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 1g4a_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG HVVIAGDGQA TLGNTVMKGN VKKVRRLYND KVIAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LVKAAVELAK DWRTDRMLRK LEALLAVADE DATA SEQUENCE TASLIITGNG DVVQPENDLI AIGSGGPYAQ AAARALLENT ELSAREIAEK DATA SEQUENCE ALDIAGDICI YTNHFHTIEE LSY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.684 174.700 -0.027 0.000 1.109 1 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 1 T CB 0.000 68.830 68.868 -0.064 0.000 0.612 2 T N 5.758 120.279 114.554 -0.054 0.000 3.186 2 T HA 0.447 4.797 4.350 0.000 0.000 0.320 2 T C -0.679 173.975 174.700 -0.078 0.000 0.955 2 T CA -0.638 61.435 62.100 -0.046 0.000 1.030 2 T CB 0.392 69.255 68.868 -0.008 0.000 1.013 2 T HN 0.533 nan 8.240 nan 0.000 0.454 3 I N 4.267 124.783 120.570 -0.090 0.000 2.353 3 I HA 0.555 4.725 4.170 0.000 0.000 0.293 3 I C 0.328 176.404 176.117 -0.069 0.000 0.992 3 I CA -0.955 60.285 61.300 -0.099 0.000 1.268 3 I CB 0.850 38.784 38.000 -0.111 0.000 1.387 3 I HN 0.342 nan 8.210 nan 0.000 0.478 4 V N 3.066 122.939 119.914 -0.069 0.000 2.914 4 V HA 0.822 4.942 4.120 0.000 0.000 0.314 4 V C -0.131 175.934 176.094 -0.050 0.000 1.084 4 V CA -0.768 61.500 62.300 -0.055 0.000 0.963 4 V CB 2.011 33.799 31.823 -0.059 0.000 1.025 4 V HN 0.783 nan 8.190 nan 0.000 0.432 5 S N 1.430 117.110 115.700 -0.034 0.000 2.652 5 S HA 0.664 5.135 4.470 0.000 0.000 0.273 5 S C -1.308 173.286 174.600 -0.009 0.000 1.172 5 S CA -0.325 57.862 58.200 -0.022 0.000 1.009 5 S CB 1.304 64.496 63.200 -0.013 0.000 1.094 5 S HN 0.758 nan 8.310 nan 0.000 0.471 6 V N 5.102 125.012 119.914 -0.007 0.000 2.628 6 V HA 0.654 4.774 4.120 0.000 0.000 0.306 6 V C 0.184 176.288 176.094 0.016 0.000 1.045 6 V CA -0.915 61.386 62.300 0.001 0.000 0.905 6 V CB 1.895 33.714 31.823 -0.008 0.000 0.997 6 V HN 0.816 nan 8.190 nan 0.000 0.436 7 R N 3.374 123.886 120.500 0.020 0.000 2.387 7 R HA 0.671 5.011 4.340 0.000 0.000 0.314 7 R C -0.970 175.331 176.300 0.001 0.000 0.958 7 R CA -0.710 55.405 56.100 0.026 0.000 0.846 7 R CB 0.988 31.315 30.300 0.046 0.000 1.147 7 R HN 0.573 nan 8.270 nan 0.000 0.447 8 R N 3.504 123.996 120.500 -0.014 0.000 2.510 8 R HA 0.269 4.609 4.340 0.000 0.000 0.287 8 R C -0.410 175.835 176.300 -0.092 0.000 1.084 8 R CA -0.615 55.467 56.100 -0.031 0.000 0.934 8 R CB 0.728 31.029 30.300 0.001 0.000 1.201 8 R HN 0.972 nan 8.270 nan 0.000 0.431 9 N N 0.934 119.558 118.700 -0.127 0.000 1.222 9 N HA -0.284 4.456 4.740 0.000 0.000 0.134 9 N C 1.059 176.328 175.510 -0.402 0.000 0.787 9 N CA 2.589 55.517 53.050 -0.204 0.000 0.929 9 N CB -1.388 37.002 38.487 -0.161 0.000 1.170 9 N HN 0.714 nan 8.380 nan 0.000 0.541 10 G N -0.234 108.164 108.800 -0.671 0.000 2.598 10 G HA2 -0.018 3.942 3.960 0.000 0.000 0.215 10 G HA3 -0.018 3.942 3.960 0.000 0.000 0.215 10 G C 0.005 174.197 174.900 -1.180 0.000 1.131 10 G CA 1.261 45.776 45.100 -0.975 0.000 0.785 10 G HN 0.697 nan 8.290 nan 0.000 0.539 11 H N -2.227 116.645 119.070 -0.330 0.000 2.908 11 H HA 0.668 5.224 4.556 0.000 0.000 0.350 11 H C -1.583 173.690 175.328 -0.092 0.000 1.217 11 H CA -0.921 54.991 56.048 -0.227 0.000 1.168 11 H CB 1.869 31.571 29.762 -0.100 0.000 1.891 11 H HN -0.060 nan 8.280 nan 0.000 0.566 12 V N 1.188 121.198 119.914 0.161 0.000 2.733 12 V HA 0.427 4.547 4.120 0.000 0.000 0.306 12 V C -1.119 175.024 176.094 0.083 0.000 1.084 12 V CA -0.560 61.810 62.300 0.117 0.000 0.905 12 V CB 1.800 33.715 31.823 0.153 0.000 1.010 12 V HN 0.577 nan 8.190 nan 0.000 0.424 13 V N 7.357 127.293 119.914 0.036 0.000 3.074 13 V HA 0.702 4.823 4.120 0.000 0.000 0.314 13 V C -0.924 175.159 176.094 -0.018 0.000 1.117 13 V CA -0.634 61.666 62.300 -0.000 0.000 1.014 13 V CB 2.345 34.153 31.823 -0.027 0.000 1.057 13 V HN 0.798 nan 8.190 nan 0.000 0.438 14 I N 3.969 124.517 120.570 -0.038 0.000 2.447 14 I HA 0.693 4.863 4.170 0.000 0.000 0.287 14 I C -0.026 176.045 176.117 -0.076 0.000 1.023 14 I CA -0.555 60.714 61.300 -0.051 0.000 1.083 14 I CB 1.731 39.703 38.000 -0.047 0.000 1.245 14 I HN 0.780 nan 8.210 nan 0.000 0.434 15 A N 4.493 127.259 122.820 -0.090 0.000 2.330 15 A HA 1.002 5.322 4.320 0.000 0.000 0.329 15 A C -0.181 177.337 177.584 -0.110 0.000 1.135 15 A CA -0.499 51.468 52.037 -0.116 0.000 0.817 15 A CB 1.758 20.666 19.000 -0.153 0.000 1.269 15 A HN 0.830 nan 8.150 nan 0.000 0.469 16 G N -0.010 108.724 108.800 -0.110 0.000 2.660 16 G HA2 0.566 4.526 3.960 0.000 0.000 0.290 16 G HA3 0.566 4.526 3.960 0.000 0.000 0.290 16 G C -1.644 173.210 174.900 -0.076 0.000 1.432 16 G CA -0.273 44.760 45.100 -0.112 0.000 0.807 16 G HN 0.892 nan 8.290 nan 0.000 0.485 17 D N -1.134 119.219 120.400 -0.078 0.000 2.385 17 D HA 0.497 5.137 4.640 0.000 0.000 0.254 17 D C 0.675 176.977 176.300 0.004 0.000 1.053 17 D CA -0.288 53.687 54.000 -0.043 0.000 0.992 17 D CB 2.118 42.895 40.800 -0.039 0.000 1.145 17 D HN 0.645 nan 8.370 nan 0.000 0.523 18 G N -0.696 108.195 108.800 0.153 0.000 3.277 18 G HA2 -0.037 3.923 3.960 0.000 0.000 0.243 18 G HA3 -0.037 3.923 3.960 0.000 0.000 0.243 18 G C 0.447 175.433 174.900 0.143 0.000 1.107 18 G CA -0.268 45.028 45.100 0.328 0.000 0.771 18 G HN 0.522 nan 8.290 nan 0.000 0.544 19 Q N 1.277 121.123 119.800 0.076 0.000 2.307 19 Q HA 0.546 4.886 4.340 0.000 0.000 0.259 19 Q C -0.535 175.494 176.000 0.047 0.000 0.998 19 Q CA -0.443 55.391 55.803 0.051 0.000 0.923 19 Q CB 0.877 29.639 28.738 0.040 0.000 1.196 19 Q HN 0.121 nan 8.270 nan 0.000 0.416 20 A N 4.081 126.930 122.820 0.049 0.000 2.273 20 A HA 0.339 4.659 4.320 0.000 0.000 0.320 20 A C -0.412 177.212 177.584 0.067 0.000 1.358 20 A CA -0.470 51.603 52.037 0.059 0.000 0.910 20 A CB 1.302 20.336 19.000 0.057 0.000 1.159 20 A HN 0.621 nan 8.150 nan 0.000 0.526 21 T N 3.681 118.294 114.554 0.097 0.000 2.821 21 T HA 0.454 4.804 4.350 0.000 0.000 0.307 21 T C -0.645 174.124 174.700 0.116 0.000 1.034 21 T CA -0.373 61.797 62.100 0.116 0.000 0.953 21 T CB -0.276 68.702 68.868 0.184 0.000 0.968 21 T HN 0.723 nan 8.240 nan 0.000 0.462 22 L N 