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 1pwa_1_A DATA FIRST_RESID 41 DATA SEQUENCE PIRLRHLYTS GPHGLSScFL RIRADGVVDc ARGQSAHSLL EIKAVALRTV DATA SEQUENCE AIKGVHSVRY LcMGADGKMQ GLLQYSEEDc AFEEEIRPDG YNVYRSEKHR DATA SEQUENCE LPVSLSXXXX XXXXXXXXXL PLSHFLPMLP MVPEEP 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 41 P HA 0.000 nan 4.420 nan 0.000 0.216 41 P C 0.000 177.297 177.300 -0.005 0.000 1.155 41 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 41 P CB 0.000 31.702 31.700 0.004 0.000 0.726 42 I N 1.786 122.350 120.570 -0.010 0.000 2.545 42 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 42 I C 0.231 176.340 176.117 -0.013 0.000 1.040 42 I CA -0.541 60.749 61.300 -0.017 0.000 1.068 42 I CB 2.472 40.453 38.000 -0.031 0.000 1.251 42 I HN 0.308 nan 8.210 nan 0.000 0.424 43 R N 5.588 126.081 120.500 -0.011 0.000 2.562 43 R HA 0.685 5.025 4.340 -0.000 0.000 0.298 43 R C -1.092 175.187 176.300 -0.034 0.000 0.961 43 R CA -0.867 55.227 56.100 -0.010 0.000 0.881 43 R CB 2.483 32.791 30.300 0.012 0.000 1.159 43 R HN 0.450 nan 8.270 nan 0.000 0.450 44 L N 4.410 125.608 121.223 -0.041 0.000 2.262 44 L HA 0.544 4.884 4.340 -0.000 0.000 0.288 44 L C 0.075 176.907 176.870 -0.063 0.000 1.035 44 L CA -0.564 54.229 54.840 -0.077 0.000 0.820 44 L CB 0.522 42.533 42.059 -0.081 0.000 1.204 44 L HN 0.405 nan 8.230 nan 0.000 0.424 45 R N 1.645 122.085 120.500 -0.100 0.000 2.764 45 R HA 0.522 4.862 4.340 -0.000 0.000 0.270 45 R C -1.090 175.124 176.300 -0.144 0.000 1.014 45 R CA -0.948 55.132 56.100 -0.033 0.000 0.904 45 R CB 2.036 32.361 30.300 0.041 0.000 1.236 45 R HN 0.507 nan 8.270 nan 0.000 0.466 46 H N 1.357 120.493 119.070 0.109 0.000 2.481 46 H HA 0.383 4.945 4.556 0.010 0.000 0.333 46 H C -0.249 175.268 175.328 0.314 0.000 1.066 46 H CA -0.645 55.525 56.048 0.202 0.000 1.209 46 H CB 2.087 31.970 29.762 0.202 0.000 1.445 46 H HN 0.137 nan 8.280 nan 0.000 0.488 47 L N 4.283 125.729 121.223 0.372 0.000 2.265 47 L HA 0.158 4.498 4.340 -0.000 0.000 0.288 47 L C -0.506 176.626 176.870 0.437 0.000 1.058 47 L CA -0.550 54.493 54.840 0.339 0.000 0.809 47 L CB 0.329 42.441 42.059 0.087 0.000 1.179 47 L HN 0.516 nan 8.230 nan 0.000 0.429 48 Y N 3.674 124.088 120.300 0.189 0.000 2.360 48 Y HA 0.560 5.120 4.550 0.017 0.000 0.337 48 Y C -0.045 175.879 175.900 0.041 0.000 1.039 48 Y CA -0.191 57.809 58.100 -0.167 0.000 1.109 48 Y CB 1.909 40.104 38.460 -0.441 0.000 1.201 48 Y HN 0.531 nan 8.280 nan 0.000 0.458 49 T N 3.176 117.187 114.554 -0.905 0.000 2.812 49 T HA 0.667 5.017 4.350 -0.000 0.000 0.294 49 T C -1.585 172.524 174.700 -0.984 0.000 1.159 49 T CA -0.485 61.131 62.100 -0.807 0.000 1.008 49 T CB 1.507 69.906 68.868 -0.782 0.000 1.289 49 T HN 0.691 nan 8.240 nan 0.000 0.514 50 S N -0.838 114.527 115.700 -0.558 0.000 2.651 50 S HA 0.798 5.268 4.470 -0.000 0.000 0.279 50 S C 0.044 174.486 174.600 -0.263 0.000 1.148 50 S CA -0.080 57.915 58.200 -0.342 0.000 0.837 50 S CB 1.195 64.284 63.200 -0.185 0.000 1.138 50 S HN 1.119 nan 8.310 nan 0.000 0.478 51 G N 1.191 109.889 108.800 -0.169 0.000 2.557 51 G HA2 0.492 4.452 3.960 -0.000 0.000 0.292 51 G HA3 0.492 4.452 3.960 -0.000 0.000 0.292 51 G C -1.720 173.076 174.900 -0.173 0.000 1.237 51 G CA -1.218 43.792 45.100 -0.149 0.000 0.978 51 G HN 0.547 nan 8.290 nan 0.000 0.498 52 P HA -0.124 nan 4.420 nan 0.000 0.219 52 P C 0.893 177.980 177.300 -0.355 0.000 1.146 52 P CA 1.251 64.159 63.100 -0.320 0.000 0.808 52 P CB 0.094 31.554 31.700 -0.400 0.000 0.779 53 H N -1.541 117.483 119.070 -0.078 0.000 2.553 53 H HA 0.217 4.772 4.556 -0.002 0.000 0.265 53 H C 1.457 176.754 175.328 -0.052 0.000 0.964 53 H CA 0.981 56.994 56.048 -0.057 0.000 1.156 53 H CB -0.163 29.573 29.762 -0.043 0.000 1.411 53 H HN 0.184 nan 8.280 nan 0.000 0.558 54 G N 1.387 110.196 108.800 0.015 0.000 2.179 54 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 54 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 54 G C 0.998 175.919 174.900 0.034 0.000 1.010 54 G CA 0.614 45.714 45.100 0.000 0.000 0.736 54 G HN 0.411 nan 8.290 nan 0.000 0.513 55 L N 0.449 121.699 121.223 0.045 0.000 2.408 55 L HA 0.235 4.575 4.340 -0.000 0.000 0.215 55 L C 1.931 178.826 176.870 