600 -0.367 0.000 0.976 199 S CA -0.380 57.413 58.200 -0.678 0.000 1.159 199 S CB 0.449 62.623 63.200 -1.710 0.000 1.110 199 S HN 0.415 nan 8.310 nan 0.000 0.633 200 L N 1.538 122.772 121.223 0.019 0.000 2.840 200 L HA 0.340 4.682 4.340 0.004 0.000 0.249 200 L C 2.061 179.030 176.870 0.165 0.000 1.119 200 L CA 1.019 55.985 54.840 0.211 0.000 0.930 200 L CB -0.251 41.892 42.059 0.140 0.000 1.295 200 L HN 0.293 nan 8.230 nan 0.000 0.534 201 S N -0.208 115.582 115.700 0.150 0.000 2.400 201 S HA -0.230 4.243 4.470 0.004 0.000 0.232 201 S C 1.957 176.590 174.600 0.055 0.000 1.025 201 S CA 1.542 59.815 58.200 0.121 0.000 0.993 201 S CB -0.970 62.331 63.200 0.167 0.000 0.808 201 S HN 0.400 nan 8.310 nan 0.000 0.478 202 L N 1.636 122.868 121.223 0.014 0.000 2.131 202 L HA -0.014 4.328 4.340 0.004 0.000 0.210 202 L C 1.829 178.610 176.870 -0.147 0.000 1.092 202 L CA 1.869 56.643 54.840 -0.109 0.000 0.759 202 L CB -0.718 41.199 42.059 -0.238 0.000 0.903 202 L HN 0.330 nan 8.230 nan 0.000 0.435 203 H N -1.751 117.367 119.070 0.080 0.000 2.548 203 H HA 0.252 4.810 4.556 0.004 0.000 0.265 203 H C 1.117 176.420 175.328 -0.041 0.000 0.969 203 H CA 0.412 56.517 56.048 0.095 0.000 1.155 203 H CB -0.031 29.847 29.762 0.193 0.000 1.394 203 H HN 0.292 nan 8.280 nan 0.000 0.570 204 S N -0.046 115.657 115.700 0.005 0.000 2.560 204 S HA 0.261 4.734 4.470 0.004 0.000 0.284 204 S C 1.532 176.109 174.600 -0.039 0.000 1.327 204 S CA 0.694 58.842 58.200 -0.087 0.000 1.055 204 S CB -0.031 63.132 63.200 -0.061 0.000 0.868 204 S HN 0.806 nan 8.310 nan 0.000 0.506 205 G N 4.049 112.810 108.800 -0.065 0.000 2.184 205 G HA2 -0.238 3.724 3.960 0.004 0.000 0.264 205 G HA3 -0.238 3.724 3.960 0.004 0.000 0.264 205 G C 0.078 175.006 174.900 0.047 0.000 0.975 205 G CA 0.409 45.502 45.100 -0.010 0.000 0.642 205 G HN 0.779 nan 8.290 nan 0.000 0.536 206 R N 0.925 121.477 120.500 0.087 0.000 2.540 206 R HA 0.530 4.873 4.340 0.004 0.000 0.287 206 R C -2.407 174.085 176.300 0.321 0.000 0.980 206 R CA -1.881 54.331 56.100 0.188 0.000 0.966 206 R CB 1.634 32.075 30.300 0.235 0.000 1.106 206 R HN 0.129 nan 8.270 nan 0.000 0.480 207 P HA 0.010 nan 4.420 nan 0.000 0.274 207 P C -0.801 176.778 177.300 0.466 0.000 1.231 207 P CA -0.240 63.081 63.100 0.369 0.000 0.790 207 P CB 0.534 32.302 31.700 0.113 0.000 0.951 208 F N 1.747 121.896 119.950 0.332 0.000 2.459 208 F HA 0.352 4.881 4.527 0.003 0.000 0.346 208 F C 0.811 176.858 175.800 0.412 0.000 1.128 208 F CA 0.969 58.989 58.000 0.033 0.000 1.268 208 F CB 0.722 39.634 39.000 -0.147 0.000 1.161 208 F HN 0.312 nan 8.300 nan 0.000 0.583 209 T N 2.208 116.704 114.554 -0.097 0.000 2.900 209 T HA 0.747 5.099 4.350 0.004 0.000 0.295 209 T C -0.597 