6.942 128.213 121.223 0.080 0.000 2.265 22 L HA 0.707 5.047 4.340 0.000 0.000 0.288 22 L C 0.927 177.840 176.870 0.071 0.000 1.058 22 L CA 1.358 56.238 54.840 0.067 0.000 0.809 22 L CB -0.041 42.046 42.059 0.047 0.000 1.179 22 L HN 0.952 nan 8.230 nan 0.000 0.429 23 G N 4.714 113.563 108.800 0.081 0.000 2.583 23 G HA2 -0.371 3.589 3.960 0.000 0.000 0.292 23 G HA3 -0.371 3.589 3.960 0.000 0.000 0.292 23 G C 0.461 175.422 174.900 0.102 0.000 1.203 23 G CA 0.598 45.746 45.100 0.079 0.000 0.987 23 G HN 0.847 nan 8.290 nan 0.000 0.554 24 N N 1.595 120.331 118.700 0.061 0.000 2.389 24 N HA 0.403 5.143 4.740 0.000 0.000 0.260 24 N C -0.099 175.412 175.510 0.002 0.000 1.191 24 N CA 0.575 53.645 53.050 0.033 0.000 0.885 24 N CB 0.732 39.231 38.487 0.020 0.000 1.162 24 N HN 0.888 nan 8.380 nan 0.000 0.512 25 T N -2.747 111.816 114.554 0.015 0.000 2.900 25 T HA 0.385 4.736 4.350 0.000 0.000 0.303 25 T C -0.419 174.288 174.700 0.012 0.000 1.142 25 T CA -0.824 61.277 62.100 0.002 0.000 1.007 25 T CB 1.832 70.703 68.868 0.004 0.000 1.156 25 T HN -0.125 nan 8.240 nan 0.000 0.490 26 V N 2.256 122.170 119.914 0.001 0.000 2.318 26 V HA 0.563 4.683 4.120 0.000 0.000 0.271 26 V C 0.819 176.917 176.094 0.006 0.000 1.030 26 V CA -0.915 61.391 62.300 0.010 0.000 0.844 26 V CB -0.484 31.340 31.823 0.003 0.000 1.015 26 V HN 1.158 nan 8.190 nan 0.000 0.460 27 M N 2.640 122.248 119.600 0.013 0.000 2.063 27 M HA 0.317 4.797 4.480 0.000 0.000 0.170 27 M C 0.893 177.190 176.300 -0.005 0.000 0.946 27 M CA -0.076 55.227 55.300 0.005 0.000 1.454 27 M CB -0.284 32.323 32.600 0.013 0.000 0.925 27 M HN 0.403 nan 8.290 nan 0.000 0.711 28 K N 1.662 122.057 120.400 -0.008 0.000 2.049 28 K HA -0.046 4.274 4.320 0.000 0.000 0.246 28 K C 0.624 177.209 176.600 -0.025 0.000 1.240 28 K CA 0.391 56.661 56.287 -0.028 0.000 1.305 28 K CB -1.006 31.483 32.500 -0.019 0.000 0.861 28 K HN 0.789 nan 8.250 nan 0.000 0.407 29 G N 3.145 111.922 108.800 -0.038 0.000 3.279 29 G HA2 -0.119 3.841 3.960 0.000 0.000 0.230 29 G HA3 -0.119 3.841 3.960 0.000 0.000 0.230 29 G C 0.175 175.054 174.900 -0.035 0.000 1.230 29 G CA -0.108 44.983 45.100 -0.016 0.000 0.891 29 G HN 0.819 nan 8.290 nan 0.000 0.518 30 N N -1.151 117.465 118.700 -0.140 0.000 2.517 30 N HA 0.146 4.886 4.740 0.000 0.000 0.285 30 N C -0.520 174.867 175.510 -0.206 0.000 1.528 30 N CA -0.474 52.307 53.050 -0.448 0.000 0.892 30 N CB 0.616 38.524 38.487 -0.966 0.000 1.356 30 N HN -0.115 nan 8.380 nan 0.000 0.495 31 V N 1.045 121.013 119.914 0.090 0.000 2.529 31 V HA 0.029 4.149 4.120 0.000 0.000 0.292 31 V C 0.955 177.221 176.094 0.286 0.000 1.028 31 V CA -0.348 62.042 62.300 0.151 0.000 1.074 31 V CB 0.714 32.608 31.823 0.119 0.000 0.958 31 V HN 0.427 nan 8.190 nan 0.000 0.481 32 K N 5.373 125.941 120.400 0.280 0.000 2.081 32 K HA 0.089 4.409 4.320 0.000 0.000 0.230 32 K C 1.066 177.758 176.600 0.154 0.000 1.199 32 K CA -0.034 56.401 56.287 0.248 0.000 1.130 32 K CB -0.099 32.528 32.500 0.212 0.000 1.386 32 K HN 0.525 nan 8.250 nan 0.000 0.280 33 K N 1.167 121.570 120.400 0.005 0.000 2.555 33 K HA 0.016 4.336 4.320 0.000 0.000 0.193 33 K C -0.091 176.398 176.600 -0.184 0.000 1.032 33 K CA 0.315 56.424 56.287 -0.295 0.000 1.004 33 K CB 0.295 32.458 32.500 -0.562 0.000 0.804 33 K HN 0.223 nan 8.250 nan 0.000 0.496 34 V N 1.779 121.654 119.914 -0.064 0.000 2.531 34 V HA 0.352 4.472 4.120 0.000 0.000 0.301 34 V C -0.059 176.024 176.094 -0.018 0.000 1.034 34 V CA -0.948 61.314 62.300 -0.063 0.000 0.865 34 V CB 2.286 34.057 31.823 -0.086 0.000 0.995 34 V HN 0.079 nan 8.190 nan 0.000 0.424 35 R N 3.108 123.587 120.500 -0.035 0.000 2.836 35 R HA 0.626 4.966 4.340 0.000 0.000 0.269 35 R C -0.328 176.026 176.300 0.091 0.000 1.010 35 R CA -0.652 55.470 56.100 0.038 0.000 0.930 35 R CB 2.921 33.255 30.300 0.056 0.000 1.218 35 R HN 0.813 nan 8.270 nan 0.000 0.473 36 R N 0.466 121.046 120.500 0.134 0.000 2.138 36 R HA 0.483 4.823 4.340 0.000 0.000 0.129 36 R C 0.582 177.016 176.300 0.224 0.000 1.410 36 R CA 0.063 56.214 56.100 0.085 0.000 1.523 36 R CB 0.307 30.531 30.300 -0.126 0.000 1.468 36 R HN 0.527 nan 8.270 nan 0.000 0.550 37 L N -2.172 119.131 121.223 0.132 0.000 4.413 37 L HA 0.037 4.377 4.340 0.000 0.000 0.460 37 L C 0.243 177.220 176.870 0.178 0.000 0.873 37 L CA -0.195 54.715 54.840 0.116 0.000 1.906 37 L CB 0.103 42.199 42.059 0.062 0.000 2.273 37 L HN 0.728 nan 8.230 nan 0.000 0.603 38 Y N 2.407 122.751 120.300 0.074 0.000 4.789 38 Y HA -0.508 4.042 4.550 0.000 0.000 0.207 38 Y C 1.750 177.675 175.900 0.043 0.000 1.001 38 Y CA 1.255 59.390 58.100 0.059 0.000 1.819 38 Y CB -0.955 37.541 38.460 0.060 0.000 1.609 38 Y HN 0.675 nan 8.280 nan 0.000 0.557 39 N N 0.530 119.354 118.700 0.207 0.000 2.132 39 N HA -0.188 4.552 4.740 0.000 0.000 0.191 39 N C 0.209 175.796 175.510 0.129 0.000 1.015 39 N CA 1.607 54.727 53.050 0.117 0.000 0.864 39 N CB 0.005 38.538 38.487 0.076 0.000 1.006 39 N HN 0.491 nan 8.380 nan 0.000 0.430 40 D N -1.206 119.298 120.400 0.174 0.000 2.104 40 D HA 0.131 4.771 4.640 0.000 0.000 0.144 40 D C -1.206 175.180 176.300 0.144 0.000 1.137 40 D CA -0.480 53.623 54.000 0.171 0.000 1.014 40 D CB 0.399 41.258 40.800 0.098 0.000 2.540 40 D HN 0.147 nan 8.370 nan 0.000 0.548 41 K N 0.429 120.927 120.400 0.164 0.000 2.365 41 K HA -0.079 4.241 4.320 0.000 0.000 0.354 41 K C -0.218 176.413 176.600 0.051 0.000 1.535 41 K CA 1.271 57.599 56.287 0.068 0.000 0.919 41 K CB -0.619 31.919 32.500 0.063 0.000 1.108 41 K HN 1.034 nan 8.250 nan 0.000 0.893 42 V N -1.935 118.001 119.914 0.036 0.000 6.310 42 V HA -0.169 3.951 4.120 0.000 0.000 0.365 42 V C -0.171 175.953 176.094 0.051 0.000 0.448 42 V CA 0.616 62.949 62.300 0.055 0.000 1.122 42 V CB -1.585 30.291 31.823 0.089 0.000 1.201 42 V HN 0.491 nan 8.190 nan 0.000 0.647 43 I N 2.293 122.877 120.570 0.023 0.000 2.471 43 I HA 0.599 4.769 4.170 0.000 0.000 0.286 43 I C 0.718 176.846 176.117 0.019 0.000 1.079 43 I CA 0.972 62.279 61.300 0.011 0.000 1.398 43 I CB 1.314 39.302 38.000 -0.019 0.000 1.403 43 I HN 0.679 nan 8.210 