0.041 0.000 1.081 55 L CA 0.856 55.721 54.840 0.042 0.000 0.840 55 L CB -0.147 41.931 42.059 0.032 0.000 1.002 55 L HN 0.476 nan 8.230 nan 0.000 0.468 56 S N -1.035 114.680 115.700 0.026 0.000 2.632 56 S HA 0.448 4.918 4.470 -0.000 0.000 0.271 56 S C 0.029 174.649 174.600 0.033 0.000 1.260 56 S CA -0.564 57.648 58.200 0.021 0.000 1.010 56 S CB 1.851 65.046 63.200 -0.009 0.000 0.965 56 S HN 0.018 nan 8.310 nan 0.000 0.534 57 S N 0.885 116.627 115.700 0.069 0.000 2.530 57 S HA 0.527 4.997 4.470 -0.000 0.000 0.322 57 S C -0.960 173.659 174.600 0.032 0.000 1.085 57 S CA -0.663 57.617 58.200 0.133 0.000 1.096 57 S CB 0.661 64.025 63.200 0.273 0.000 0.988 57 S HN 0.895 nan 8.310 nan 0.000 0.466 58 c N 6.082 124.557 118.600 -0.209 0.000 2.455 58 c HA 0.631 5.201 4.570 -0.000 0.000 0.321 58 c C -1.044 172.941 174.090 -0.176 0.000 1.102 58 c CA -0.960 55.297 56.329 -0.120 0.000 1.413 58 c CB -1.654 40.776 42.510 -0.134 0.000 1.952 58 c HN 0.785 nan 8.230 nan 0.000 0.428 59 F N 4.973 125.025 119.950 0.170 0.000 2.420 59 F HA 0.393 4.910 4.527 -0.017 0.000 0.352 59 F C 0.558 176.463 175.800 0.174 0.000 1.108 59 F CA -0.322 57.810 58.000 0.220 0.000 1.162 59 F CB 0.962 40.096 39.000 0.224 0.000 1.118 59 F HN 0.494 nan 8.300 nan 0.000 0.510 60 L N 5.511 126.921 121.223 0.313 0.000 2.477 60 L HA 0.235 4.575 4.340 -0.000 0.000 0.272 60 L C 0.034 176.997 176.870 0.154 0.000 1.157 60 L CA 0.021 54.960 54.840 0.165 0.000 0.889 60 L CB 0.124 42.169 42.059 -0.023 0.000 1.158 60 L HN 0.663 nan 8.230 nan 0.000 0.473 61 R N 6.154 126.731 120.500 0.129 0.000 2.393 61 R HA 0.510 4.850 4.340 -0.000 0.000 0.315 61 R C -1.192 175.158 176.300 0.085 0.000 0.952 61 R CA -0.634 55.544 56.100 0.130 0.000 0.842 61 R CB 1.025 31.410 30.300 0.142 0.000 1.163 61 R HN 0.692 nan 8.270 nan 0.000 0.450 62 I N 5.730 126.355 120.570 0.091 0.000 2.306 62 I HA 0.321 4.491 4.170 -0.000 0.000 0.288 62 I C 0.458 176.646 176.117 0.118 0.000 1.036 62 I CA -0.615 60.729 61.300 0.073 0.000 1.221 62 I CB 1.054 39.079 38.000 0.042 0.000 1.385 62 I HN 0.477 nan 8.210 nan 0.000 0.472 63 R N 3.652 124.173 120.500 0.035 0.000 2.615 63 R HA 0.380 4.720 4.340 -0.000 0.000 0.270 63 R C 1.271 177.549 176.300 -0.036 0.000 1.081 63 R CA -0.242 55.809 56.100 -0.082 0.000 1.154 63 R CB 0.784 31.021 30.300 -0.106 0.000 1.063 63 R HN 0.735 nan 8.270 nan 0.000 0.519 64 A N 1.532 124.275 122.820 -0.128 0.000 2.024 64 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 64 A C 1.238 178.821 177.584 -0.001 0.000 1.164 64 A CA 1.954 53.992 52.037 0.002 0.000 0.643 64 A CB -0.469 18.531 19.000 0.001 0.000 0.806 64 A HN 0.847 nan 8.150 nan 0.000 0.451 65 D N -2.733 117.652 120.400 -0.026 0.000 2.340 65 D HA 0.297 4.937 4.640 -0.000 0.000 0.220 65 D C 1.167 177.470 176.300 0.005 0.000 1.039 65 D CA 0.934 54.929 54.000 -0.008 0.000 0.866 65 D CB -0.422 40.367 40.800 -0.018 0.000 0.913 65 D HN 0.732 nan 8.370 nan 0.000 0.523 66 G N -0.567 108.240 108.800 0.011 0.000 2.195 66 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.246 66 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.246 66 G C 0.207 175.119 174.900 0.020 0.000 0.984 66 G CA 0.088 45.203 45.100 0.024 0.000 0.633 66 G HN 0.380 nan 8.290 nan 0.000 0.525 67 V N 1.217 121.136 119.914 0.009 0.000 2.655 67 V HA 0.421 4.541 4.120 -0.000 0.000 0.300 67 V C 0.855 176.958 176.094 0.015 0.000 1.044 67 V CA -0.074 62.232 62.300 0.009 0.000 1.095 67 V CB 1.683 33.507 31.823 0.002 0.000 0.952 67 V HN 0.290 nan 8.190 nan 0.000 0.485 68 V N 5.699 125.624 119.914 0.018 0.000 2.384 68 V HA 0.561 4.681 4.120 -0.000 0.000 0.287 68 V C -0.249 175.862 176.094 0.030 0.000 1.020 68 V CA -0.425 61.888 62.300 0.021 0.000 0.850 68 V CB 1.496 33.324 31.823 0.009 0.000 0.987 68 V HN 1.137 nan 8.190 nan 0.000 0.436 69 D N 3.126 123.553 120.400 0.044 0.000 2.895 69 D HA 0.389 5.029 4.640 -0.000 0.000 0.320 69 D C -0.893 175.457 176.300 0.083 0.000 1.249 69 D CA -0.542 53.490 54.000 0.054 0.000 0.997 69 D CB 1.536 42.360 40.800 0.041 0.000 1.430 69 D HN 0.408 nan 8.370 nan 0.000 0.558 70 c N 0.255 118.906 118.600 0.085 0.000 2.358 70 c HA 0.938 5.508 4.570 -0.000 0.000 0.342 70 c C 0.341 174.509 174.090 0.130 0.000 