174.051 174.700 -0.087 0.000 1.044 209 T CA -0.284 61.897 62.100 0.134 0.000 0.995 209 T CB 1.499 70.439 68.868 0.120 0.000 1.072 209 T HN 0.808 nan 8.240 nan 0.000 0.473 210 T N 0.545 115.121 114.554 0.037 0.000 2.907 210 T HA 0.417 4.770 4.350 0.004 0.000 0.290 210 T C 1.094 175.708 174.700 -0.142 0.000 1.066 210 T CA -0.429 61.609 62.100 -0.104 0.000 1.012 210 T CB 0.851 69.665 68.868 -0.090 0.000 1.184 210 T HN 0.837 nan 8.240 nan 0.000 0.522 211 Y N 0.867 121.124 120.300 -0.072 0.000 2.241 211 Y HA -0.065 4.488 4.550 0.005 0.000 0.286 211 Y C 1.511 177.377 175.900 -0.057 0.000 1.166 211 Y CA 1.639 59.703 58.100 -0.059 0.000 1.203 211 Y CB -1.030 37.318 38.460 -0.187 0.000 0.977 211 Y HN 0.666 nan 8.280 nan 0.000 0.529 212 D N 0.468 120.660 120.400 -0.347 0.000 2.369 212 D HA 0.317 4.959 4.640 0.004 0.000 0.211 212 D C 0.135 176.336 176.300 -0.164 0.000 1.077 212 D CA 0.429 54.352 54.000 -0.129 0.000 0.842 212 D CB 0.085 40.798 40.800 -0.144 0.000 0.947 212 D HN 0.406 nan 8.370 nan 0.000 0.509 213 A N 0.793 123.484 122.820 -0.216 0.000 2.768 213 A HA 0.254 4.576 4.320 0.004 0.000 0.299 213 A C -1.182 176.074 177.584 -0.546 0.000 1.171 213 A CA -0.785 51.009 52.037 -0.404 0.000 0.759 213 A CB 0.697 19.434 19.000 -0.438 0.000 1.267 213 A HN 0.022 nan 8.150 nan 0.000 0.421 214 D N 1.696 121.796 120.400 -0.500 0.000 2.339 214 D HA 0.185 4.827 4.640 0.004 0.000 0.241 214 D C 0.040 176.026 176.300 -0.524 0.000 1.183 214 D CA 0.139 53.919 54.000 -0.367 0.000 0.859 214 D CB 0.451 41.143 40.800 -0.180 0.000 1.067 214 D HN 0.621 nan 8.370 nan 0.000 0.484 215 H N 1.889 120.901 119.070 -0.096 0.000 2.893 215 H HA 0.101 4.659 4.556 0.004 0.000 0.270 215 H C -0.066 175.245 175.328 -0.029 0.000 1.095 215 H CA -0.359 55.604 56.048 -0.141 0.000 1.186 215 H CB 0.524 30.138 29.762 -0.248 0.000 1.562 215 H HN 0.483 nan 8.280 nan 0.000 0.536 216 D N 0.470 120.930 120.400 0.099 0.000 2.377 216 D HA 0.007 4.649 4.640 0.004 0.000 0.245 216 D C 1.186 177.536 176.300 0.084 0.000 1.196 216 D CA -0.276 53.808 54.000 0.139 0.000 0.962 216 D CB 0.817 41.717 40.800 0.167 0.000 1.127 216 D HN -0.028 nan 8.370 nan 0.000 0.471 217 S N -1.202 114.554 115.700 0.093 0.000 2.634 217 S HA 0.139 4.611 4.470 0.004 0.000 0.221 217 S C 0.839 175.461 174.600 0.037 0.000 0.952 217 S CA -0.340 57.895 58.200 0.058 0.000 0.930 217 S CB -0.580 62.656 63.200 0.059 0.000 0.780 217 S HN 0.508 nan 8.310 nan 0.000 0.498 218 S N 1.372 117.093 115.700 0.034 0.000 2.607 218 S HA 0.395 4.867 4.470 0.004 0.000 0.272 218 S C 0.793 175.392 174.600 -0.001 0.000 1.166 218 S CA -0.555 57.651 58.200 0.011 0.000 1.021 218 S CB 0.507 63.706 63.200 -0.001 0.000 1.113 218 S HN 0.402 nan 8.310 nan 