nan 0.000 0.530 44 A N 5.069 127.908 122.820 0.031 0.000 2.393 44 A HA 0.803 5.123 4.320 0.000 0.000 0.306 44 A C -0.060 177.481 177.584 -0.072 0.000 1.050 44 A CA -0.429 51.597 52.037 -0.018 0.000 0.724 44 A CB 1.400 20.398 19.000 -0.004 0.000 1.248 44 A HN 0.767 nan 8.150 nan 0.000 0.424 45 G N -0.202 108.552 108.800 -0.077 0.000 2.568 45 G HA2 0.757 4.717 3.960 0.000 0.000 0.293 45 G HA3 0.757 4.717 3.960 0.000 0.000 0.293 45 G C -0.777 174.101 174.900 -0.035 0.000 1.347 45 G CA -0.364 44.683 45.100 -0.088 0.000 1.039 45 G HN 1.707 nan 8.290 nan 0.000 0.523 46 F N -1.809 118.040 119.950 -0.167 0.000 2.615 46 F HA 0.736 5.263 4.527 0.000 0.000 0.312 46 F C -0.750 174.997 175.800 -0.089 0.000 1.119 46 F CA -1.708 56.199 58.000 -0.155 0.000 0.979 46 F CB 1.490 40.354 39.000 -0.227 0.000 1.266 46 F HN 0.778 nan 8.300 nan 0.000 0.444 47 A N 3.513 126.378 122.820 0.074 0.000 2.545 47 A HA 0.894 5.214 4.320 0.000 0.000 0.300 47 A C 0.086 177.733 177.584 0.106 0.000 1.252 47 A CA 0.066 52.071 52.037 -0.053 0.000 0.753 47 A CB 0.150 19.115 19.000 -0.057 0.000 1.144 47 A HN 2.501 nan 8.150 nan 0.000 0.457 48 G N 0.611 109.504 108.800 0.154 0.000 2.260 48 G HA2 0.484 4.444 3.960 0.000 0.000 0.250 48 G HA3 0.484 4.444 3.960 0.000 0.000 0.250 48 G C 0.385 175.464 174.900 0.299 0.000 1.340 48 G CA 0.067 45.274 45.100 0.179 0.000 1.056 48 G HN 1.837 nan 8.290 nan 0.000 0.471 49 G N -0.823 108.083 108.800 0.176 0.000 2.238 49 G HA2 0.427 4.387 3.960 0.000 0.000 0.234 49 G HA3 0.427 4.387 3.960 0.000 0.000 0.234 49 G C 1.118 176.094 174.900 0.126 0.000 1.181 49 G CA 1.440 46.618 45.100 0.130 0.000 0.871 49 G HN 1.640 nan 8.290 nan 0.000 0.490 50 T N 0.834 115.443 114.554 0.092 0.000 3.037 50 T HA 0.297 4.648 4.350 0.000 0.000 0.251 50 T C 2.367 176.972 174.700 -0.159 0.000 1.079 50 T CA 1.601 63.650 62.100 -0.086 0.000 1.067 50 T CB -0.122 68.835 68.868 0.148 0.000 0.948 50 T HN 0.690 nan 8.240 nan 0.000 0.496 51 A N 1.426 124.211 122.820 -0.058 0.000 1.835 51 A HA 0.127 4.447 4.320 0.000 0.000 0.213 51 A C 1.283 178.839 177.584 -0.047 0.000 1.210 51 A CA 1.003 53.017 52.037 -0.038 0.000 0.605 51 A CB -0.747 18.249 19.000 -0.008 0.000 0.860 51 A HN 0.457 nan 8.150 nan 0.000 0.447 52 D N 0.647 121.019 120.400 -0.045 0.000 2.817 52 D HA 0.478 5.118 4.640 0.000 0.000 0.226 52 D C 0.250 176.471 176.300 -0.132 0.000 1.080 52 D CA 0.988 54.948 54.000 -0.066 0.000 1.114 52 D CB -0.183 40.599 40.800 -0.030 0.000 1.159 52 D HN 0.533 nan 8.370 nan 0.000 0.449 53 A N -0.431 122.297 122.820 -0.155 0.000 3.865 53 A HA 0.588 4.908 4.320 0.000 0.000 0.284 53 A C 0.457 178.012 177.584 -0.047 0.000 1.105 53 A CA -0.359 51.537 52.037 -0.236 0.000 0.605 53 A CB -0.022 18.612 19.000 -0.610 0.000 1.594 53 A HN 0.093 nan 8.150 nan 0.000 0.741 54 F N -0.208 119.633 119.950 -0.181 0.000 2.570 54 F HA -0.423 4.104 4.527 0.000 0.000 0.686 54 F C 2.026 177.889 175.800 0.105 0.000 0.486 54 F CA 4.772 62.830 58.000 0.097 0.000 0.694 54 F CB -1.979 37.022 39.000 0.002 0.000 1.595 54 F HN 1.328 nan 8.300 nan 0.000 0.263 55 T N 0.395 114.744 114.554 -0.340 0.000 2.516 55 T HA -0.248 4.102 4.350 0.000 0.000 0.261 55 T C 1.522 176.043 174.700 -0.298 0.000 1.130 55 T CA 1.704 63.541 62.100 -0.440 0.000 1.193 55 T CB -1.096 67.653 68.868 -0.197 0.000 0.864 55 T HN 0.648 nan 8.240 nan 0.000 0.410 56 L N 1.509 122.604 121.223 -0.213 0.000 2.388 56 L HA 0.315 4.655 4.340 0.000 0.000 0.252 56 L C 0.335 177.202 176.870 -0.005 0.000 1.357 56 L CA -0.040 54.697 54.840 -0.171 0.000 1.214 56 L CB -0.627 41.212 42.059 -0.367 0.000 1.392 56 L HN 0.557 nan 8.230 nan 0.000 0.432 57 F N -0.434 119.411 119.950 -0.174 0.000 1.745 57 F HA 0.008 4.535 4.527 0.000 0.000 0.246 57 F C 1.289 177.040 175.800 -0.082 0.000 1.254 57 F CA -0.012 57.892 58.000 -0.160 0.000 1.282 57 F CB 0.108 39.009 39.000 -0.164 0.000 2.009 57 F HN 0.027 nan 8.300 nan 0.000 0.139 58 E N 2.262 122.062 120.200 -0.665 0.000 2.347 58 E HA -0.013 4.337 4.350 0.000 0.000 0.196 58 E C 2.153 178.545 176.600 -0.347 0.000 1.008 58 E CA 1.162 57.155 56.400 -0.678 0.000 0.852 58 E CB -0.440 28.877 29.700 -0.638 0.000 0.783 58 E HN 0.666 nan 8.360 nan 0.000 0.505 59 L N -0.750 120.323 121.223 -0.250 0.000 2.131 59 L HA -0.146 4.195 4.340 0.000 0.000 0.210 59 L C 2.102 178.931 176.870 -0.069 0.000 1.092 59 L CA 1.229 55.983 54.840 -0.142 0.000 0.759 59 L CB -0.271 41.727 42.059 -0.102 0.000 0.903 59 L HN -0.104 nan 8.230 nan 0.000 0.435 60 F N 0.809 120.633 119.950 -0.210 0.000 2.039 60 F HA -0.149 4.378 4.527 0.000 0.000 0.294 60 F C 2.514 178.224 175.800 -0.151 0.000 1.130 60 F CA 1.686 59.597 58.000 -0.149 0.000 1.189 60 F CB -0.469 38.468 39.000 -0.104 0.000 0.983 60 F HN 0.084 nan 8.300 nan 0.000 0.471 61 E N 0.534 120.729 120.200 -0.009 0.000 2.516 61 E HA -0.172 4.178 4.350 0.000 0.000 0.206 61 E C 1.575 178.148 176.600 -0.046 0.000 1.107 61 E CA 0.446 56.815 56.400 -0.053 0.000 0.903 61 E CB -0.046 29.564 29.700 -0.150 0.000 0.838 61 E HN 0.284 nan 8.360 nan 0.000 0.574 62 R N -0.883 119.584 120.500 -0.055 0.000 2.225 62 R HA 0.163 4.503 4.340 0.000 0.000 0.194 62 R C 1.972 178.264 176.300 -0.014 0.000 0.949 62 R CA 0.085 56.160 56.100 -0.040 0.000 1.088 62 R CB -0.273 29.992 30.300 -0.058 0.000 1.106 62 R HN 0.029 nan 8.270 nan 0.000 0.566 63 K N 0.808 121.183 120.400 -0.041 0.000 2.217 63 K HA 0.072 4.392 4.320 0.000 0.000 0.202 63 K C 1.075 177.707 176.600 0.053 0.000 1.051 63 K CA 0.556 56.853 56.287 0.016 0.000 0.952 63 K CB 0.036 32.424 32.500 -0.187 0.000 0.736 63 K HN -0.072 nan 8.250 nan 0.000 0.453 64 L N 1.471 122.695 121.223 0.003 0.000 2.737 64 L HA -0.062 4.278 4.340 0.000 0.000 0.246 64 L C 1.576 178.477 176.870 0.052 0.000 1.153 64 L CA 1.191 56.057 54.840 0.043 0.000 0.920 64 L CB -0.422 41.674 42.059 0.062 0.000 1.090 64 L HN 0.091 nan 8.230 nan 0.000 0.430 65 E N -1.592 118.637 120.200 0.048 0.000 2.280 65 E HA 0.112 4.462 4.350 0.000 0.000 0.197 65 E C 1.901 178.519 176.600 0.029 0.000 0.913 65 E CA 0.662 57.081 56.400 0.032 0.000 0.995 65 E CB -0.154 