1.234 70 c CA -0.184 56.212 56.329 0.112 0.000 1.969 70 c CB 0.220 42.777 42.510 0.078 0.000 2.346 70 c HN 0.674 nan 8.230 nan 0.000 0.525 71 A N 2.587 125.525 122.820 0.196 0.000 2.355 71 A HA 0.618 4.938 4.320 -0.000 0.000 0.324 71 A C 1.017 178.772 177.584 0.285 0.000 1.117 71 A CA -0.560 51.598 52.037 0.202 0.000 0.785 71 A CB 0.613 19.732 19.000 0.197 0.000 1.254 71 A HN 0.968 nan 8.150 nan 0.000 0.453 72 R N 1.227 121.860 120.500 0.221 0.000 2.115 72 R HA -0.005 4.335 4.340 -0.000 0.000 0.230 72 R C 0.782 177.321 176.300 0.398 0.000 1.111 72 R CA 1.545 57.797 56.100 0.254 0.000 0.976 72 R CB 0.041 30.433 30.300 0.152 0.000 0.870 72 R HN 0.828 nan 8.270 nan 0.000 0.445 73 G N -0.667 108.286 108.800 0.256 0.000 2.658 73 G HA2 0.258 4.218 3.960 -0.000 0.000 0.292 73 G HA3 0.258 4.218 3.960 -0.000 0.000 0.292 73 G C -1.472 173.185 174.900 -0.405 0.000 1.320 73 G CA -0.736 44.369 45.100 0.009 0.000 0.933 73 G HN 0.199 nan 8.290 nan 0.000 0.476 74 Q N -0.131 119.112 119.800 -0.928 0.000 2.330 74 Q HA 0.387 4.727 4.340 -0.000 0.000 0.279 74 Q C 0.364 176.153 176.000 -0.353 0.000 1.024 74 Q CA 0.402 55.660 55.803 -0.907 0.000 0.900 74 Q CB 0.904 28.936 28.738 -1.178 0.000 1.221 74 Q HN 0.643 nan 8.270 nan 0.000 0.396 75 S N 0.144 115.779 115.700 -0.109 0.000 2.776 75 S HA 0.631 5.101 4.470 -0.000 0.000 0.292 75 S C 0.393 175.072 174.600 0.132 0.000 1.187 75 S CA -0.331 57.882 58.200 0.022 0.000 0.834 75 S CB 1.007 64.240 63.200 0.054 0.000 1.199 75 S HN 0.570 nan 8.310 nan 0.000 0.514 76 A N 0.305 123.173 122.820 0.081 0.000 1.902 76 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 76 A C 1.768 179.392 177.584 0.066 0.000 1.181 76 A CA 1.415 53.481 52.037 0.049 0.000 0.623 76 A CB -1.302 17.575 19.000 -0.205 0.000 0.818 76 A HN 0.881 nan 8.150 nan 0.000 0.443 77 H N -0.379 118.760 119.070 0.115 0.000 2.539 77 H HA 0.072 4.627 4.556 -0.001 0.000 0.267 77 H C 1.928 177.308 175.328 0.086 0.000 0.982 77 H CA 0.966 57.073 56.048 0.099 0.000 1.146 77 H CB 0.230 30.030 29.762 0.065 0.000 1.382 77 H HN 0.691 nan 8.280 nan 0.000 0.577 78 S N 0.182 116.000 115.700 0.197 0.000 2.517 78 S HA 0.007 4.477 4.470 -0.000 0.000 0.214 78 S C 0.815 175.417 174.600 0.003 0.000 0.991 78 S CA -0.407 57.913 58.200 0.201 0.000 0.906 78 S CB -0.194 63.212 63.200 0.343 0.000 0.789 78 S HN 0.072 nan 8.310 nan 0.000 0.513 79 L N 3.109 124.243 121.223 -0.148 0.000 2.477 79 L HA 0.442 4.782 4.340 -0.000 0.000 0.272 79 L C -0.784 175.900 176.870 -0.311 0.000 1.157 79 L CA 0.083 54.622 54.840 -0.502 0.000 0.889 79 L CB 0.138 42.027 42.059 -0.283 0.000 1.158 79 L HN 0.306 nan 8.230 nan 0.000 0.473 80 L N 4.860 125.898 121.223 -0.310 0.000 2.342 80 L HA 0.526 4.866 4.340 -0.000 0.000 0.271 80 L C -0.117 176.645 176.870 -0.179 0.000 1.008 80 L CA -0.766 53.953 54.840 -0.203 0.000 0.818 80 L CB 1.683 43.648 42.059 -0.157 0.000 1.296 80 L HN 0.516 nan 8.230 nan 0.000 0.427 81 E N 3.461 123.567 120.200 -0.157 0.000 2.130 81 E HA 0.390 4.740 4.350 -0.000 0.000 0.284 81 E C -0.886 175.666 176.600 -0.081 0.000 1.018 81 E CA -0.248 56.081 56.400 -0.119 0.000 0.817 81 E CB 1.625 31.249 29.700 -0.126 0.000 1.078 81 E HN 0.396 nan 8.360 nan 0.000 0.396 82 I N 3.769 124.307 120.570 -0.054 0.000 2.306 82 I HA 0.187 4.357 4.170 -0.000 0.000 0.288 82 I C 0.177 176.295 176.117 0.001 0.000 1.036 82 I CA -0.477 60.812 61.300 -0.020 0.000 1.221 82 I CB 0.725 38.725 38.000 0.000 0.000 1.385 82 I HN 0.205 nan 8.210 nan 0.000 0.472 83 K N 5.731 126.134 120.400 0.005 0.000 2.211 83 K HA 0.604 4.924 4.320 -0.000 0.000 0.275 83 K C -0.225 176.387 176.600 0.020 0.000 1.024 83 K CA -0.547 55.739 56.287 -0.002 0.000 0.887 83 K CB 1.335 33.817 32.500 -0.031 0.000 1.084 83 K HN 0.703 nan 8.250 nan 0.000 0.463 84 A N 5.095 127.928 122.820 0.023 0.000 2.539 84 A HA 0.156 4.476 4.320 -0.000 0.000 0.306 84 A C 1.112 178.707 177.584 0.018 0.000 1.392 84 A CA -0.527 51.532 52.037 0.036 0.000 1.060 84 A CB -0.321 18.700 19.000 0.035 0.000 1.134 84 A HN 0.745 nan 8.150 nan 0.000 0.542 85 V N 0.504 120.430 119.914 0.020 0.000 2.270 85 V HA 0.375 4.495 4.120 -0.000 0.000 0.245 85 V C 0.907 177.009 176.094 0.014 0.000 1.043 85 V CA 1.321 63.624 62.300 