0.000 0.531 219 N N -0.551 118.144 118.700 -0.009 0.000 2.266 219 N HA 0.227 4.970 4.740 0.004 0.000 0.217 219 N C -0.174 175.326 175.510 -0.016 0.000 1.211 219 N CA -0.005 53.037 53.050 -0.012 0.000 0.881 219 N CB 0.226 38.707 38.487 -0.010 0.000 1.153 219 N HN 0.382 nan 8.380 nan 0.000 0.489 220 S N 1.303 116.991 115.700 -0.020 0.000 2.634 220 S HA 0.110 4.582 4.470 0.004 0.000 0.261 220 S C 0.380 174.964 174.600 -0.027 0.000 1.271 220 S CA -0.399 57.788 58.200 -0.022 0.000 0.985 220 S CB 0.712 63.895 63.200 -0.028 0.000 0.968 220 S HN 0.170 nan 8.310 nan 0.000 0.568 221 N N 0.283 118.972 118.700 -0.020 0.000 2.521 221 N HA 0.126 4.868 4.740 0.004 0.000 0.236 221 N C 0.754 176.226 175.510 -0.064 0.000 1.067 221 N CA -0.265 52.772 53.050 -0.021 0.000 0.939 221 N CB -0.092 38.411 38.487 0.026 0.000 1.201 221 N HN 0.525 nan 8.380 nan 0.000 0.511 222 c N 2.694 121.211 118.600 -0.140 0.000 2.375 222 c HA -0.242 4.330 4.570 0.004 0.000 0.274 222 c C 2.572 176.363 174.090 -0.497 0.000 1.190 222 c CA 1.578 57.694 56.329 -0.355 0.000 1.775 222 c CB -1.255 40.965 42.510 -0.482 0.000 2.067 222 c HN 0.855 nan 8.230 nan 0.000 0.463 223 A N -0.180 122.452 122.820 -0.312 0.000 1.883 223 A HA -0.123 4.200 4.320 0.004 0.000 0.217 223 A C 2.261 179.962 177.584 0.194 0.000 1.186 223 A CA 2.412 54.442 52.037 -0.011 0.000 0.624 223 A CB -0.726 18.386 19.000 0.185 0.000 0.822 223 A HN 0.403 nan 8.150 nan 0.000 0.444 224 V N 0.063 120.106 119.914 0.215 0.000 2.307 224 V HA -0.248 3.874 4.120 0.004 0.000 0.245 224 V C 2.956 179.075 176.094 0.042 0.000 1.045 224 V CA 2.001 64.438 62.300 0.228 0.000 1.024 224 V CB -1.396 30.558 31.823 0.217 0.000 0.651 224 V HN 0.652 nan 8.190 nan 0.000 0.449 225 I N 0.994 121.562 120.570 -0.005 0.000 2.127 225 I HA -0.118 4.054 4.170 0.004 0.000 0.241 225 I C 2.473 178.578 176.117 -0.021 0.000 1.075 225 I CA 2.707 63.989 61.300 -0.029 0.000 1.334 225 I CB -1.241 36.730 38.000 -0.048 0.000 1.040 225 I HN 0.357 nan 8.210 nan 0.000 0.405 226 V N -2.946 116.951 119.914 -0.028 0.000 3.633 226 V HA 0.179 4.301 4.120 0.004 0.000 0.283 226 V C 1.124 177.254 176.094 0.060 0.000 1.305 226 V CA 0.555 62.885 62.300 0.051 0.000 1.153 226 V CB -2.039 29.874 31.823 0.150 0.000 0.950 226 V HN 0.921 nan 8.190 nan 0.000 0.432 227 H N 0.325 119.312 119.070 -0.139 0.000 2.591 227 H HA -0.137 4.421 4.556 0.002 0.000 0.325 227 H C 0.409 175.737 175.328 0.001 0.000 1.096 227 H CA 0.912 56.776 56.048 -0.307 0.000 1.108 227 H CB -0.994 28.495 29.762 -0.454 0.000 1.590 227 H HN 0.870 nan 8.280 nan 0.000 0.399 228 G N -0.452 108.442 108.800 0.155 0.000 2.650 228 G HA2 0.743 4.705 3.960 0.004 0.000 0.310 228 G HA3 0.743 4.705 3.960 0.004 0.000 0.310 228 