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 2of9_1_A DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN NLGSIMTIRA VNSRGEFTGT YLTAVAANPG NITLSPLLGI DATA SEQUENCE QHKRASQPTF GFTVHWNFSE STTVFTGQcF IDRNGKEVLK TMWLLRSSVN DATA SEQUENCE DISYDWKATR VGYNNFTRLS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.626 176.600 0.044 0.000 0.988 3 K CA 0.000 56.310 56.287 0.039 0.000 0.838 3 K CB 0.000 32.519 32.500 0.031 0.000 1.064 4 c N 2.528 121.157 118.600 0.047 0.000 2.239 4 c HA 0.583 5.153 4.570 0.000 0.000 0.325 4 c C -0.025 174.082 174.090 0.028 0.000 1.231 4 c CA -0.218 56.145 56.329 0.057 0.000 1.652 4 c CB 0.037 42.579 42.510 0.053 0.000 2.284 4 c HN 0.554 nan 8.230 nan 0.000 0.499 5 S N 3.191 118.907 115.700 0.028 0.000 2.451 5 S HA 0.470 4.941 4.470 0.000 0.000 0.301 5 S C 0.673 175.261 174.600 -0.019 0.000 1.116 5 S CA -0.646 57.542 58.200 -0.019 0.000 1.093 5 S CB 0.640 63.831 63.200 -0.016 0.000 1.017 5 S HN 0.573 nan 8.310 nan 0.000 0.482 6 L N 4.073 125.176 121.223 -0.200 0.000 2.376 6 L HA 0.077 4.417 4.340 0.000 0.000 0.219 6 L C 1.615 178.443 176.870 -0.070 0.000 1.133 6 L CA 0.910 55.566 54.840 -0.306 0.000 0.816 6 L CB -1.405 40.075 42.059 -0.966 0.000 0.933 6 L HN 0.900 nan 8.230 nan 0.000 0.449 7 T N -1.087 113.402 114.554 -0.108 0.000 2.849 7 T HA 0.413 4.763 4.350 0.000 0.000 0.289 7 T C 0.615 175.295 174.700 -0.033 0.000 1.010 7 T CA 0.241 62.303 62.100 -0.065 0.000 1.161 7 T CB 0.329 69.161 68.868 -0.060 0.000 0.989 7 T HN 0.565 nan 8.240 nan 0.000 0.523 8 G N 2.252 111.015 108.800 -0.062 0.000 2.331 8 G HA2 0.161 4.121 3.960 0.000 0.000 0.402 8 G HA3 0.161 4.121 3.960 0.000 0.000 0.402 8 G C -1.493 173.294 174.900 -0.189 0.000 1.275 8 G CA -1.133 43.858 45.100 -0.182 0.000 1.003 8 G HN 0.830 nan 8.290 nan 0.000 0.500 9 K N -0.606 119.594 120.400 -0.333 0.000 2.182 9 K HA 0.623 4.943 4.320 0.000 0.000 0.262 9 K C -1.336 175.031 176.600 -0.388 0.000 0.957 9 K CA -0.405 55.753 56.287 -0.214 0.000 0.842 9 K CB 1.835 34.250 32.500 -0.142 0.000 1.099 9 K HN 0.459 nan 8.250 nan 0.000 0.438 10 W N 0.524 121.787 121.300 -0.061 0.000 2.936 10 W HA 0.305 4.965 4.660 -0.000 0.000 0.338 10 W C -0.101 176.471 176.519 0.087 0.000 1.121 10 W CA -0.591 56.772 57.345 0.030 0.000 1.209 10 W CB 1.848 31.329 29.460 0.036 0.000 1.420 10 W HN 0.532 nan 8.180 nan 0.000 0.516 11 T N -0.230 114.532 114.554 0.347 0.000 2.932 11 T HA 0.702 5.052 4.350 0.000 0.000 0.289 11 T C -0.446 174.333 174.700 0.131 0.000 1.039 11 T CA -0.795 61.417 62.100 0.187 0.000 1.024 11 T CB 