29.556 29.700 0.016 0.000 0.991 65 E HN 0.311 nan 8.360 nan 0.000 0.484 66 M N 0.774 120.395 119.600 0.036 0.000 2.101 66 M HA -0.070 4.410 4.480 0.000 0.000 0.259 66 M C 2.074 178.341 176.300 -0.054 0.000 1.083 66 M CA 1.581 56.862 55.300 -0.032 0.000 1.114 66 M CB -1.012 31.545 32.600 -0.072 0.000 1.281 66 M HN 0.090 nan 8.290 nan 0.000 0.422 67 H N 1.350 120.405 119.070 -0.025 0.000 2.557 67 H HA -0.052 4.504 4.556 0.000 0.000 0.287 67 H C -0.111 175.236 175.328 0.031 0.000 1.043 67 H CA 0.714 56.757 56.048 -0.009 0.000 1.226 67 H CB -1.324 28.413 29.762 -0.041 0.000 1.361 67 H HN 0.434 nan 8.280 nan 0.000 0.592 68 Q N -0.379 119.487 119.800 0.110 0.000 2.995 68 Q HA -0.291 4.049 4.340 0.000 0.000 0.067 68 Q C 1.097 177.147 176.000 0.084 0.000 1.578 68 Q CA 0.608 56.456 55.803 0.075 0.000 0.370 68 Q CB -1.151 27.610 28.738 0.038 0.000 0.611 68 Q HN 0.558 nan 8.270 nan 0.000 0.324 69 G N 1.890 110.734 108.800 0.074 0.000 2.708 69 G HA2 -0.422 3.538 3.960 0.000 0.000 0.229 69 G HA3 -0.422 3.538 3.960 0.000 0.000 0.229 69 G C 0.218 175.164 174.900 0.076 0.000 1.236 69 G CA 0.294 45.424 45.100 0.050 0.000 0.749 69 G HN 0.956 nan 8.290 nan 0.000 0.515 70 H N 3.135 122.224 119.070 0.032 0.000 4.163 70 H HA 0.184 4.740 4.556 0.000 0.000 0.214 70 H C 2.024 177.358 175.328 0.010 0.000 1.465 70 H CA 0.597 56.661 56.048 0.027 0.000 1.517 70 H CB -0.310 29.481 29.762 0.049 0.000 1.790 70 H HN 0.331 nan 8.280 nan 0.000 0.743 71 L N 3.311 124.637 121.223 0.172 0.000 2.021 71 L HA -0.249 4.091 4.340 0.000 0.000 0.215 71 L C 1.953 178.904 176.870 0.134 0.000 1.074 71 L CA 1.494 56.416 54.840 0.136 0.000 0.760 71 L CB -0.872 41.265 42.059 0.131 0.000 0.889 71 L HN 0.319 nan 8.230 nan 0.000 0.433 72 V N 0.273 120.330 119.914 0.238 0.000 2.215 72 V HA -0.286 3.834 4.120 0.000 0.000 0.249 72 V C 2.132 178.231 176.094 0.008 0.000 1.054 72 V CA 1.941 64.363 62.300 0.203 0.000 1.012 72 V CB -0.754 31.286 31.823 0.362 0.000 0.639 72 V HN 0.340 nan 8.190 nan 0.000 0.448 73 K N 0.118 120.385 120.400 -0.223 0.000 3.077 73 K HA 0.227 4.547 4.320 0.000 0.000 0.269 73 K C 0.854 177.253 176.600 -0.336 0.000 0.973 73 K CA 0.675 56.645 56.287 -0.529 0.000 1.162 73 K CB -0.128 31.671 32.500 -1.169 0.000 1.079 73 K HN 0.544 nan 8.250 nan 0.000 0.456 74 A N -0.617 122.033 122.820 -0.282 0.000 1.989 74 A HA 0.239 4.559 4.320 0.000 0.000 0.201 74 A C 1.969 179.274 177.584 -0.465 0.000 1.720 74 A CA 0.583 52.351 52.037 -0.447 0.000 0.956 74 A CB -0.459 18.372 19.000 -0.282 0.000 1.094 74 A HN 0.222 nan 8.150 nan 0.000 0.561 75 A N 0.239 122.875 122.820 -0.307 0.000 2.084 75 A HA 0.052 4.372 4.320 0.000 0.000 0.221 75 A C 2.024 179.506 177.584 -0.169 0.000 1.161 75 A CA 1.840 53.743 52.037 -0.223 0.000 0.653 75 A CB -0.959 18.039 19.000 -0.002 0.000 0.802 75 A HN 0.420 nan 8.150 nan 0.000 0.457 76 V N 1.482 121.286 119.914 -0.184 0.000 2.231 76 V HA -0.252 3.868 4.120 0.000 0.000 0.239 76 V C 2.561 178.570 176.094 -0.143 0.000 1.035 76 V CA 2.096 64.313 62.300 -0.138 0.000 0.989 76 V CB -0.885 30.851 31.823 -0.145 0.000 0.636 76 V HN 0.828 nan 8.190 nan 0.000 0.457 77 E N 0.194 120.278 120.200 -0.194 0.000 2.478 77 E HA -0.061 4.290 4.350 0.000 0.000 0.198 77 E C 1.778 178.265 176.600 -0.189 0.000 1.046 77 E CA 0.774 57.084 56.400 -0.151 0.000 0.870 77 E CB -0.253 29.386 29.700 -0.101 0.000 0.818 77 E HN 0.601 nan 8.360 nan 0.000 0.527 78 L N 0.467 121.519 121.223 -0.285 0.000 2.292 78 L HA 0.162 4.502 4.340 0.000 0.000 0.196 78 L C 2.448 179.216 176.870 -0.171 0.000 1.246 78 L CA 0.832 55.481 54.840 -0.319 0.000 0.864 78 L CB -0.778 40.903 42.059 -0.630 0.000 1.044 78 L HN 0.148 nan 8.230 nan 0.000 0.504 79 A N 0.417 123.142 122.820 -0.157 0.000 2.001 79 A HA -0.400 3.920 4.320 0.000 0.000 0.224 79 A C 2.190 179.846 177.584 0.119 0.000 1.203 79 A CA 2.741 54.824 52.037 0.076 0.000 0.667 79 A CB -0.948 18.126 19.000 0.122 0.000 0.823 79 A HN 0.537 nan 8.150 nan 0.000 0.473 80 K N 0.236 120.657 120.400 0.035 0.000 2.071 80 K HA -0.226 4.094 4.320 0.000 0.000 0.217 80 K C -0.209 176.451 176.600 0.100 0.000 1.054 80 K CA 1.848 58.162 56.287 0.046 0.000 0.937 80 K CB -0.563 31.935 32.500 -0.002 0.000 0.719 80 K HN 0.522 nan 8.250 nan 0.000 0.454 81 D N -0.374 120.074 120.400 0.079 0.000 2.551 81 D HA -0.144 4.496 4.640 0.000 0.000 0.248 81 D C 0.019 176.466 176.300 0.245 0.000 1.238 81 D CA 0.741 54.803 54.000 0.104 0.000 1.236 81 D CB -0.492 40.327 40.800 0.032 0.000 1.133 81 D HN 0.561 nan 8.370 nan 0.000 0.504 82 W N 1.243 122.544 121.300 0.000 0.000 0.506 82 W HA -0.012 4.648 4.660 0.000 0.000 0.132 82 W C 0.845 177.369 176.519 0.009 0.000 0.591 82 W CA -0.337 57.015 57.345 0.012 0.000 0.242 82 W CB 0.234 29.710 29.460 0.028 0.000 0.651 82 W HN 0.137 nan 8.180 nan 0.000 0.325 83 R N -0.063 120.504 120.500 0.111 0.000 4.019 83 R HA 0.220 4.560 4.340 0.000 0.000 0.140 83 R C 1.728 178.020 176.300 -0.014 0.000 1.486 83 R CA 2.075 58.134 56.100 -0.069 0.000 1.119 83 R CB -0.646 29.579 30.300 -0.125 0.000 1.357 83 R HN -0.166 nan 8.270 nan 0.000 0.449 84 T N 0.885 115.438 114.554 -0.003 0.000 3.252 84 T HA 0.118 4.468 4.350 0.000 0.000 0.250 84 T C -0.627 174.085 174.700 0.020 0.000 1.123 84 T CA 0.565 62.665 62.100 0.001 0.000 1.006 84 T CB -0.356 68.508 68.868 -0.006 0.000 0.992 84 T HN 0.348 nan 8.240 nan 0.000 0.547 85 D N 0.320 120.747 120.400 0.046 0.000 2.540 85 D HA 0.475 5.115 4.640 0.000 0.000 0.229 85 D C 1.165 177.500 176.300 0.057 0.000 1.258 85 D CA -0.657 53.373 54.000 0.050 0.000 1.158 85 D CB 0.538 41.374 40.800 0.060 0.000 1.178 85 D HN 0.391 nan 8.370 nan 0.000 0.541 86 R N -1.022 119.516 120.500 0.063 0.000 2.834 86 R HA 0.422 4.762 4.340 0.000 0.000 0.095 86 R C 1.003 177.343 176.300 0.067 0.000 0.743 86 R CA -0.344 55.791 56.100 0.059 0.000 0.563 86 R CB -0.354 29.967 30.300 0.035 0.000 0.484 86 R HN 0.443 nan 8.270 nan 0.000 0.336 87 M N 0.204 119.826 119.600 0.036 0.000 7.319 87 M HA -0.293 4.187 4.480 0.000 0.000 0.302 87 M C -0.567 175.748 176.300 0.024 0.000 0.480 87 M CA 1.728 57.037 