0.005 0.000 1.014 85 V CB -1.203 30.623 31.823 0.006 0.000 0.645 85 V HN 1.622 nan 8.190 nan 0.000 0.447 86 A N -1.500 121.335 122.820 0.026 0.000 2.577 86 A HA 0.650 4.970 4.320 -0.000 0.000 0.297 86 A C -0.234 177.368 177.584 0.030 0.000 1.060 86 A CA -0.121 51.929 52.037 0.023 0.000 0.697 86 A CB 1.026 20.036 19.000 0.017 0.000 1.281 86 A HN 0.597 nan 8.150 nan 0.000 0.402 87 L N 0.209 121.447 121.223 0.026 0.000 5.352 87 L HA -0.333 4.007 4.340 -0.000 0.000 0.053 87 L C 1.377 178.270 176.870 0.038 0.000 2.872 87 L CA 1.631 56.488 54.840 0.028 0.000 1.575 87 L CB -0.551 41.523 42.059 0.024 0.000 2.871 87 L HN 0.846 nan 8.230 nan 0.000 0.934 88 R N 0.146 120.672 120.500 0.043 0.000 2.426 88 R HA 0.234 4.574 4.340 -0.000 0.000 0.263 88 R C -0.314 176.039 176.300 0.087 0.000 0.961 88 R CA 0.225 56.358 56.100 0.056 0.000 1.086 88 R CB -0.019 30.305 30.300 0.039 0.000 1.186 88 R HN 0.442 nan 8.270 nan 0.000 0.537 89 T N 1.501 116.106 114.554 0.085 0.000 2.799 89 T HA 0.416 4.766 4.350 -0.000 0.000 0.286 89 T C 0.219 174.990 174.700 0.119 0.000 0.973 89 T CA -0.527 61.636 62.100 0.105 0.000 1.035 89 T CB 1.949 70.858 68.868 0.068 0.000 0.932 89 T HN 0.047 nan 8.240 nan 0.000 0.469 90 V N 0.012 120.030 119.914 0.174 0.000 2.914 90 V HA 1.024 5.144 4.120 -0.000 0.000 0.314 90 V C -0.516 175.666 176.094 0.147 0.000 1.084 90 V CA -1.465 60.935 62.300 0.165 0.000 0.963 90 V CB 1.587 33.550 31.823 0.232 0.000 1.025 90 V HN 1.026 nan 8.190 nan 0.000 0.432 91 A N 3.881 126.762 122.820 0.102 0.000 2.342 91 A HA 0.929 5.249 4.320 -0.000 0.000 0.323 91 A C -0.733 176.926 177.584 0.126 0.000 1.125 91 A CA -0.733 51.382 52.037 0.131 0.000 0.785 91 A CB 1.006 19.984 19.000 -0.037 0.000 1.221 91 A HN 0.931 nan 8.150 nan 0.000 0.463 92 I N 1.686 122.367 120.570 0.184 0.000 2.436 92 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 92 I C -0.141 176.017 176.117 0.068 0.000 1.010 92 I CA -0.364 60.976 61.300 0.067 0.000 1.098 92 I CB 2.019 40.005 38.000 -0.022 0.000 1.266 92 I HN 0.668 nan 8.210 nan 0.000 0.434 93 K N 4.356 124.715 120.400 -0.068 0.000 2.443 93 K HA 0.577 4.897 4.320 -0.000 0.000 0.252 93 K C -0.225 176.251 176.600 -0.207 0.000 0.933 93 K CA -0.608 55.540 56.287 -0.231 0.000 0.792 93 K CB 2.025 34.262 32.500 -0.437 0.000 1.185 93 K HN 0.770 nan 8.250 nan 0.000 0.425 94 G N 2.294 110.983 108.800 -0.185 0.000 2.343 94 G HA2 0.109 4.069 3.960 -0.000 0.000 0.254 94 G HA3 0.109 4.069 3.960 -0.000 0.000 0.254 94 G C 0.929 175.702 174.900 -0.212 0.000 1.277 94 G CA -0.530 44.481 45.100 -0.148 0.000 0.909 94 G HN 0.459 nan 8.290 nan 0.000 0.502 95 V N 2.746 122.495 119.914 -0.275 0.000 2.343 95 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 95 V C 2.274 178.092 176.094 -0.460 0.000 1.051 95 V CA 1.626 63.681 62.300 -0.408 0.000 1.036 95 V CB -0.540 30.951 31.823 -0.553 0.000 0.654 95 V HN 0.762 nan 8.190 nan 0.000 0.451 96 H N -0.267 118.665 119.070 -0.230 0.000 2.465 96 H HA 0.063 4.618 4.556 -0.001 0.000 0.289 96 H C 2.530 177.762 175.328 -0.159 0.000 1.022 96 H CA 1.440 57.315 56.048 -0.288 0.000 1.340 96 H CB -0.077 29.362 29.762 -0.539 0.000 1.437 96 H HN 0.605 nan 8.280 nan 0.000 0.539 97 S N 0.422 116.145 115.700 0.038 0.000 2.461 97 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 97 S C 1.242 175.847 174.600 0.007 0.000 1.005 97 S CA 0.569 58.845 58.200 0.127 0.000 0.942 97 S CB -0.432 62.871 63.200 0.172 0.000 0.776 97 S HN 0.123 nan 8.310 nan 0.000 0.514 98 V N 0.518 120.381 119.914 -0.085 0.000 4.935 98 V HA -0.249 3.871 4.120 -0.000 0.000 0.273 98 V C 0.282 176.256 176.094 -0.200 0.000 0.517 98 V CA 1.515 63.718 62.300 -0.161 0.000 0.745 98 V CB -2.549 29.215 31.823 -0.099 0.000 0.647 98 V HN 0.621 nan 8.190 nan 0.000 1.220 99 R N -1.026 119.366 120.500 -0.181 0.000 2.514 99 R HA 0.626 4.966 4.340 -0.000 0.000 0.301 99 R C -0.510 175.663 176.300 -0.212 0.000 0.962 99 R CA -0.805 55.218 56.100 -0.128 0.000 0.882 99 R CB 1.396 31.696 30.300 -0.000 0.000 1.143 99 R HN 0.345 nan 8.270 nan 0.000 0.452 100 Y N 1.952 122.289 120.300 0.061 0.000 2.359 100 Y HA 0.085 4.635 4.550 0.001 0.000 0.330 100 Y C 0.455 176.410 175.900 0.091 0.000 1.143 100 Y CA -0.444 57.710 58.100 