1.715 70.630 68.868 0.080 0.000 1.090 11 T HN 0.458 nan 8.240 nan 0.000 0.496 12 N N 0.329 118.958 118.700 -0.119 0.000 2.619 12 N HA 0.301 5.041 4.740 0.000 0.000 0.294 12 N C 0.846 176.271 175.510 -0.141 0.000 1.279 12 N CA -1.031 51.808 53.050 -0.352 0.000 0.867 12 N CB 0.397 38.269 38.487 -1.025 0.000 1.329 12 N HN 0.675 nan 8.380 nan 0.000 0.557 13 N N -0.235 118.397 118.700 -0.114 0.000 2.520 13 N HA -0.094 4.646 4.740 0.000 0.000 0.185 13 N C 0.698 176.193 175.510 -0.025 0.000 1.068 13 N CA 0.763 53.802 53.050 -0.018 0.000 0.911 13 N CB -0.143 38.372 38.487 0.047 0.000 0.961 13 N HN 0.572 nan 8.380 nan 0.000 0.446 14 L N -0.864 120.327 121.223 -0.053 0.000 2.607 14 L HA 0.283 4.623 4.340 0.000 0.000 0.228 14 L C 1.363 178.223 176.870 -0.018 0.000 1.123 14 L CA 0.427 55.251 54.840 -0.027 0.000 0.890 14 L CB -0.047 42.000 42.059 -0.020 0.000 1.103 14 L HN 0.350 nan 8.230 nan 0.000 0.468 15 G N -0.567 108.218 108.800 -0.026 0.000 2.176 15 G HA2 -0.251 3.710 3.960 0.000 0.000 0.232 15 G HA3 -0.251 3.710 3.960 0.000 0.000 0.232 15 G C 0.330 175.219 174.900 -0.019 0.000 0.986 15 G CA 0.184 45.275 45.100 -0.016 0.000 0.643 15 G HN 0.292 nan 8.290 nan 0.000 0.522 16 S N 0.384 116.070 115.700 -0.024 0.000 2.593 16 S HA 0.647 5.117 4.470 0.000 0.000 0.269 16 S C 0.480 175.026 174.600 -0.090 0.000 1.334 16 S CA 0.540 58.716 58.200 -0.039 0.000 1.015 16 S CB 1.009 64.225 63.200 0.026 0.000 0.912 16 S HN 1.179 nan 8.310 nan 0.000 0.541 17 I N -0.241 120.235 120.570 -0.156 0.000 2.647 17 I HA 0.736 4.906 4.170 0.000 0.000 0.295 17 I C -0.767 175.203 176.117 -0.245 0.000 1.078 17 I CA -1.103 60.130 61.300 -0.110 0.000 1.048 17 I CB 1.869 39.842 38.000 -0.045 0.000 1.239 17 I HN 0.717 nan 8.210 nan 0.000 0.421 18 M N 3.318 122.839 119.600 -0.132 0.000 2.572 18 M HA 0.715 5.195 4.480 0.000 0.000 0.299 18 M C -1.478 174.809 176.300 -0.021 0.000 1.205 18 M CA -0.362 54.846 55.300 -0.154 0.000 0.876 18 M CB 2.501 34.952 32.600 -0.248 0.000 1.728 18 M HN 0.524 nan 8.290 nan 0.000 0.458 19 T N 3.218 117.750 114.554 -0.036 0.000 2.847 19 T HA 0.640 4.990 4.350 0.000 0.000 0.291 19 T C -0.618 174.056 174.700 -0.044 0.000 0.998 19 T CA -0.431 61.656 62.100 -0.021 0.000 0.967 19 T CB 0.892 69.746 68.868 -0.024 0.000 0.954 19 T HN 0.580 nan 8.240 nan 0.000 0.441 20 I N 3.250 123.792 120.570 -0.047 0.000 2.377 20 I HA 0.468 4.638 4.170 0.000 0.000 0.293 20 I C 0.829 176.913 176.117 -0.054 0.000 0.987 20 I CA -0.933 60.311 61.300 -0.093 0.000 1.185 20 I CB 1.661 39.504 38.000 -0.262 0.000 1.341 20 