55.300 0.016 0.000 1.311 87 M CB -1.696 30.900 32.600 -0.007 0.000 0.421 87 M HN 0.393 nan 8.290 nan 0.000 0.648 88 L N 2.634 123.861 121.223 0.006 0.000 2.282 88 L HA 0.576 4.916 4.340 0.000 0.000 0.288 88 L C -0.280 176.700 176.870 0.184 0.000 1.033 88 L CA -0.419 54.417 54.840 -0.006 0.000 0.807 88 L CB 1.496 43.441 42.059 -0.191 0.000 1.209 88 L HN 0.443 nan 8.230 nan 0.000 0.423 89 R N 3.651 124.333 120.500 0.304 0.000 2.584 89 R HA 0.397 4.737 4.340 0.000 0.000 0.276 89 R C -1.254 175.298 176.300 0.420 0.000 1.046 89 R CA -1.136 55.282 56.100 0.530 0.000 0.906 89 R CB 1.898 32.351 30.300 0.254 0.000 1.215 89 R HN 0.408 nan 8.270 nan 0.000 0.449 90 K N 2.534 123.195 120.400 0.435 0.000 4.278 90 K HA -0.174 4.146 4.320 0.000 0.000 0.306 90 K C -0.682 176.088 176.600 0.283 0.000 1.041 90 K CA 0.321 56.749 56.287 0.235 0.000 0.957 90 K CB -0.898 31.673 32.500 0.118 0.000 1.522 90 K HN 0.304 nan 8.250 nan 0.000 0.437 91 L N -0.063 121.426 121.223 0.443 0.000 3.010 91 L HA 0.581 4.921 4.340 0.000 0.000 0.223 91 L C -0.181 176.841 176.870 0.252 0.000 1.864 91 L CA 0.089 55.096 54.840 0.279 0.000 2.442 91 L CB 0.005 42.162 42.059 0.163 0.000 2.319 91 L HN 0.380 nan 8.230 nan 0.000 0.633 92 E N -0.049 120.290 120.200 0.232 0.000 2.933 92 E HA 0.562 4.912 4.350 0.000 0.000 0.372 92 E C -1.911 174.782 176.600 0.154 0.000 1.011 92 E CA 0.074 56.588 56.400 0.190 0.000 0.704 92 E CB 1.139 30.909 29.700 0.117 0.000 1.423 92 E HN 0.627 nan 8.360 nan 0.000 0.420 93 A N 3.800 126.734 122.820 0.190 0.000 2.566 93 A HA 0.678 4.998 4.320 0.000 0.000 0.297 93 A C -1.189 176.491 177.584 0.159 0.000 1.059 93 A CA -0.700 51.418 52.037 0.134 0.000 0.691 93 A CB 0.826 19.833 19.000 0.012 0.000 1.282 93 A HN 0.317 nan 8.150 nan 0.000 0.401 94 L N 1.735 123.035 121.223 0.128 0.000 2.637 94 L HA 0.438 4.778 4.340 0.000 0.000 0.241 94 L C -0.379 176.527 176.870 0.060 0.000 1.398 94 L CA -0.537 54.363 54.840 0.100 0.000 0.895 94 L CB 0.534 42.634 42.059 0.068 0.000 1.183 94 L HN 0.570 nan 8.230 nan 0.000 0.497 95 L N 2.542 123.785 121.223 0.034 0.000 2.597 95 L HA 0.268 4.608 4.340 0.000 0.000 0.271 95 L C 0.793 177.623 176.870 -0.066 0.000 1.157 95 L CA 0.510 55.325 54.840 -0.041 0.000 0.928 95 L CB 0.526 42.506 42.059 -0.132 0.000 1.216 95 L HN 0.567 nan 8.230 nan 0.000 0.481 96 A N 6.401 129.187 122.820 -0.056 0.000 2.478 96 A HA 0.579 4.899 4.320 0.000 0.000 0.327 96 A C -0.374 177.170 177.584 -0.066 0.000 1.431 96 A CA -0.632 51.377 52.037 -0.047 0.000 1.014 96 A CB -0.186 18.795 19.000 -0.032 0.000 1.143 96 A HN 0.540 nan 8.150 nan 0.000 0.532 97 V N 0.727 120.587 119.914 -0.092 0.000 2.644 97 V HA 0.770 4.890 4.120 0.000 0.000 0.295 97 V C 0.537 176.632 176.094 0.001 0.000 1.053 97 V CA -0.315 61.937 62.300 -0.080 0.000 0.987 97 V CB 1.148 32.858 31.823 -0.190 0.000 1.006 97 V HN 1.047 nan 8.190 nan 0.000 0.472 98 A N 1.953 124.787 122.820 0.022 0.000 2.375 98 A HA 0.620 4.940 4.320 0.000 0.000 0.295 98 A C -0.326 177.286 177.584 0.047 0.000 1.066 98 A CA -0.480 51.581 52.037 0.040 0.000 0.722 98 A CB 1.454 20.476 19.000 0.036 0.000 1.206 98 A HN 0.823 nan 8.150 nan 0.000 0.435 99 D N 0.896 121.322 120.400 0.043 0.000 2.231 99 D HA 0.139 4.779 4.640 0.000 0.000 0.287 99 D C 1.050 177.327 176.300 -0.038 0.000 1.160 99 D CA 0.873 54.882 54.000 0.016 0.000 1.089 99 D CB 0.650 41.458 40.800 0.014 0.000 1.158 99 D HN 0.692 nan 8.370 nan 0.000 0.494 100 E N -1.963 118.143 120.200 -0.156 0.000 2.676 100 E HA 0.178 4.528 4.350 0.000 0.000 0.225 100 E C 0.557 176.879 176.600 -0.464 0.000 0.944 100 E CA -0.024 56.099 56.400 -0.460 0.000 1.156 100 E CB 0.481 29.811 29.700 -0.617 0.000 1.117 100 E HN 0.113 nan 8.360 nan 0.000 0.523 101 T N 0.171 114.613 114.554 -0.187 0.000 2.969 101 T HA 0.554 4.904 4.350 0.000 0.000 0.250 101 T C 0.322 175.012 174.700 -0.016 0.000 1.021 101 T CA 0.470 62.507 62.100 -0.105 0.000 1.003 101 T CB 1.050 69.861 68.868 -0.095 0.000 1.040 101 T HN 0.376 nan 8.240 nan 0.000 0.492 102 A N 0.537 123.363 122.820 0.010 0.000 2.592 102 A HA 0.544 4.864 4.320 0.000 0.000 0.300 102 A C -1.213 176.400 177.584 0.049 0.000 0.994 102 A CA -0.862 51.199 52.037 0.040 0.000 0.707 102 A CB 0.341 19.364 19.000 0.037 0.000 1.273 102 A HN 0.024 nan 8.150 nan 0.000 0.413 103 S N 1.505 117.235 115.700 0.050 0.000 2.410 103 S HA 0.595 5.065 4.470 0.000 0.000 0.304 103 S C -0.139 174.487 174.600 0.044 0.000 1.095 103 S CA -0.334 57.893 58.200 0.046 0.000 1.089 103 S CB 0.032 63.255 63.200 0.039 0.000 0.968 103 S HN 0.524 nan 8.310 nan 0.000 0.480 104 L N 3.244 124.499 121.223 0.054 0.000 2.492 104 L HA 0.710 5.050 4.340 0.000 0.000 0.263 104 L C 0.235 177.135 176.870 0.049 0.000 1.062 104 L CA -0.507 54.369 54.840 0.061 0.000 0.817 104 L CB 0.316 42.431 42.059 0.093 0.000 1.441 104 L HN 0.549 nan 8.230 nan 0.000 0.493 105 I N -0.524 120.082 120.570 0.059 0.000 3.279 105 I HA 0.458 4.628 4.170 0.000 0.000 0.315 105 I C -1.582 174.586 176.117 0.085 0.000 1.225 105 I CA -0.599 60.733 61.300 0.052 0.000 0.947 105 I CB 2.654 40.675 38.000 0.036 0.000 1.293 105 I HN 0.215 nan 8.210 nan 0.000 0.468 106 I N 0.756 121.384 120.570 0.098 0.000 2.586 106 I HA 0.071 4.241 4.170 0.000 0.000 0.281 106 I C 0.711 176.920 176.117 0.153 0.000 1.145 106 I CA -0.240 61.148 61.300 0.148 0.000 1.073 106 I CB 1.774 39.912 38.000 0.231 0.000 1.238 106 I HN 0.646 nan 8.210 nan 0.000 0.461 107 T N 1.171 115.784 114.554 0.099 0.000 3.438 107 T HA 0.097 4.447 4.350 0.000 0.000 0.263 107 T C 1.260 176.032 174.700 0.120 0.000 1.199 107 T CA 0.531 62.678 62.100 0.077 0.000 1.019 107 T CB -0.855 68.024 68.868 0.019 0.000 0.942 107 T HN 1.372 nan 8.240 nan 0.000 0.562 108 G N 1.188 110.161 108.800 0.288 0.000 2.225 108 G HA2 -0.260 3.700 3.960 0.000 0.000 0.264 108 G HA3 -0.260 3.700 3.960 0.000 0.000 0.264 108 G C 0.050 174.744 174.900 -0.343 0.000 1.060 108 G CA 0.058 45.557 45.100 0.665 0.000 0.833 108 G HN 0.690 nan 8.290 nan 0.000 0.498 109 N N -0.592 117.825 118.700 -0.471 0.000 2.545 109 N HA 0.414 5.154 4.740 0.000 0.000 0.283 