0.091 0.000 1.318 100 Y CB 0.545 39.107 38.460 0.170 0.000 1.234 100 Y HN 0.335 nan 8.280 nan 0.000 0.522 101 L N 4.468 125.833 121.223 0.237 0.000 2.369 101 L HA 0.304 4.644 4.340 -0.000 0.000 0.279 101 L C -0.916 176.149 176.870 0.325 0.000 1.108 101 L CA 0.012 54.969 54.840 0.194 0.000 0.852 101 L CB -0.656 41.464 42.059 0.102 0.000 1.169 101 L HN 0.720 nan 8.230 nan 0.000 0.452 102 c N 5.310 124.054 118.600 0.241 0.000 2.712 102 c HA 0.540 5.110 4.570 -0.000 0.000 0.308 102 c C 0.062 174.260 174.090 0.179 0.000 1.201 102 c CA -1.135 55.337 56.329 0.238 0.000 1.554 102 c CB 1.691 44.277 42.510 0.128 0.000 2.117 102 c HN 0.876 nan 8.230 nan 0.000 0.480 103 M N 2.480 122.192 119.600 0.187 0.000 2.209 103 M HA 0.569 5.049 4.480 -0.000 0.000 0.355 103 M C 0.375 176.576 176.300 -0.165 0.000 1.171 103 M CA 0.321 55.596 55.300 -0.042 0.000 1.069 103 M CB 0.990 33.525 32.600 -0.108 0.000 1.622 103 M HN 0.984 nan 8.290 nan 0.000 0.459 104 G N 2.295 110.999 108.800 -0.160 0.000 3.008 104 G HA2 0.743 4.702 3.960 -0.000 0.000 0.181 104 G HA3 0.743 4.702 3.960 -0.000 0.000 0.181 104 G C -1.042 173.820 174.900 -0.064 0.000 1.309 104 G CA -0.620 44.450 45.100 -0.051 0.000 1.009 104 G HN 0.902 nan 8.290 nan 0.000 0.584 105 A N -0.739 122.101 122.820 0.033 0.000 2.511 105 A HA 0.444 4.764 4.320 -0.000 0.000 0.242 105 A C 0.629 178.226 177.584 0.022 0.000 1.069 105 A CA 0.965 53.037 52.037 0.059 0.000 0.763 105 A CB -0.200 18.831 19.000 0.053 0.000 1.001 105 A HN 0.808 nan 8.150 nan 0.000 0.498 106 D N 0.384 120.811 120.400 0.045 0.000 3.079 106 D HA -0.212 4.428 4.640 -0.000 0.000 0.214 106 D C 1.016 177.317 176.300 0.001 0.000 1.145 106 D CA 2.850 56.867 54.000 0.029 0.000 0.958 106 D CB -1.418 39.394 40.800 0.020 0.000 1.117 106 D HN 2.021 nan 8.370 nan 0.000 0.416 107 G N -0.700 108.067 108.800 -0.055 0.000 2.176 107 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.253 107 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.253 107 G C 0.285 175.133 174.900 -0.087 0.000 0.979 107 G CA 0.913 45.951 45.100 -0.103 0.000 0.641 107 G HN 0.684 nan 8.290 nan 0.000 0.530 108 K N 1.335 121.698 120.400 -0.061 0.000 2.416 108 K HA 0.562 4.882 4.320 -0.000 0.000 0.283 108 K C 1.072 177.648 176.600 -0.040 0.000 1.037 108 K CA -0.207 56.061 56.287 -0.033 0.000 0.995 108 K CB 0.213 32.705 32.500 -0.013 0.000 0.938 108 K HN 0.291 nan 8.250 nan 0.000 0.475 109 M N 3.965 123.551 119.600 -0.025 0.000 2.274 109 M HA 0.345 4.825 4.480 -0.000 0.000 0.344 109 M C 0.270 176.572 176.300 0.005 0.000 1.161 109 M CA -0.047 55.243 55.300 -0.018 0.000 1.126 109 M CB 1.067 33.645 32.600 -0.037 0.000 1.522 109 M HN 0.875 nan 8.290 nan 0.000 0.461 110 Q N 0.358 120.173 119.800 0.024 0.000 2.565 110 Q HA 0.809 5.149 4.340 -0.000 0.000 0.294 110 Q C -0.799 175.234 176.000 0.056 0.000 1.005 110 Q CA -1.236 54.588 55.803 0.034 0.000 0.771 110 Q CB 1.635 30.393 28.738 0.034 0.000 1.486 110 Q HN 0.777 nan 8.270 nan 0.000 0.422 111 G N 1.398 110.231 108.800 0.055 0.000 2.368 111 G HA2 0.603 4.563 3.960 -0.000 0.000 0.320 111 G HA3 0.603 4.563 3.960 -0.000 0.000 0.320 111 G C -0.995 173.956 174.900 0.085 0.000 1.158 111 G CA -0.635 44.507 45.100 0.071 0.000 0.912 111 G HN 0.424 nan 8.290 nan 0.000 0.456 112 L N 2.298 123.600 121.223 0.132 0.000 2.346 112 L HA 0.369 4.709 4.340 -0.000 0.000 0.274 112 L C 1.166 178.157 176.870 0.201 0.000 1.007 112 L CA -0.909 54.015 54.840 0.140 0.000 0.818 112 L CB 2.494 44.630 42.059 0.129 0.000 1.284 112 L HN 0.463 nan 8.230 nan 0.000 0.424 113 L N 0.825 122.140 121.223 0.153 0.000 2.201 113 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 113 L C 0.631 177.668 176.870 0.280 0.000 1.105 113 L CA 1.098 56.041 54.840 0.171 0.000 0.775 113 L CB -0.188 41.931 42.059 0.101 0.000 0.913 113 L HN 0.634 nan 8.230 nan 0.000 0.440 114 Q N -0.602 119.329 119.800 0.218 0.000 2.293 114 Q HA 0.215 4.555 4.340 -0.000 0.000 0.261 114 Q C -1.235 174.799 176.000 0.058 0.000 0.960 114 Q CA -0.641 55.251 55.803 0.147 0.000 0.882 114 Q CB 1.926 30.702 28.738 0.064 0.000 1.275 114 Q HN 0.080 nan 8.270 nan 0.000 0.445 115 Y N 1.376 121.461 120.300 -0.359 0.000 2.377 115 Y HA 0.150 4.700 4.550 -0.000 0.000 