I HN 0.385 nan 8.210 nan 0.000 0.455 21 R N 3.217 123.708 120.500 -0.016 0.000 2.527 21 R HA 0.630 4.971 4.340 0.000 0.000 0.236 21 R C 0.095 176.395 176.300 -0.001 0.000 1.257 21 R CA -0.787 55.310 56.100 -0.006 0.000 1.088 21 R CB 0.323 30.629 30.300 0.009 0.000 1.396 21 R HN 0.696 nan 8.270 nan 0.000 0.571 22 A N 0.832 123.656 122.820 0.006 0.000 2.540 22 A HA 0.156 4.477 4.320 0.000 0.000 0.239 22 A C -0.050 177.560 177.584 0.043 0.000 1.061 22 A CA -0.174 51.868 52.037 0.009 0.000 0.758 22 A CB 0.119 19.124 19.000 0.007 0.000 0.991 22 A HN 0.318 nan 8.150 nan 0.000 0.502 23 V N 4.885 124.820 119.914 0.035 0.000 2.432 23 V HA 0.162 4.282 4.120 0.000 0.000 0.271 23 V C 0.624 176.753 176.094 0.057 0.000 1.046 23 V CA -0.556 61.791 62.300 0.079 0.000 0.945 23 V CB 0.544 32.395 31.823 0.046 0.000 0.992 23 V HN 1.093 nan 8.190 nan 0.000 0.471 24 N N 3.786 122.523 118.700 0.062 0.000 2.366 24 N HA 0.094 4.834 4.740 0.000 0.000 0.277 24 N C 1.270 176.798 175.510 0.030 0.000 1.275 24 N CA -0.005 53.065 53.050 0.034 0.000 0.964 24 N CB 0.483 38.982 38.487 0.021 0.000 1.167 24 N HN 0.497 nan 8.380 nan 0.000 0.568 25 S N -1.399 114.312 115.700 0.018 0.000 2.481 25 S HA 0.019 4.489 4.470 0.000 0.000 0.231 25 S C 1.284 175.893 174.600 0.015 0.000 0.996 25 S CA 0.143 58.353 58.200 0.017 0.000 0.942 25 S CB -0.177 63.030 63.200 0.011 0.000 0.768 25 S HN 0.480 nan 8.310 nan 0.000 0.520 26 R N 0.894 121.400 120.500 0.009 0.000 2.297 26 R HA 0.233 4.573 4.340 0.000 0.000 0.197 26 R C 1.720 178.021 176.300 0.000 0.000 0.943 26 R CA 0.677 56.775 56.100 -0.003 0.000 1.038 26 R CB -0.819 29.472 30.300 -0.016 0.000 0.957 26 R HN 0.657 nan 8.270 nan 0.000 0.484 27 G N 1.238 110.058 108.800 0.034 0.000 2.175 27 G HA2 -0.264 3.697 3.960 0.000 0.000 0.244 27 G HA3 -0.264 3.697 3.960 0.000 0.000 0.244 27 G C -0.225 174.750 174.900 0.125 0.000 0.982 27 G CA -0.059 45.089 45.100 0.081 0.000 0.641 27 G HN 0.388 nan 8.290 nan 0.000 0.527 28 E N -0.199 120.028 120.200 0.045 0.000 2.354 28 E HA 0.571 4.921 4.350 0.000 0.000 0.269 28 E C 0.074 176.713 176.600 0.065 0.000 1.036 28 E CA 0.062 56.439 56.400 -0.038 0.000 0.876 28 E CB 0.498 30.155 29.700 -0.072 0.000 1.009 28 E HN 0.650 nan 8.360 nan 0.000 0.416 29 F N -1.196 118.730 119.950 -0.039 0.000 2.631 29 F HA 0.642 5.169 4.527 -0.000 0.000 0.308 29 F C -0.535 175.222 175.800 -0.071 0.000 1.097 29 F CA -0.964 56.998 58.000 -0.063 0.000 0.952 29 F CB 1.688 40.632 39.000 -0.094 0.000 1.307 29 F HN 0.255 nan 8.300 nan 0.000 0.450 30 T N -0.075 114.554 