109 N C 1.322 176.633 175.510 -0.332 0.000 1.596 109 N CA 0.154 52.780 53.050 -0.706 0.000 0.862 109 N CB 0.628 38.898 38.487 -0.361 0.000 1.422 109 N HN 1.160 nan 8.380 nan 0.000 0.489 110 G N 0.812 109.574 108.800 -0.063 0.000 2.212 110 G HA2 -0.315 3.645 3.960 0.000 0.000 0.267 110 G HA3 -0.315 3.645 3.960 0.000 0.000 0.267 110 G C 0.027 174.976 174.900 0.082 0.000 1.002 110 G CA 0.708 45.897 45.100 0.148 0.000 0.729 110 G HN 0.494 nan 8.290 nan 0.000 0.517 111 D N -0.566 119.872 120.400 0.064 0.000 2.414 111 D HA 0.571 5.211 4.640 0.000 0.000 0.259 111 D C 0.491 176.842 176.300 0.085 0.000 1.269 111 D CA 0.913 54.940 54.000 0.045 0.000 1.028 111 D CB 1.517 42.328 40.800 0.017 0.000 1.093 111 D HN 0.814 nan 8.370 nan 0.000 0.545 112 V N -1.424 118.527 119.914 0.061 0.000 2.851 112 V HA 0.409 4.529 4.120 0.000 0.000 0.290 112 V C -0.814 175.308 176.094 0.047 0.000 1.330 112 V CA -1.003 61.339 62.300 0.069 0.000 0.944 112 V CB 1.212 33.075 31.823 0.067 0.000 1.090 112 V HN 0.257 nan 8.190 nan 0.000 0.436 113 V N 3.702 123.645 119.914 0.047 0.000 2.531 113 V HA 0.566 4.686 4.120 0.000 0.000 0.301 113 V C -0.536 175.577 176.094 0.033 0.000 1.034 113 V CA -0.348 61.971 62.300 0.032 0.000 0.865 113 V CB 1.996 33.833 31.823 0.024 0.000 0.995 113 V HN 0.944 nan 8.190 nan 0.000 0.424 114 Q N 4.455 124.271 119.800 0.027 0.000 2.431 114 Q HA 0.386 4.727 4.340 0.000 0.000 0.249 114 Q C -2.522 173.490 176.000 0.020 0.000 1.025 114 Q CA -1.761 54.059 55.803 0.028 0.000 0.835 114 Q CB 1.860 30.616 28.738 0.029 0.000 1.207 114 Q HN 0.511 nan 8.270 nan 0.000 0.490 115 P HA -0.079 nan 4.420 nan 0.000 0.261 115 P C 0.563 177.869 177.300 0.011 0.000 1.173 115 P CA 0.339 63.446 63.100 0.011 0.000 0.760 115 P CB 0.554 32.259 31.700 0.009 0.000 0.783 116 E N 2.530 122.734 120.200 0.007 0.000 2.401 116 E HA -0.271 4.079 4.350 0.000 0.000 0.204 116 E C 0.410 177.016 176.600 0.009 0.000 1.036 116 E CA 1.136 57.541 56.400 0.007 0.000 0.856 116 E CB -0.030 29.672 29.700 0.004 0.000 0.770 116 E HN 0.354 nan 8.360 nan 0.000 0.527 117 N N -0.299 118.407 118.700 0.009 0.000 2.193 117 N HA 0.003 4.743 4.740 0.000 0.000 0.236 117 N C -0.992 174.527 175.510 0.015 0.000 1.347 117 N CA 0.267 53.324 53.050 0.011 0.000 0.812 117 N CB 1.021 39.512 38.487 0.007 0.000 1.297 117 N HN -0.009 nan 8.380 nan 0.000 0.499 118 D N 0.602 121.012 120.400 0.018 0.000 2.981 118 D HA -0.180 4.460 4.640 0.000 0.000 0.223 118 D C -0.561 175.749 176.300 0.017 0.000 1.151 118 D CA 0.533 54.547 54.000 0.023 0.000 0.827 118 D CB -1.077 39.743 40.800 0.034 0.000 1.101 118 D HN 0.267 nan 8.370 nan 0.000 0.426 119 L N 0.784 122.013 121.223 0.010 0.000 2.276 119 L HA 0.504 4.844 4.340 0.000 0.000 0.286 119 L C -0.342 176.527 176.870 -0.002 0.000 1.024 119 L CA -0.454 54.388 54.840 0.003 0.000 0.826 119 L CB 0.828 42.887 42.059 -0.000 0.000 1.211 119 L HN 0.044 nan 8.230 nan 0.000 0.422 120 I N 5.193 125.760 120.570 -0.005 0.000 2.385 120 I HA 0.662 4.832 4.170 0.000 0.000 0.294 120 I C 0.081 176.185 176.117 -0.020 0.000 0.988 120 I CA -0.553 60.741 61.300 -0.010 0.000 1.265 120 I CB 1.694 39.688 38.000 -0.009 0.000 1.388 120 I HN 0.802 nan 8.210 nan 0.000 0.480 121 A N 8.394 131.199 122.820 -0.024 0.000 2.872 121 A HA 0.551 4.871 4.320 0.000 0.000 0.305 121 A C -0.747 176.812 177.584 -0.042 0.000 1.171 121 A CA -0.426 51.591 52.037 -0.034 0.000 0.782 121 A CB 0.307 19.287 19.000 -0.033 0.000 1.329 121 A HN 0.534 nan 8.150 nan 0.000 0.432 122 I N -0.990 119.555 120.570 -0.041 0.000 2.603 122 I HA 1.001 5.171 4.170 0.000 0.000 0.300 122 I C 0.196 176.284 176.117 -0.048 0.000 1.017 122 I CA -0.449 60.825 61.300 -0.042 0.000 1.098 122 I CB 0.917 38.902 38.000 -0.025 0.000 1.279 122 I HN 1.335 nan 8.210 nan 0.000 0.437 123 G N 3.317 112.088 108.800 -0.049 0.000 2.326 123 G HA2 0.063 4.023 3.960 0.000 0.000 0.413 123 G HA3 0.063 4.023 3.960 0.000 0.000 0.413 123 G C -0.008 174.870 174.900 -0.036 0.000 1.444 123 G CA -0.175 44.900 45.100 -0.043 0.000 1.002 123 G HN 1.138 nan 8.290 nan 0.000 0.649 124 S N -1.071 114.621 115.700 -0.012 0.000 2.723 124 S HA 0.340 4.810 4.470 0.000 0.000 0.231 124 S C 1.564 176.237 174.600 0.121 0.000 0.967 124 S CA 1.435 59.645 58.200 0.017 0.000 0.958 124 S CB 0.204 63.408 63.200 0.007 0.000 0.778 124 S HN 2.109 nan 8.310 nan 0.000 0.537 125 G N -0.471 108.380 108.800 0.084 0.000 4.000 125 G HA2 0.461 4.421 3.960 0.000 0.000 0.260 125 G HA3 0.461 4.421 3.960 0.000 0.000 0.260 125 G C 0.905 175.828 174.900 0.039 0.000 1.047 125 G CA 0.158 45.387 45.100 0.215 0.000 0.860 125 G HN 0.463 nan 8.290 nan 0.000 0.464 126 G N 2.260 111.020 108.800 -0.067 0.000 2.553 126 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 126 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 126 G C 0.050 174.869 174.900 -0.135 0.000 1.195 126 G CA 1.681 46.727 45.100 -0.089 0.000 0.779 126 G HN 0.394 nan 8.290 nan 0.000 0.577 127 P HA -0.171 nan 4.420 nan 0.000 0.208 127 P C 1.360 178.567 177.300 -0.154 0.000 1.189 127 P CA 1.575 64.501 63.100 -0.291 0.000 0.931 127 P CB -0.285 31.099 31.700 -0.527 0.000 0.783 128 Y N 0.130 120.428 120.300 -0.002 0.000 1.967 128 Y HA -0.336 4.214 4.550 0.000 0.000 0.255 128 Y C 2.635 178.529 175.900 -0.009 0.000 1.197 128 Y CA 1.200 59.298 58.100 -0.003 0.000 1.088 128 Y CB -2.177 36.283 38.460 0.000 0.000 0.917 128 Y HN -0.055 nan 8.280 nan 0.000 0.497 129 A N -0.161 122.749 122.820 0.150 0.000 1.870 129 A HA -0.409 3.911 4.320 0.000 0.000 0.219 129 A C 2.201 179.803 177.584 0.030 0.000 1.224 129 A CA 2.742 54.816 52.037 0.060 0.000 0.650 129 A CB -1.351 17.662 19.000 0.023 0.000 0.836 129 A HN 0.567 nan 8.150 nan 0.000 0.454 130 Q N -0.701 119.103 119.800 0.007 0.000 1.867 130 Q HA -0.220 4.121 4.340 0.000 0.000 0.243 130 Q C 2.072 178.079 176.000 0.011 0.000 1.036 130 Q CA 3.335 59.135 55.803 -0.004 0.000 0.889 130 Q CB -0.937 27.787 28.738 -0.023 0.000 0.983 130 Q HN 0.760 nan 8.270 nan 0.000 0.418 131 A N 0.265 123.097 122.820 0.020 0.000 1.916 131 A HA -0.353 3.967 4.320 0.000 0.000 0.224 