0.330 115 Y C -0.618 175.104 175.900 -0.297 0.000 1.108 115 Y CA 0.270 57.998 58.100 -0.620 0.000 1.308 115 Y CB 0.898 38.683 38.460 -1.124 0.000 1.216 115 Y HN 0.464 nan 8.280 nan 0.000 0.518 116 S N 5.767 121.024 115.700 -0.738 0.000 2.659 116 S HA 0.093 4.563 4.470 -0.000 0.000 0.312 116 S C 0.570 174.605 174.600 -0.942 0.000 1.114 116 S CA -0.660 57.151 58.200 -0.648 0.000 1.063 116 S CB 1.243 64.258 63.200 -0.309 0.000 0.996 116 S HN 0.905 nan 8.310 nan 0.000 0.478 117 E N 3.157 122.805 120.200 -0.920 0.000 2.110 117 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 117 E C 1.488 177.843 176.600 -0.407 0.000 0.988 117 E CA 1.609 57.587 56.400 -0.704 0.000 0.804 117 E CB -0.261 29.273 29.700 -0.276 0.000 0.745 117 E HN 0.849 nan 8.360 nan 0.000 0.458 118 E N 0.858 120.883 120.200 -0.292 0.000 2.118 118 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 118 E C 1.138 177.646 176.600 -0.152 0.000 0.992 118 E CA 1.515 57.802 56.400 -0.189 0.000 0.804 118 E CB -0.132 29.480 29.700 -0.147 0.000 0.741 118 E HN 0.287 nan 8.360 nan 0.000 0.458 119 D N -0.468 119.834 120.400 -0.164 0.000 2.366 119 D HA 0.093 4.733 4.640 -0.000 0.000 0.205 119 D C 0.905 177.110 176.300 -0.159 0.000 1.022 119 D CA 0.384 54.377 54.000 -0.012 0.000 0.868 119 D CB 0.549 41.381 40.800 0.052 0.000 0.953 119 D HN 0.287 nan 8.370 nan 0.000 0.514 120 c N 0.505 118.845 118.600 -0.434 0.000 3.642 120 c HA 0.640 5.210 4.570 -0.000 0.000 0.305 120 c C 0.907 174.557 174.090 -0.733 0.000 1.492 120 c CA -0.851 55.188 56.329 -0.484 0.000 1.809 120 c CB -0.280 42.082 42.510 -0.246 0.000 2.639 120 c HN 0.163 nan 8.230 nan 0.000 0.672 121 A N 0.885 123.241 122.820 -0.774 0.000 2.304 121 A HA 0.858 5.178 4.320 -0.000 0.000 0.323 121 A C -1.034 176.110 177.584 -0.733 0.000 1.195 121 A CA 0.061 51.790 52.037 -0.513 0.000 0.826 121 A CB 0.442 19.347 19.000 -0.158 0.000 1.184 121 A HN 0.279 nan 8.150 nan 0.000 0.496 122 F N 0.033 120.067 119.950 0.141 0.000 2.576 122 F HA 0.445 4.973 4.527 0.001 0.000 0.313 122 F C 0.350 176.252 175.800 0.169 0.000 1.078 122 F CA -0.776 57.323 58.000 0.165 0.000 0.921 122 F CB 1.902 41.039 39.000 0.229 0.000 1.232 122 F HN 0.671 nan 8.300 nan 0.000 0.459 123 E N 2.019 122.408 120.200 0.314 0.000 2.223 123 E HA 0.095 4.445 4.350 -0.000 0.000 0.282 123 E C -0.807 175.879 176.600 0.143 0.000 1.046 123 E CA -0.280 56.232 56.400 0.186 0.000 0.857 123 E CB 0.828 30.597 29.700 0.114 0.000 1.055 123 E HN 0.725 nan 8.360 nan 0.000 0.409 124 E N 4.724 124.977 120.200 0.087 0.000 2.167 124 E HA 0.101 4.451 4.350 -0.000 0.000 0.284 124 E C -1.112 175.402 176.600 -0.143 0.000 1.016 124 E CA -0.282 56.035 56.400 -0.137 0.000 0.817 124 E CB 0.738 30.446 29.700 0.012 0.000 1.080 124 E HN 0.470 nan 8.360 nan 0.000 0.397 125 E N 4.450 124.512 120.200 -0.230 0.000 2.218 125 E HA 0.221 4.571 4.350 -0.000 0.000 0.263 125 E C -0.674 175.827 176.600 -0.164 0.000 0.879 125 E CA -0.935 55.380 56.400 -0.142 0.000 0.762 125 E CB 1.841 31.479 29.700 -0.104 0.000 1.166 125 E HN 0.446 nan 8.360 nan 0.000 0.415 126 I N 2.763 123.272 120.570 -0.102 0.000 2.692 126 I HA 0.032 4.202 4.170 -0.000 0.000 0.284 126 I C -0.253 175.819 176.117 -0.075 0.000 1.159 126 I CA 0.116 61.370 61.300 -0.076 0.000 1.423 126 I CB 0.110 38.090 38.000 -0.032 0.000 1.380 126 I HN 0.406 nan 8.210 nan 0.000 0.580 127 R N 6.946 127.402 120.500 -0.073 0.000 2.828 127 R HA 0.441 4.781 4.340 -0.000 0.000 0.264 127 R C -1.899 174.412 176.300 0.018 0.000 1.022 127 R CA -2.174 53.891 56.100 -0.059 0.000 1.021 127 R CB -0.129 30.067 30.300 -0.173 0.000 1.163 127 R HN 0.329 nan 8.270 nan 0.000 0.494 128 P HA -0.161 nan 4.420 nan 0.000 0.217 128 P C 0.349 177.694 177.300 0.075 0.000 1.148 128 P CA 1.348 64.475 63.100 0.046 0.000 0.828 128 P CB 0.174 31.896 31.700 0.036 0.000 0.783 129 D N -1.882 118.583 120.400 0.108 0.000 2.378 129 D HA 0.028 4.668 4.640 -0.000 0.000 0.227 129 D C 1.465 177.942 176.300 0.294 0.000 1.012 129 D CA 0.865 54.957 54.000 0.153 0.000 0.905 129 D CB -1.070 39.770 40.800 0.066 0.000 0.895 129 D HN 0.244 nan 8.370 nan 0.000 0.532 130 G N -1.029 107.903 108.800 0.219 0.000 2.176 130 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.253 