114.554 0.125 0.000 2.888 30 T HA 0.922 5.272 4.350 0.000 0.000 0.288 30 T C -0.441 174.304 174.700 0.075 0.000 1.063 30 T CA -0.067 62.058 62.100 0.042 0.000 1.010 30 T CB 1.589 70.451 68.868 -0.011 0.000 1.214 30 T HN 1.641 nan 8.240 nan 0.000 0.533 31 G N 0.471 109.283 108.800 0.019 0.000 2.325 31 G HA2 0.511 4.471 3.960 0.000 0.000 0.295 31 G HA3 0.511 4.471 3.960 0.000 0.000 0.295 31 G C -0.881 174.021 174.900 0.003 0.000 1.274 31 G CA 0.074 45.174 45.100 -0.000 0.000 0.857 31 G HN 1.087 nan 8.290 nan 0.000 0.499 32 T N -2.797 111.764 114.554 0.012 0.000 2.906 32 T HA 0.713 5.063 4.350 0.000 0.000 0.295 32 T C -1.705 173.056 174.700 0.102 0.000 1.075 32 T CA -0.706 61.431 62.100 0.062 0.000 1.005 32 T CB 2.486 71.390 68.868 0.061 0.000 1.136 32 T HN 1.159 nan 8.240 nan 0.000 0.498 33 Y N 1.331 121.658 120.300 0.046 0.000 2.354 33 Y HA 0.652 5.202 4.550 0.000 0.000 0.330 33 Y C -1.670 174.362 175.900 0.220 0.000 1.011 33 Y CA -1.563 56.604 58.100 0.112 0.000 1.099 33 Y CB 1.783 40.297 38.460 0.089 0.000 1.179 33 Y HN 0.801 nan 8.280 nan 0.000 0.442 34 L N 6.342 127.646 121.223 0.135 0.000 2.301 34 L HA 0.445 4.785 4.340 0.000 0.000 0.278 34 L C -0.168 176.827 176.870 0.209 0.000 1.022 34 L CA -0.078 54.885 54.840 0.205 0.000 0.854 34 L CB 1.091 43.192 42.059 0.070 0.000 1.226 34 L HN 0.694 nan 8.230 nan 0.000 0.429 35 T N 2.991 117.830 114.554 0.475 0.000 2.907 35 T HA 0.443 4.793 4.350 0.000 0.000 0.298 35 T C 1.251 176.028 174.700 0.129 0.000 1.017 35 T CA 0.278 62.623 62.100 0.409 0.000 1.118 35 T CB 1.235 70.353 68.868 0.417 0.000 0.948 35 T HN 0.767 nan 8.240 nan 0.000 0.531 36 A N 4.204 127.072 122.820 0.080 0.000 2.123 36 A HA 0.355 4.675 4.320 0.000 0.000 0.214 36 A C 0.817 178.386 177.584 -0.025 0.000 1.152 36 A CA 0.857 52.900 52.037 0.010 0.000 0.728 36 A CB -0.186 18.817 19.000 0.005 0.000 0.814 36 A HN 1.004 nan 8.150 nan 0.000 0.464 37 V N -4.762 115.133 119.914 -0.031 0.000 2.789 37 V HA 0.935 5.055 4.120 0.000 0.000 0.311 37 V C -0.510 175.498 176.094 -0.143 0.000 1.073 37 V CA -0.485 61.769 62.300 -0.077 0.000 0.921 37 V CB 0.990 32.774 31.823 -0.064 0.000 1.009 37 V HN 1.008 nan 8.190 nan 0.000 0.426 38 A N 2.608 125.345 122.820 -0.138 0.000 2.599 38 A HA 0.948 5.268 4.320 0.000 0.000 0.290 38 A C 0.811 178.333 177.584 -0.103 0.000 1.101 38 A CA -0.155 51.791 52.037 -0.152 0.000 0.674 38 A CB 0.923 19.874 19.000 -0.081 0.000 1.277 38 A HN 2.195 nan 8.150 nan 0.000 0.419 39 A N 0.198 122.961 122.820 -0.094 0.000 1.892 39 A HA -0.042 4.278 4.320 0.000 0.000 0.218 