131 A C 2.364 179.967 177.584 0.030 0.000 1.366 131 A CA 3.719 55.775 52.037 0.031 0.000 0.692 131 A CB -1.886 17.148 19.000 0.058 0.000 0.841 131 A HN 0.844 nan 8.150 nan 0.000 0.480 132 A N -0.954 121.889 122.820 0.039 0.000 1.858 132 A HA 0.143 4.463 4.320 0.000 0.000 0.216 132 A C 2.620 180.212 177.584 0.013 0.000 1.190 132 A CA 2.761 54.814 52.037 0.026 0.000 0.617 132 A CB -1.317 17.701 19.000 0.029 0.000 0.827 132 A HN 1.475 nan 8.150 nan 0.000 0.443 133 A N -0.134 122.691 122.820 0.008 0.000 1.859 133 A HA -0.259 4.061 4.320 0.000 0.000 0.217 133 A C 2.278 179.862 177.584 -0.000 0.000 1.198 133 A CA 2.275 54.311 52.037 -0.001 0.000 0.629 133 A CB -0.682 18.315 19.000 -0.006 0.000 0.830 133 A HN 0.598 nan 8.150 nan 0.000 0.446 134 R N -0.365 120.137 120.500 0.002 0.000 2.096 134 R HA -0.163 4.178 4.340 0.000 0.000 0.240 134 R C 2.249 178.552 176.300 0.003 0.000 1.139 134 R CA 1.820 57.921 56.100 0.002 0.000 0.952 134 R CB -0.529 29.773 30.300 0.003 0.000 0.854 134 R HN 0.443 nan 8.270 nan 0.000 0.436 135 A N 0.812 123.636 122.820 0.007 0.000 1.978 135 A HA -0.122 4.198 4.320 0.000 0.000 0.220 135 A C 2.154 179.740 177.584 0.004 0.000 1.170 135 A CA 1.281 53.322 52.037 0.007 0.000 0.636 135 A CB -0.348 18.658 19.000 0.010 0.000 0.810 135 A HN 0.380 nan 8.150 nan 0.000 0.448 136 L N -1.413 119.811 121.223 0.002 0.000 2.130 136 L HA 0.069 4.409 4.340 0.000 0.000 0.200 136 L C 2.197 179.066 176.870 -0.002 0.000 1.075 136 L CA 0.494 55.333 54.840 -0.001 0.000 0.768 136 L CB -0.514 41.543 42.059 -0.003 0.000 0.933 136 L HN 0.324 nan 8.230 nan 0.000 0.451 137 L N 0.948 122.169 121.223 -0.003 0.000 2.661 137 L HA -0.189 4.152 4.340 0.000 0.000 0.236 137 L C 1.025 177.894 176.870 -0.002 0.000 1.176 137 L CA 1.150 55.988 54.840 -0.003 0.000 0.836 137 L CB -0.219 41.838 42.059 -0.003 0.000 0.960 137 L HN 0.518 nan 8.230 nan 0.000 0.455 138 E N -3.907 116.292 120.200 -0.001 0.000 2.933 138 E HA 0.100 4.450 4.350 0.000 0.000 0.175 138 E C -0.021 176.579 176.600 -0.000 0.000 0.932 138 E CA -0.142 56.257 56.400 -0.001 0.000 1.340 138 E CB 0.088 29.788 29.700 -0.000 0.000 1.025 138 E HN 0.098 nan 8.360 nan 0.000 0.461 139 N N 0.107 118.807 118.700 -0.001 0.000 2.073 139 N HA 0.112 4.852 4.740 0.000 0.000 0.227 139 N C -1.146 174.364 175.510 -0.001 0.000 1.367 139 N CA 0.439 53.489 53.050 -0.000 0.000 0.775 139 N CB 1.952 40.440 38.487 0.001 0.000 1.234 139 N HN 0.199 nan 8.380 nan 0.000 0.512 140 T N -1.843 112.710 114.554 -0.002 0.000 2.648 140 T HA 0.376 4.726 4.350 0.000 0.000 0.304 140 T C -0.691 174.007 174.700 -0.003 0.000 1.312 140 T CA -0.299 61.799 62.100 -0.002 0.000 1.023 140 T CB 0.932 69.798 68.868 -0.002 0.000 1.612 140 T HN -0.223 nan 8.240 nan 0.000 0.487 141 E N 0.134 120.332 120.200 -0.004 0.000 3.592 141 E HA 0.596 4.946 4.350 0.000 0.000 0.326 141 E C -0.028 176.570 176.600 -0.004 0.000 0.745 141 E CA -0.158 56.240 56.400 -0.004 0.000 1.407 141 E CB -0.673 29.025 29.700 -0.004 0.000 2.564 141 E HN 0.749 nan 8.360 nan 0.000 0.527 142 L N 0.982 122.203 121.223 -0.003 0.000 0.609 142 L HA -0.189 4.151 4.340 0.000 0.000 0.356 142 L C 0.429 177.298 176.870 -0.001 0.000 1.005 142 L CA 0.105 54.942 54.840 -0.005 0.000 1.222 142 L CB -0.990 41.064 42.059 -0.008 0.000 0.046 142 L HN 0.533 nan 8.230 nan 0.000 0.101 143 S N 1.446 117.146 115.700 0.001 0.000 2.646 143 S HA 0.736 5.206 4.470 0.000 0.000 0.273 143 S C 1.136 175.739 174.600 0.005 0.000 1.168 143 S CA -0.119 58.089 58.200 0.014 0.000 1.013 143 S CB 1.586 64.803 63.200 0.029 0.000 1.098 143 S HN 0.997 nan 8.310 nan 0.000 0.544 144 A N 0.471 123.305 122.820 0.023 0.000 1.933 144 A HA -0.045 4.275 4.320 0.000 0.000 0.218 144 A C 2.324 179.898 177.584 -0.016 0.000 1.175 144 A CA 1.487 53.530 52.037 0.010 0.000 0.628 144 A CB -0.934 18.087 19.000 0.035 0.000 0.814 144 A HN 0.862 nan 8.150 nan 0.000 0.444 145 R N -0.299 120.184 120.500 -0.027 0.000 2.082 145 R HA -0.202 4.139 4.340 0.000 0.000 0.228 145 R C 2.185 178.447 176.300 -0.063 0.000 1.140 145 R CA 1.998 58.064 56.100 -0.057 0.000 0.920 145 R CB -0.448 29.808 30.300 -0.072 0.000 0.828 145 R HN 0.515 nan 8.270 nan 0.000 0.430 146 E N 0.726 120.896 120.200 -0.050 0.000 2.037 146 E HA -0.243 4.107 4.350 0.000 0.000 0.214 146 E C 1.933 178.503 176.600 -0.049 0.000 1.041 146 E CA 2.424 58.795 56.400 -0.047 0.000 0.872 146 E CB -0.517 29.165 29.700 -0.030 0.000 0.785 146 E HN 0.450 nan 8.360 nan 0.000 0.476 147 I N 0.273 120.822 120.570 -0.034 0.000 2.229 147 I HA -0.384 3.786 4.170 0.000 0.000 0.250 147 I C 2.327 178.419 176.117 -0.042 0.000 1.096 147 I CA 1.302 62.584 61.300 -0.030 0.000 1.358 147 I CB -0.485 37.504 38.000 -0.018 0.000 1.047 147 I HN 0.287 nan 8.210 nan 0.000 0.422 148 A N 0.061 122.849 122.820 -0.054 0.000 1.854 148 A HA -0.231 4.089 4.320 0.000 0.000 0.214 148 A C 2.307 179.825 177.584 -0.111 0.000 1.192 148 A CA 1.652 53.647 52.037 -0.070 0.000 0.611 148 A CB -0.600 18.358 19.000 -0.070 0.000 0.832 148 A HN 0.432 nan 8.150 nan 0.000 0.442 149 E N -0.310 119.804 120.200 -0.143 0.000 2.150 149 E HA -0.157 4.193 4.350 0.000 0.000 0.193 149 E C 1.901 178.392 176.600 -0.182 0.000 0.985 149 E CA 1.070 57.328 56.400 -0.236 0.000 0.814 149 E CB -0.035 29.523 29.700 -0.237 0.000 0.752 149 E HN 0.557 nan 8.360 nan 0.000 0.466 150 K N -0.450 119.892 120.400 -0.097 0.000 2.217 150 K HA -0.028 4.292 4.320 0.000 0.000 0.202 150 K C 1.920 178.501 176.600 -0.032 0.000 1.051 150 K CA 0.759 57.017 56.287 -0.049 0.000 0.952 150 K CB 0.127 32.610 32.500 -0.028 0.000 0.736 150 K HN 0.058 nan 8.250 nan 0.000 0.453 151 A N 1.238 124.032 122.820 -0.043 0.000 1.930 151 A HA -0.044 4.276 4.320 0.000 0.000 0.215 151 A C 1.988 179.559 177.584 -0.022 0.000 1.176 151 A CA 0.613 52.637 52.037 -0.021 0.000 0.632 151 A CB -0.405 18.584 19.000 -0.019 0.000 0.819 151 A HN 0.215 nan 8.150 nan 0.000 0.445 152 L N -0.500 120.685 121.223 -0.063 0.000 2.083 152 L HA -0.212 4.128 4.340 0.000 0.000 0.209 152 L C 2.023 178.883 176.870 -0.017 0.000 1.083 152 L CA 2.177 56.982 54.840 -0.058 0.000 0.752 152 L CB -0.330 41.651 42.059 -0.130 0.000 0.899 152 L HN 0.402 nan 8.230 nan 0.000 0.433 153 D N -0.253 120.150 120.400 0.005 0.000 2.144 153 D HA -0.176 4.464 4.640 0.000 0.000 0.200 153 D C 2.158 178.508 176.300 0.083 0.000 0.978 153 D CA 1.081 55.155 54.000 0.122 0.000 0.833 153 D CB 0.067 40.974 40.800 0.178 0.000 0.961 153 D HN 0.339 nan 8.370 nan 0.000 0.470 154 I N 0.179 120.775 120.570 0.044 0.000 2.353 154 I HA -0.181 3.989 4.170 0.000 0.000 0.248 154 I C 2.384 178.508 176.117 0.012 0.000 1.119 154 I CA 0.695 62.017 61.300 0.036 0.000 1.417 154 I CB -0.271 37.747 38.000 0.029 0.000 1.078 154 I HN -0.002 nan 8.210 nan 0.000 0.421 155 A N 1.360 124.190 122.820 0.016 0.000 1.851 155 A HA -0.161 4.159 4.320 0.000 0.000 0.216 155 A C 2.482 180.042 177.584 -0.040 0.000 1.195 155 A CA 2.039 54.098 52.037 0.037 0.000 0.622 155 A CB -1.609 17.428 19.000 0.061 0.000 0.831 155 A HN 0.430 nan 8.150 nan 0.000 0.444 156 G N -0.687 108.036 108.800 -0.129 0.000 2.475 156 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 156 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 156 G C 1.130 175.943 174.900 -0.145 0.000 1.125 156 G CA 1.533 46.465 45.100 -0.279 0.000 0.755 156 G HN 0.544 nan 8.290 nan 0.000 0.565 157 D N -0.239 120.145 120.400 -0.027 0.000 2.183 157 D HA 0.014 4.654 4.640 0.000 0.000 0.203 157 D C 2.502 178.774 176.300 -0.047 0.000 0.969 157 D CA 0.576 54.610 54.000 0.056 0.000 0.842 157 D CB 0.048 40.900 40.800 0.088 0.000 0.957 157 D HN 0.459 nan 8.370 nan 0.000 0.484 158 I N -0.798 119.686 120.570 -0.143 0.000 2.810 158 I HA 0.049 4.219 4.170 0.000 0.000 0.262 158 I C 0.928 176.864 176.117 -0.302 0.000 1.131 158 I CA -0.099 61.032 61.300 -0.282 0.000 1.453 158 I CB 0.065 37.756 38.000 -0.515 0.000 1.161 158 I HN 0.021 nan 8.210 nan 0.000 0.444 159 C N 4.151 123.311 119.300 -0.233 0.000 2.566 159 C HA 0.248 4.708 4.460 0.000 0.000 0.393 159 C C 1.973 176.949 174.990 -0.025 0.000 1.309 159 C CA -0.803 58.190 59.018 -0.041 0.000 1.801 159 C CB -0.693 27.142 27.740 0.158 0.000 2.493 159 C HN 0.499 nan 8.230 nan 0.000 0.575 160 I N 2.274 122.810 120.570 -0.057 0.000 3.564 160 I HA 0.115 4.285 4.170 0.000 0.000 0.294 160 I C 0.555 176.498 176.117 -0.290 0.000 1.289 160 I CA 0.885 62.070 61.300 -0.191 0.000 1.325 160 I CB -0.454 37.368 38.000 -0.297 0.000 1.039 160 I HN 0.707 nan 8.210 nan 0.000 0.474 161 Y N 1.393 121.703 120.300 0.017 0.000 2.485 161 Y HA 0.328 4.878 4.550 0.000 0.000 0.260 161 Y C 0.431 176.333 175.900 0.003 0.000 1.173 161 Y CA -0.193 57.917 58.100 0.017 0.000 1.252 161 Y CB 0.468 38.945 38.460 0.028 0.000 1.123 161 Y HN 0.061 nan 8.280 nan 0.000 0.524 162 T N 0.874 115.477 114.554 0.081 0.000 2.893 162 T HA 0.290 4.641 4.350 0.000 0.000 0.293 162 T C -0.447 174.221 174.700 -0.054 0.000 1.027 162 T CA -0.995 61.116 62.100 0.018 0.000 0.988 162 T CB 1.792 70.666 68.868 0.011 0.000 1.043 162 T HN 0.381 nan 8.240 nan 0.000 0.461 163 N N 0.528 119.182 118.700 -0.076 0.000 3.184 163 N HA 0.394 5.134 4.740 0.000 0.000 0.353 163 N C -0.211 175.120 175.510 -0.298 0.000 1.441 163 N CA -0.806 52.188 53.050 -0.093 0.000 0.723 163 N CB 1.019 39.529 38.487 0.038 0.000 1.547 163 N HN 0.496 nan 8.380 nan 0.000 0.624 164 H N -1.623 117.388 119.070 -0.099 0.000 2.652 164 H HA 0.262 4.818 4.556 0.000 0.000 0.274 164 H C -0.866 174.069 175.328 -0.656 0.000 1.021 164 H CA -0.572 55.278 56.048 -0.330 0.000 1.187 164 H CB -0.042 29.596 29.762 -0.206 0.000 1.505 164 H HN 0.377 nan 8.280 nan 0.000 0.530 165 F N 3.615 123.390 119.950 -0.292 0.000 2.543 165 F HA 0.142 4.669 4.527 0.000 0.000 0.375 165 F C 0.006 175.643 175.800 -0.272 0.000 1.075 165 F CA -0.411 57.442 58.000 -0.246 0.000 1.225 165 F CB 0.195 39.134 39.000 -0.101 0.000 1.099 165 F HN 0.146 nan 8.300 nan 0.000 0.561 166 H N 3.301 121.912 119.070 -0.765 0.000 2.676 166 H HA 0.607 5.163 4.556 0.000 0.000 0.352 166 H C -0.577 174.216 175.328 -0.892 0.000 1.193 166 H CA -1.041 54.618 56.048 -0.648 0.000 1.243 166 H CB 1.821 31.403 29.762 -0.301 0.000 1.751 166 H HN 0.523 nan 8.280 nan 0.000 0.567 167 T N 2.054 116.401 114.554 -0.345 0.000 3.295 167 T HA 0.471 4.821 4.350 0.000 0.000 0.331 167 T C -0.514 174.103 174.700 -0.139 0.000 1.142 167 T CA -0.627 61.323 62.100 -0.250 0.000 1.078 167 T CB 0.779 69.528 68.868 -0.197 0.000 1.150 167 T HN 0.462 nan 8.240 nan 0.000 0.465 168 I N 0.889 121.399 120.570 -0.099 0.000 2.644 168 I HA 0.576 4.746 4.170 0.000 0.000 0.291 168 I C -0.834 175.244 176.117 -0.066 0.000 1.180 168 I CA -1.084 60.165 61.300 -0.085 0.000 1.040 168 I CB 2.401 40.343 38.000 -0.097 0.000 1.255 168 I HN 0.300 nan 8.210 nan 0.000 0.422 169 E N 4.562 124.720 120.200 -0.069 0.000 2.183 169 E HA 0.593 4.943 4.350 0.000 0.000 0.271 169 E C -0.921 175.635 176.600 -0.074 0.000 0.919 169 E CA -0.498 55.852 56.400 -0.084 0.000 0.781 169 E CB 2.885 32.516 29.700 -0.116 0.000 1.140 169 E HN 0.617 nan 8.360 nan 0.000 0.402 170 E N 0.870 121.028 120.200 -0.070 0.000 2.412 170 E HA 0.632 4.983 4.350 0.000 0.000 0.255 170 E C -0.486 176.103 176.600 -0.018 0.000 0.933 170 E CA -0.621 55.752 56.400 -0.045 0.000 0.823 170 E CB 1.161 30.817 29.700 -0.073 0.000 1.352 170 E HN 0.265 nan 8.360 nan 0.000 0.406 171 L N -3.363 117.879 121.223 0.032 0.000 2.834 171 L HA 0.783 5.123 4.340 0.000 0.000 0.277 171 L C -1.117 175.863 176.870 0.184 0.000 0.944 171 L CA -0.859 54.046 54.840 0.109 0.000 1.065 171 L CB 0.435 42.581 42.059 0.146 0.000 1.623 171 L HN 0.365 nan 8.230 nan 0.000 0.347 172 S N -1.062 114.799 115.700 0.268 0.000 2.542 172 S HA 0.834 5.305 4.470 0.000 0.000 0.276 172 S C -1.771 173.012 174.600 0.306 0.000 1.148 172 S CA -0.350 58.040 58.200 0.316 0.000 0.886 172 S CB 1.640 64.998 63.200 0.263 0.000 1.109 172 S HN 1.286 nan 8.310 nan 0.000 0.458 173 Y N 0.000 120.335 120.300 0.059 0.000 2.660 173 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 173 Y CA 0.000 58.109 58.100 0.016 0.000 1.940 173 Y CB 0.000 38.470 38.460 0.017 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758