130 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.253 130 G C -0.136 174.885 174.900 0.201 0.000 0.979 130 G CA 0.326 45.535 45.100 0.182 0.000 0.641 130 G HN 0.343 nan 8.290 nan 0.000 0.530 131 Y N 0.828 121.146 120.300 0.030 0.000 2.374 131 Y HA 0.570 5.119 4.550 -0.002 0.000 0.322 131 Y C 0.989 176.835 175.900 -0.091 0.000 1.275 131 Y CA -1.106 57.009 58.100 0.025 0.000 1.307 131 Y CB 0.617 39.121 38.460 0.074 0.000 1.282 131 Y HN 0.207 nan 8.280 nan 0.000 0.509 132 N N -0.593 118.153 118.700 0.077 0.000 2.466 132 N HA 0.604 5.344 4.740 -0.000 0.000 0.294 132 N C -1.646 173.736 175.510 -0.213 0.000 1.129 132 N CA -0.760 52.194 53.050 -0.160 0.000 0.931 132 N CB 1.792 40.084 38.487 -0.325 0.000 1.193 132 N HN 0.151 nan 8.380 nan 0.000 0.500 133 V N 2.127 121.840 119.914 -0.335 0.000 2.547 133 V HA 0.284 4.404 4.120 -0.000 0.000 0.299 133 V C -1.100 174.776 176.094 -0.363 0.000 1.040 133 V CA -0.500 61.672 62.300 -0.213 0.000 0.913 133 V CB 0.736 32.462 31.823 -0.162 0.000 0.992 133 V HN 0.571 nan 8.190 nan 0.000 0.449 134 Y N 3.825 124.154 120.300 0.048 0.000 2.402 134 Y HA 0.529 5.077 4.550 -0.002 0.000 0.332 134 Y C 0.414 176.326 175.900 0.020 0.000 0.960 134 Y CA -0.392 57.717 58.100 0.015 0.000 1.228 134 Y CB 1.061 39.431 38.460 -0.150 0.000 1.120 134 Y HN 0.495 nan 8.280 nan 0.000 0.491 135 R N 1.840 122.469 120.500 0.216 0.000 2.312 135 R HA 0.468 4.808 4.340 -0.000 0.000 0.311 135 R C -0.344 176.174 176.300 0.364 0.000 1.004 135 R CA -0.373 55.853 56.100 0.210 0.000 0.902 135 R CB 0.974 31.351 30.300 0.130 0.000 1.073 135 R HN 0.587 nan 8.270 nan 0.000 0.457 136 S N 2.340 118.265 115.700 0.374 0.000 2.430 136 S HA 0.038 4.508 4.470 -0.000 0.000 0.289 136 S C 0.852 175.587 174.600 0.224 0.000 1.143 136 S CA -0.619 57.822 58.200 0.402 0.000 1.067 136 S CB 1.398 64.899 63.200 0.501 0.000 0.964 136 S HN 0.791 nan 8.310 nan 0.000 0.485 137 E N 5.190 125.475 120.200 0.143 0.000 2.051 137 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 137 E C 1.836 178.460 176.600 0.040 0.000 0.991 137 E CA 1.784 58.229 56.400 0.076 0.000 0.799 137 E CB -0.179 29.546 29.700 0.040 0.000 0.748 137 E HN 0.790 nan 8.360 nan 0.000 0.449 138 K N -0.692 119.710 120.400 0.002 0.000 2.032 138 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 138 K C 1.925 178.438 176.600 -0.145 0.000 1.048 138 K CA 1.710 57.927 56.287 -0.117 0.000 0.927 138 K CB -0.287 32.071 32.500 -0.235 0.000 0.712 138 K HN 0.343 nan 8.250 nan 0.000 0.441 139 H N -0.292 118.810 119.070 0.054 0.000 2.548 139 H HA 0.058 4.614 4.556 0.001 0.000 0.268 139 H C 0.042 175.403 175.328 0.055 0.000 0.975 139 H CA 0.686 56.769 56.048 0.058 0.000 1.195 139 H CB 0.454 30.265 29.762 0.083 0.000 1.397 139 H HN 0.030 nan 8.280 nan 0.000 0.572 140 R N -0.379 120.211 120.500 0.150 0.000 3.416 140 R HA -0.130 4.210 4.340 -0.000 0.000 0.263 140 R C -0.271 176.096 176.300 0.113 0.000 1.053 140 R CA 0.573 56.736 56.100 0.106 0.000 0.705 140 R CB -3.086 27.254 30.300 0.067 0.000 1.124 140 R HN 0.320 nan 8.270 nan 0.000 0.444 141 L N -0.759 120.550 121.223 0.143 0.000 2.465 141 L HA 0.708 5.048 4.340 -0.000 0.000 0.257 141 L C -2.297 174.639 176.870 0.109 0.000 0.988 141 L CA -2.713 52.192 54.840 0.109 0.000 0.827 141 L CB 3.090 45.208 42.059 0.099 0.000 1.397 141 L HN -0.049 nan 8.230 nan 0.000 0.410 142 P HA 0.155 nan 4.420 nan 0.000 0.281 142 P C -0.523 176.800 177.300 0.039 0.000 1.249 142 P CA -0.345 62.800 63.100 0.076 0.000 0.810 142 P CB 1.346 33.096 31.700 0.084 0.000 1.008 143 V N 1.896 121.792 119.914 -0.031 0.000 2.617 143 V HA 0.145 4.265 4.120 -0.000 0.000 0.304 143 V C 1.005 177.191 176.094 0.154 0.000 1.040 143 V CA 1.278 63.521 62.300 -0.094 0.000 1.149 143 V CB -0.102 31.512 31.823 -0.348 0.000 0.914 143 V HN 0.780 nan 8.190 nan 0.000 0.487 144 S N 4.591 120.364 115.700 0.121 0.000 2.533 144 S HA 0.551 5.021 4.470 -0.000 0.000 0.271 144 S C -0.281 174.402 174.600 0.139 0.000 1.143 144 S CA -0.778 57.528 58.200 0.177 0.000 0.891 144 S CB 1.526 64.772 63.200 0.076 0.000 1.105 144 S HN 0.545 nan 8.310 nan 0.000 0.468 145 L N 2.704 124.028 121.223 0.169 0.000 2.741 145 L HA 0.296 4.636 4.340 -0.000 0.000 0.237 145 L