G C -1.782 173.285 174.900 0.279 0.000 1.270 228 G CA -0.128 45.120 45.100 0.246 0.000 0.810 228 G HN 0.751 nan 8.290 nan 0.000 0.493 229 A N -1.007 121.842 122.820 0.048 0.000 2.488 229 A HA 0.840 5.162 4.320 0.004 0.000 0.298 229 A C -1.458 175.679 177.584 -0.745 0.000 1.044 229 A CA -0.378 51.397 52.037 -0.436 0.000 0.693 229 A CB 1.327 19.663 19.000 -1.106 0.000 1.272 229 A HN 1.337 nan 8.150 nan 0.000 0.402 230 W N 1.865 122.104 121.300 -1.769 0.000 2.929 230 W HA 0.273 4.935 4.660 0.003 0.000 0.363 230 W C -1.341 174.301 176.519 -1.462 0.000 1.168 230 W CA -0.734 55.590 57.345 -1.700 0.000 1.163 230 W CB 0.728 29.227 29.460 -1.602 0.000 1.455 230 W HN 0.767 nan 8.180 nan 0.000 0.568 231 W N 4.018 124.878 121.300 -0.733 0.000 1.395 231 W HA 0.131 4.794 4.660 0.006 0.000 0.451 231 W C -0.543 176.056 176.519 0.133 0.000 0.619 231 W CA -0.236 56.986 57.345 -0.206 0.000 2.212 231 W CB -1.145 28.245 29.460 -0.117 0.000 1.537 231 W HN 0.033 nan 8.180 nan 0.000 0.275 232 Y N 0.979 121.504 120.300 0.375 0.000 2.712 232 Y HA 0.022 4.574 4.550 0.004 0.000 0.333 232 Y C 1.248 177.337 175.900 0.314 0.000 1.225 232 Y CA 0.696 59.049 58.100 0.422 0.000 1.499 232 Y CB 0.382 38.985 38.460 0.239 0.000 1.288 232 Y HN 0.232 nan 8.280 nan 0.000 0.575 233 A N 1.706 124.792 122.820 0.444 0.000 2.250 233 A HA 0.307 4.630 4.320 0.004 0.000 0.222 233 A C 0.662 178.355 177.584 0.182 0.000 1.768 233 A CA 0.880 53.048 52.037 0.218 0.000 0.660 233 A CB -0.184 18.864 19.000 0.080 0.000 1.318 233 A HN 0.551 nan 8.150 nan 0.000 0.527 234 S N -2.660 113.121 115.700 0.136 0.000 2.640 234 S HA 0.286 4.758 4.470 0.004 0.000 0.163 234 S C -0.246 174.366 174.600 0.019 0.000 0.936 234 S CA -0.089 58.151 58.200 0.067 0.000 1.081 234 S CB -0.366 62.855 63.200 0.035 0.000 1.720 234 S HN 0.502 nan 8.310 nan 0.000 0.488 235 c N 1.033 119.647 118.600 0.023 0.000 2.370 235 c HA 0.548 5.120 4.570 0.004 0.000 0.348 235 c C 0.196 174.564 174.090 0.464 0.000 1.477 235 c CA 0.149 56.584 56.329 0.177 0.000 2.302 235 c CB -0.406 42.139 42.510 0.058 0.000 2.220 235 c HN 0.844 nan 8.230 nan 0.000 0.625 236 Y N -0.847 119.639 120.300 0.310 0.000 2.677 236 Y HA 0.690 5.242 4.550 0.004 0.000 0.334 236 Y C 0.301 176.350 175.900 0.248 0.000 1.154 236 Y CA -1.247 57.133 58.100 0.468 0.000 1.070 236 Y CB 0.684 39.418 38.460 0.456 0.000 1.294 236 Y HN -0.085 nan 8.280 nan 0.000 0.475 237 R N 0.561 121.468 120.500 0.677 0.000 2.549 237 R HA 0.404 4.746 4.340 0.004 0.000 0.361 237 R C -1.302 175.137 176.300 0.232 0.000 0.969 237 R CA 0.505 56.803 56.100 0.330 0.000 1.158 237 R CB 0.524 30.897 30.300 0.122 0.000 1.456 237 R HN 0.859 nan 8.270 nan 0.000 0.540 238 S N -0.691 115.182 115.700 0.289 