C 1.059 177.955 176.870 0.042 0.000 1.178 145 L CA -0.185 54.718 54.840 0.105 0.000 0.973 145 L CB 0.001 42.148 42.059 0.146 0.000 1.255 145 L HN 0.530 nan 8.230 nan 0.000 0.498 161 P HA 0.232 nan 4.420 nan 0.000 0.268 161 P C -0.197 177.021 177.300 -0.137 0.000 1.208 161 P CA -0.064 62.953 63.100 -0.138 0.000 0.777 161 P CB 0.342 31.977 31.700 -0.108 0.000 0.875 162 L N 0.596 121.690 121.223 -0.215 0.000 3.634 162 L HA -0.249 4.091 4.340 -0.000 0.000 0.423 162 L C 0.853 177.540 176.870 -0.305 0.000 1.253 162 L CA 1.434 56.108 54.840 -0.276 0.000 0.885 162 L CB -2.708 39.267 42.059 -0.139 0.000 1.789 162 L HN 0.570 nan 8.230 nan 0.000 0.904 163 S N -4.073 111.462 115.700 -0.274 0.000 2.632 163 S HA 0.201 4.671 4.470 -0.000 0.000 0.237 163 S C 0.543 175.108 174.600 -0.058 0.000 1.037 163 S CA -0.374 57.776 58.200 -0.085 0.000 1.009 163 S CB 0.118 63.362 63.200 0.075 0.000 0.974 163 S HN 0.558 nan 8.310 nan 0.000 0.544 164 H N 0.489 119.308 119.070 -0.418 0.000 2.594 164 H HA 0.424 4.980 4.556 -0.001 0.000 0.304 164 H C -1.543 173.641 175.328 -0.240 0.000 1.068 164 H CA -0.433 55.486 56.048 -0.215 0.000 1.308 164 H CB 0.574 30.172 29.762 -0.274 0.000 1.409 164 H HN 0.256 nan 8.280 nan 0.000 0.460 165 F N 3.213 123.371 119.950 0.348 0.000 2.477 165 F HA 0.149 4.674 4.527 -0.002 0.000 0.335 165 F C -0.284 175.660 175.800 0.240 0.000 1.130 165 F CA -0.968 57.221 58.000 0.314 0.000 0.948 165 F CB 1.455 40.622 39.000 0.279 0.000 1.154 165 F HN 0.329 nan 8.300 nan 0.000 0.439 166 L N 6.999 128.342 121.223 0.201 0.000 2.265 166 L HA 0.573 4.913 4.340 -0.000 0.000 0.288 166 L C -2.603 174.340 176.870 0.122 0.000 1.058 166 L CA -2.404 52.374 54.840 -0.103 0.000 0.809 166 L CB 0.637 42.333 42.059 -0.604 0.000 1.179 166 L HN 0.211 nan 8.230 nan 0.000 0.429 167 P HA 0.226 nan 4.420 nan 0.000 0.274 167 P C -0.800 176.575 177.300 0.124 0.000 1.291 167 P CA 0.276 63.470 63.100 0.158 0.000 0.815 167 P CB 0.393 32.181 31.700 0.148 0.000 0.897 168 M N 3.172 122.886 119.600 0.189 0.000 2.318 168 M HA 0.288 4.768 4.480 -0.000 0.000 0.347 168 M C 0.085 176.493 176.300 0.180 0.000 1.175 168 M CA -1.079 54.323 55.300 0.170 0.000 1.075 168 M CB 0.899 33.646 32.600 0.246 0.000 1.614 168 M HN 0.083 nan 8.290 nan 0.000 0.456 169 L N 4.570 125.862 121.223 0.115 0.000 2.467 169 L HA 0.257 4.597 4.340 -0.000 0.000 0.270 169 L C -1.807 175.151 176.870 0.146 0.000 1.205 169 L CA -0.971 53.933 54.840 0.107 0.000 0.828 169 L CB -0.279 41.814 42.059 0.056 0.000 1.101 169 L HN 0.417 nan 8.230 nan 0.000 0.479 170 P HA 0.077 nan 4.420 nan 0.000 0.271 170 P C 0.230 177.555 177.300 0.042 0.000 1.218 170 P CA -0.242 62.962 63.100 0.174 0.000 0.780 170 P CB 0.576 32.385 31.700 0.182 0.000 0.901 171 M N 0.766 120.350 119.600 -0.027 0.000 2.619 171 M HA 0.025 4.505 4.480 -0.000 0.000 0.251 171 M C 0.742 177.032 176.300 -0.016 0.000 1.106 171 M CA 0.728 56.004 55.300 -0.039 0.000 1.086 171 M CB -0.125 32.426 32.600 -0.082 0.000 1.465 171 M HN 0.213 nan 8.290 nan 0.000 0.506 172 V N -3.046 116.871 119.914 0.005 0.000 2.925 172 V HA 0.656 4.776 4.120 -0.000 0.000 0.311 172 V C -2.986 173.120 176.094 0.020 0.000 1.104 172 V CA -2.401 59.904 62.300 0.008 0.000 0.954 172 V CB 1.429 33.254 31.823 0.004 0.000 1.022 172 V HN -0.138 nan 8.190 nan 0.000 0.427 173 P HA 0.486 nan 4.420 nan 0.000 0.272 173 P C -0.759 176.547 177.300 0.010 0.000 1.230 173 P CA 0.134 63.241 63.100 0.011 0.000 0.788 173 P CB 0.631 32.334 31.700 0.005 0.000 0.949 174 E N -0.007 120.195 120.200 0.003 0.000 2.388 174 E HA 0.203 4.553 4.350 -0.000 0.000 0.282 174 E C -1.282 175.307 176.600 -0.018 0.000 1.026 174 E CA -0.550 55.847 56.400 -0.005 0.000 0.820 174 E CB 1.413 31.110 29.700 -0.004 0.000 1.226 174 E HN 0.287 nan 8.360 nan 0.000 0.432 175 E N 2.449 122.636 120.200 -0.022 0.000 2.214 175 E HA 0.402 4.752 4.350 -0.000 0.000 0.274 175 E C -2.113 174.459 176.600 -0.046 0.000 0.977 175 E CA -1.698 54.684 56.400 -0.029 0.000 0.827 175 E CB 1.278 30.965 29.700 -0.021 0.000 1.130 175 E HN 0.384 nan 8.360 nan 0.000 0.394 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P CA 0.000 63.059 63.100 -0.069 0.000 0.800 176 P CB 0.000 31.665 31.700 -0.059 0.000 0.726