0.000 2.570 238 S HA 0.269 4.742 4.470 0.004 0.000 0.286 238 S C -1.193 172.822 174.600 -0.975 0.000 1.143 238 S CA -0.981 57.097 58.200 -0.202 0.000 0.921 238 S CB 1.432 64.540 63.200 -0.154 0.000 1.108 238 S HN 0.085 nan 8.310 nan 0.000 0.456 239 N N 1.852 119.933 118.700 -1.032 0.000 2.672 239 N HA 0.362 5.104 4.740 0.004 0.000 0.295 239 N C 0.249 175.265 175.510 -0.824 0.000 1.924 239 N CA -0.396 51.882 53.050 -1.286 0.000 0.851 239 N CB -0.034 37.582 38.487 -1.452 0.000 1.281 239 N HN 0.697 nan 8.380 nan 0.000 0.494 240 L N -0.706 119.948 121.223 -0.948 0.000 2.376 240 L HA 0.124 4.467 4.340 0.004 0.000 0.219 240 L C 0.618 177.364 176.870 -0.206 0.000 1.133 240 L CA 0.540 55.160 54.840 -0.368 0.000 0.816 240 L CB -0.028 41.965 42.059 -0.111 0.000 0.933 240 L HN 0.227 nan 8.230 nan 0.000 0.449 241 N N 0.738 119.351 118.700 -0.144 0.000 2.327 241 N HA 0.111 4.853 4.740 0.004 0.000 0.231 241 N C 0.638 176.174 175.510 0.043 0.000 1.130 241 N CA 0.109 53.194 53.050 0.060 0.000 0.845 241 N CB 0.426 39.144 38.487 0.385 0.000 1.073 241 N HN 0.168 nan 8.380 nan 0.000 0.496 242 G N -0.174 108.569 108.800 -0.095 0.000 2.588 242 G HA2 0.213 4.175 3.960 0.004 0.000 0.281 242 G HA3 0.213 4.175 3.960 0.004 0.000 0.281 242 G C 0.062 174.988 174.900 0.043 0.000 1.236 242 G CA -0.577 44.504 45.100 -0.031 0.000 0.969 242 G HN 0.176 nan 8.290 nan 0.000 0.504 243 R N -0.850 119.690 120.500 0.067 0.000 2.623 243 R HA 0.061 4.404 4.340 0.004 0.000 0.271 243 R C -0.985 175.345 176.300 0.050 0.000 1.043 243 R CA -0.238 55.894 56.100 0.053 0.000 1.083 243 R CB 0.141 30.334 30.300 -0.179 0.000 0.974 243 R HN 0.528 nan 8.270 nan 0.000 0.436 244 Y N 2.275 122.588 120.300 0.022 0.000 2.316 244 Y HA 0.387 4.939 4.550 0.004 0.000 0.331 244 Y C -0.574 175.486 175.900 0.266 0.000 1.083 244 Y CA -0.234 57.934 58.100 0.113 0.000 1.206 244 Y CB 1.347 39.869 38.460 0.104 0.000 1.195 244 Y HN 0.684 nan 8.280 nan 0.000 0.497 245 A N 5.469 128.157 122.820 -0.221 0.000 2.304 245 A HA 0.477 4.799 4.320 0.004 0.000 0.314 245 A C 0.215 177.689 177.584 -0.183 0.000 1.187 245 A CA -0.650 51.362 52.037 -0.042 0.000 0.810 245 A CB 0.807 19.782 19.000 -0.041 0.000 1.183 245 A HN 0.775 nan 8.150 nan 0.000 0.487 246 V N 1.924 121.859 119.914 0.035 0.000 2.594 246 V HA -0.060 4.062 4.120 0.004 0.000 0.253 246 V C 1.242 177.338 176.094 0.004 0.000 1.069 246 V CA 2.122 64.514 62.300 0.153 0.000 1.082 246 V CB -1.031 30.877 31.823 0.141 0.000 0.680 246 V HN 1.070 nan 8.190 nan 0.000 0.469 247 S N -2.767 112.725 115.700 -0.347 0.000 2.588 247 S HA 0.590 5.063 4.470 0.004 0.000 0.269 247 S C 0.525 174.543 174.600 -0.970 0.000 1.157 247 S CA 0.104 57.786 58.200 -0.864 0.000 0.824 247 S CB 1.827 64.761 63.200 -0.444 0.000 1.126 247 S HN 0.203 nan 8.310 nan 0.000 0.464 248 E N 0.619 120.135 120.200 -1.139 0.000 2.204 248 E HA 0.142 4.494 4.350 0.004 0.000 0.194 248 E C 2.052 178.414 176.600 -0.398 0.000 0.989 248 E CA 1.743 57.771 56.400 -0.620 0.000 0.824 248 E CB -1.082 28.369 29.700 -0.415 0.000 0.756 248 E HN 1.190 nan 8.360 nan 0.000 0.477 249 A N 0.218 122.824 122.820 -0.357 0.000 2.014 249 A HA 0.467 4.790 4.320 0.004 0.000 0.218 249 A C 2.416 179.847 177.584 -0.255 0.000 1.163 249 A CA 1.432 53.317 52.037 -0.253 0.000 0.652 249 A CB -0.068 18.813 19.000 -0.199 0.000 0.808 249 A HN 1.005 nan 8.150 nan 0.000 0.449 250 A N -0.506 122.133 122.820 -0.301 0.000 2.532 250 A HA 0.657 4.980 4.320 0.004 0.000 0.273 250 A C 0.866 178.184 177.584 -0.443 0.000 1.342 250 A CA 0.358 52.211 52.037 -0.306 0.000 0.929 250 A CB -0.966 17.892 19.000 -0.236 0.000 1.051 250 A HN 0.772 nan 8.150 nan 0.000 0.521 251 A N 0.361 122.947 122.820 -0.390 0.000 2.388 251 A HA 0.540 4.862 4.320 0.004 0.000 0.257 251 A C -0.265 177.085 177.584 -0.390 0.000 1.095 251 A CA -0.294 51.526 52.037 -0.361 0.000 0.791 251 A CB -0.126 18.716 19.000 -0.262 0.000 1.029 251 A HN 0.670 nan 8.150 nan 0.000 0.489 252 H N 1.275 120.296 119.070 -0.082 0.000 2.481 252 H HA 0.531 5.090 4.556 0.004 0.000 0.339 252 H C 1.555 176.856 175.328 -0.045 0.000 1.131 252 H CA 0.220 56.230 56.048 -0.063 0.000 1.301 252 H CB 0.932 30.663 29.762 -0.051 0.000 1.476 252 H HN 0.810 nan 8.280 nan 0.000 0.529 253 K N 1.209 121.650 120.400 0.069 0.000 1.990 253 K HA -0.170 4.153 4.320 0.004 0.000 0.225 253 K C 1.114 177.767 176.600 0.089 0.000 1.053 253 K CA 2.140 58.451 56.287 0.041 0.000 0.982 253 K CB -1.555 30.960 32.500 0.025 0.000 0.734 253 K HN 0.678 nan 8.250 nan 0.000 0.448 254 Y N 0.482 120.854 120.300 0.119 0.000 2.454 254 Y HA 0.550 5.103 4.550 0.004 0.000 0.345 254 Y C 1.018 177.009 175.900 0.151 0.000 0.970 254 Y CA -0.977 57.243 58.100 0.201 0.000 1.204 254 Y CB 0.530 39.138 38.460 0.248 0.000 1.122 254 Y HN 0.700 nan 8.280 nan 0.000 0.514 255 G N 0.501 109.384 108.800 0.138 0.000 3.247 255 G HA2 0.473 4.435 3.960 0.004 0.000 0.199 255 G HA3 0.473 4.435 3.960 0.004 0.000 0.199 255 G C -0.276 174.620 174.900 -0.008 0.000 1.172 255 G CA -0.897 44.244 45.100 0.069 0.000 0.844 255 G HN 0.806 nan 8.290 nan 0.000 0.619 256 I N 2.594 123.170 120.570 0.010 0.000 2.501 256 I HA 0.135 4.307 4.170 0.004 0.000 0.305 256 I C -0.637 175.553 176.117 0.122 0.000 1.197 256 I CA 0.110 61.402 61.300 -0.013 0.000 1.793 256 I CB -0.649 37.350 38.000 -0.002 0.000 1.521 256 I HN 0.080 nan 8.210 nan 0.000 0.843 257 D N 4.156 124.600 120.400 0.074 0.000 2.228 257 D HA 0.295 4.938 4.640 0.004 0.000 0.247 257 D C -0.855 175.665 176.300 0.367 0.000 0.995 257 D CA -0.297 53.867 54.000 0.274 0.000 0.903 257 D CB 2.431 43.422 40.800 0.318 0.000 1.205 257 D HN 0.404 nan 8.370 nan 0.000 0.459 258 W N 1.506 122.974 121.300 0.280 0.000 2.563 258 W HA 0.365 5.027 4.660 0.003 0.000 0.301 258 W C 0.211 176.868 176.519 0.229 0.000 1.006 258 W CA -0.724 56.748 57.345 0.211 0.000 1.382 258 W CB 1.332 30.866 29.460 0.125 0.000 1.262 258 W HN 0.554 nan 8.180 nan 0.000 0.403 259 A N 2.664 125.503 122.820 0.032 0.000 1.903 259 A HA -0.297 4.025 4.320 0.004 0.000 0.219 259 A C 2.065 179.668 177.584 0.032 0.000 1.191 259 A CA 2.882 54.939 52.037 0.033 0.000 0.638 259 A CB -0.887 18.098 19.000 -0.026 0.000 0.823 259 A HN 0.738 nan 8.150 nan 0.000 0.451 260 S N -0.989 114.679 115.700 -0.053 0.000 2.547 260 S HA 0.285 4.758 4.470 0.004 0.000 0.235 260 S C 1.181 175.914 174.600 0.222 0.000 0.980 260 S CA 0.799 59.030 58.200 0.052 0.000 0.941 260 S CB -0.551 62.650 63.200 0.001 0.000 0.763 260 S HN 0.825 nan 8.310 nan 0.000 0.532 261 G N 1.124 110.158 108.800 0.389 0.000 3.134 261 G HA2 0.353 4.316 3.960 0.004 0.000 0.158 261 G HA3 0.353 4.316 3.960 0.004 0.000 0.158 261 G C 0.689 175.733 174.900 0.241 0.000 1.334 261 G CA -0.798 44.538 45.100 0.394 0.000 1.001 261 G HN 0.175 nan 8.290 nan 0.000 0.600 262 R N 0.217 120.839 120.500 0.204 0.000 2.228 262 R HA -0.064 4.278 4.340 0.004 0.000 0.259 262 R C 1.346 177.643 176.300 -0.005 0.000 1.183 262 R CA 1.103 57.182 56.100 -0.034 0.000 1.002 262 R CB -0.911 29.194 30.300 -0.325 0.000 0.879 262 R HN 1.115 nan 8.270 nan 0.000 0.467 263 G N -0.555 108.329 108.800 0.139 0.000 2.730 263 G HA2 -0.230 3.733 3.960 0.004 0.000 0.686 263 G HA3 -0.230 3.733 3.960 0.004 0.000 0.686 263 G C -0.381 174.631 174.900 0.186 0.000 1.343 263 G CA -0.539 44.635 45.100 0.122 0.000 0.826 263 G HN 0.072 nan 8.290 nan 0.000 0.582 264 V N 1.747 121.759 119.914 0.164 0.000 2.441 264 V HA 0.405 4.527 4.120 0.004 0.000 0.279 264 V C 1.821 178.027 176.094 0.187 0.000 0.990 264 V CA 2.079 64.491 62.300 0.186 0.000 1.116 264 V CB -0.075 31.790 31.823 0.071 0.000 0.977 264 V HN 2.742 nan 8.190 nan 0.000 0.470 265 G N 3.727 112.643 108.800 0.194 0.000 2.255 265 G HA2 -0.153 3.810 3.960 0.004 0.000 0.196 265 G HA3 -0.153 3.810 3.960 0.004 0.000 0.196 265 G C 0.032 174.921 174.900 -0.018 0.000 0.998 265 G CA -0.362 44.801 45.100 0.105 0.000 0.656 265 G HN 0.714 nan 8.290 nan 0.000 0.490 266 H N 2.060 121.141 119.070 0.019 0.000 2.697 266 H HA 0.309 4.868 4.556 0.004 0.000 0.270 266 H C -2.493 172.795 175.328 -0.066 0.000 1.188 266 H CA -1.262 54.767 56.048 -0.033 0.000 1.322 266 H CB 2.142 31.864 29.762 -0.066 0.000 1.405 266 H HN 0.259 nan 8.280 nan 0.000 0.502 267 P HA 0.054 nan 4.420 nan 0.000 0.274 267 P C -0.527 176.750 177.300 -0.039 0.000 1.237 267 P CA -0.093 63.054 63.100 0.079 0.000 0.793 267 P CB 1.305 33.071 31.700 0.110 0.000 0.977 268 Y N -0.223 120.034 120.300 -0.071 0.000 2.458 268 Y HA 0.374 4.926 4.550 0.004 0.000 0.322 268 Y C 2.271 177.825 175.900 -0.576 0.000 1.259 268 Y CA -0.402 57.530 58.100 -0.281 0.000 1.302 268 Y CB 1.154 39.490 38.460 -0.207 0.000 1.314 268 Y HN 0.301 nan 8.280 nan 0.000 0.509 269 R N 0.158 120.253 120.500 -0.676 0.000 2.105 269 R HA 0.258 4.601 4.340 0.004 0.000 0.214 269 R C -0.212 176.003 176.300 -0.143 0.000 1.091 269 R CA 0.621 56.279 56.100 -0.738 0.000 1.007 269 R CB 0.395 30.122 30.300 -0.956 0.000 0.912 269 R HN 0.657 nan 8.270 nan 0.000 0.450 270 R N -0.194 120.229 120.500 -0.129 0.000 2.750 270 R HA 0.555 4.897 4.340 0.004 0.000 0.281 270 R C -1.634 174.586 176.300 -0.134 0.000 0.972 270 R CA -0.860 55.195 56.100 -0.075 0.000 0.912 270 R CB 2.906 33.156 30.300 -0.083 0.000 1.187 270 R HN -0.082 nan 8.270 nan 0.000 0.464 271 V N 2.181 122.003 119.914 -0.153 0.000 2.891 271 V HA 0.487 4.610 4.120 0.004 0.000 0.304 271 V C -0.862 175.091 176.094 -0.236 0.000 1.171 271 V CA -0.825 61.340 62.300 -0.224 0.000 0.943 271 V CB 2.540 34.236 31.823 -0.212 0.000 1.037 271 V HN 0.689 nan 8.190 nan 0.000 0.427 272 R N 3.858 124.199 120.500 -0.265 0.000 2.795 272 R HA 0.830 5.172 4.340 0.004 0.000 0.275 272 R C -1.381 174.708 176.300 -0.352 0.000 0.981 272 R CA -0.883 55.033 56.100 -0.307 0.000 0.917 272 R CB 2.652 32.796 30.300 -0.259 0.000 1.202 272 R HN 0.612 nan 8.270 nan 0.000 0.469 273 M N 3.980 123.272 119.600 -0.514 0.000 2.263 273 M HA 0.519 5.002 4.480 0.004 0.000 0.295 273 M C -0.695 175.128 176.300 -0.796 0.000 1.028 273 M CA -0.571 54.330 55.300 -0.665 0.000 0.921 273 M CB 2.236 34.294 32.600 -0.905 0.000 1.601 273 M HN 0.486 nan 8.290 nan 0.000 0.440 274 M N 2.773 122.181 119.600 -0.320 0.000 2.550 274 M HA 0.786 5.268 4.480 0.004 0.000 0.292 274 M C -2.106 174.419 176.300 0.374 0.000 1.221 274 M CA -0.929 54.394 55.300 0.038 0.000 0.873 274 M CB 2.302 34.904 32.600 0.004 0.000 1.727 274 M HN 0.657 nan 8.290 nan 0.000 0.459 275 L N 1.389 122.937 121.223 0.542 0.000 2.354 275 L HA 0.815 5.157 4.340 0.004 0.000 0.264 275 L C -0.448 176.718 176.870 0.493 0.000 1.008 275 L CA -0.654 54.517 54.840 0.551 0.000 0.819 275 L CB 2.413 44.713 42.059 0.401 0.000 1.339 275 L HN 0.906 nan 8.230 nan 0.000 0.420 276 R N 0.000 120.617 120.500 0.195 0.000 2.786 276 R HA 0.000 4.342 4.340 0.004 0.000 0.208 276 R CA 0.000 55.919 56.100 -0.302 0.000 0.921 276 R CB 0.000 29.590 30.300 -1.183 0.000 0.687 276 R HN 0.000 nan 8.270 nan 0.000 0.535