39 A C 0.664 178.222 177.584 -0.043 0.000 1.188 39 A CA 2.227 54.226 52.037 -0.063 0.000 0.631 39 A CB -0.490 18.471 19.000 -0.065 0.000 0.822 39 A HN 0.728 nan 8.150 nan 0.000 0.447 40 N N -0.730 117.956 118.700 -0.023 0.000 2.776 40 N HA 0.320 5.060 4.740 0.000 0.000 0.245 40 N C -2.318 173.146 175.510 -0.076 0.000 1.121 40 N CA -1.649 51.383 53.050 -0.031 0.000 0.852 40 N CB 1.541 40.026 38.487 -0.003 0.000 1.142 40 N HN 0.127 nan 8.380 nan 0.000 0.514 41 P HA -0.071 nan 4.420 nan 0.000 0.222 41 P C 1.320 178.519 177.300 -0.167 0.000 1.147 41 P CA 0.781 63.791 63.100 -0.150 0.000 0.790 41 P CB 0.310 31.947 31.700 -0.104 0.000 0.780 42 G N 0.297 109.028 108.800 -0.115 0.000 2.470 42 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 42 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 42 G C 1.420 176.245 174.900 -0.125 0.000 1.121 42 G CA 0.390 45.430 45.100 -0.099 0.000 0.766 42 G HN 0.246 nan 8.290 nan 0.000 0.553 43 N N 0.132 118.736 118.700 -0.161 0.000 2.412 43 N HA 0.118 4.858 4.740 0.000 0.000 0.184 43 N C 0.704 175.933 175.510 -0.468 0.000 1.101 43 N CA -0.144 52.804 53.050 -0.170 0.000 0.881 43 N CB 0.286 38.768 38.487 -0.008 0.000 0.969 43 N HN 0.292 nan 8.380 nan 0.000 0.459 44 I N 1.570 121.727 120.570 -0.689 0.000 2.683 44 I HA -0.062 4.108 4.170 0.000 0.000 0.286 44 I C 0.682 176.474 176.117 -0.542 0.000 1.175 44 I CA 0.424 61.038 61.300 -1.143 0.000 1.429 44 I CB 0.333 37.927 38.000 -0.676 0.000 1.371 44 I HN 0.057 nan 8.210 nan 0.000 0.569 45 T N 4.105 118.441 114.554 -0.363 0.000 2.906 45 T HA 0.471 4.821 4.350 0.000 0.000 0.295 45 T C -0.479 174.374 174.700 0.255 0.000 1.075 45 T CA -1.016 61.118 62.100 0.056 0.000 1.005 45 T CB 1.555 70.525 68.868 0.169 0.000 1.136 45 T HN 0.307 nan 8.240 nan 0.000 0.498 46 L N 2.189 123.532 121.223 0.200 0.000 2.540 46 L HA 0.438 4.778 4.340 0.000 0.000 0.276 46 L C -0.096 176.946 176.870 0.287 0.000 1.212 46 L CA 1.128 56.106 54.840 0.230 0.000 0.893 46 L CB 0.071 42.214 42.059 0.139 0.000 1.138 46 L HN 0.890 nan 8.230 nan 0.000 0.491 47 S N 5.783 121.675 115.700 0.319 0.000 2.548 47 S HA 0.652 5.122 4.470 0.000 0.000 0.286 47 S C -2.690 171.993 174.600 0.138 0.000 1.098 47 S CA -0.968 57.389 58.200 0.261 0.000 0.930 47 S CB 2.075 65.469 63.200 0.324 0.000 1.070 47 S HN 0.558 nan 8.310 nan 0.000 0.480 48 P HA 0.466 nan 4.420 nan 0.000 0.278 48 P C -1.324 175.964 177.300 -0.021 0.000 1.238 48 P CA -0.633 62.480 63.100 0.022 0.000 0.794 48 P CB 0.554 32.246 31.700 -0.013 0.000 0.955 49 L N 1.294 122.507 121.223 -0.016 0.000 2.333 49 L HA 0.905 5.245 4.340 0.000 0.000 0.263 49 L C -1.271 175.575 176.870 -0.040 0.000 1.014 49 L CA -1.086 53.745 54.840 -0.014 0.000 0.820 49 L CB 1.706 43.751 42.059 -0.023 0.000 1.352 49 L HN 0.179 nan 8.230 nan 0.000 0.421 50 L N 1.084 122.279 121.223 -0.047 0.000 2.493 50 L HA 1.006 5.346 4.340 0.000 0.000 0.265 50 L C -0.321 176.399 176.870 -0.250 0.000 0.954 50 L CA 0.495 55.236 54.840 -0.165 0.000 0.844 50 L CB 1.773 43.759 42.059 -0.123 0.000 1.302 50 L HN 1.091 nan 8.230 nan 0.000 0.405 51 G N 3.953 112.334 108.800 -0.698 0.000 2.663 51 G HA2 0.690 4.651 3.960 0.000 0.000 0.299 51 G HA3 0.690 4.651 3.960 0.000 0.000 0.299 51 G C -1.858 172.463 174.900 -0.966 0.000 1.372 51 G CA -0.580 44.071 45.100 -0.749 0.000 0.781 51 G HN 0.571 nan 8.290 nan 0.000 0.491 52 I N 0.354 120.678 120.570 -0.411 0.000 2.619 52 I HA 0.402 4.572 4.170 0.000 0.000 0.292 52 I C -0.387 175.898 176.117 0.280 0.000 1.100 52 I CA -0.850 60.392 61.300 -0.096 0.000 1.043 52 I CB 2.388 40.337 38.000 -0.085 0.000 1.239 52 I HN 0.753 nan 8.210 nan 0.000 0.420 53 Q N 3.231 123.264 119.800 0.389 0.000 2.297 53 Q HA 0.559 4.899 4.340 0.000 0.000 0.268 53 Q C -1.137 174.947 176.000 0.140 0.000 1.045 53 Q CA -0.924 55.090 55.803 0.352 0.000 0.861 53 Q CB 1.720 30.643 28.738 0.308 0.000 1.344 53 Q HN 0.522 nan 8.270 nan 0.000 0.452 54 H N 0.305 119.463 119.070 0.146 0.000 2.690 54 H HA 0.153 4.709 4.556 0.000 0.000 0.365 54 H C 0.342 175.714 175.328 0.073 0.000 1.142 54 H CA -0.004 56.096 56.048 0.088 0.000 1.417 54 H CB 1.078 30.878 29.762 0.063 0.000 1.446 54 H HN 0.565 nan 8.280 nan 0.000 0.599 55 K N 1.651 122.151 120.400 0.166 0.000 2.306 55 K HA 0.100 4.420 4.320 0.000 0.000 0.200 55 K C 1.867 178.519 176.600 0.087 0.000 1.083 55 K CA 0.378 56.725 56.287 0.099 0.000 0.959 55 K CB 0.311 32.851 32.500 0.066 0.000 0.994 55 K HN 0.489 nan 8.250 nan 0.000 0.492 56 R N 0.941 121.498 120.500 0.096 0.000 2.093 56 R HA 0.116 4.456 4.340 0.000 0.000 0.224 56 R C 0.891 177.225 176.300 0.056 0.000 1.101 56 R CA 0.405 56.545 56.100 0.067 0.000 0.979 56 R CB -0.056 30.282 30.300 0.063 0.000 0.877 56 R HN 0.006 nan 8.270 nan 0.000 0.441 57 A N 0.924 123.781 122.820 0.062 0.000 2.462 57 A HA 0.063 4.383 4.320 0.000 0.000 0.243 57 A C 1.234 178.840 177.584 0.038 0.000 1.076 57 A CA 0.204 52.262 52.037 0.035 0.000 0.773 57 A CB 0.474 19.477 19.000 0.006 0.000 1.010 57 A HN 0.401 nan 8.150 nan 0.000 0.493 58 S N 1.462 117.182 115.700 0.032 0.000 2.423 58 S HA -0.089 4.381 4.470 0.000 0.000 0.231 58 S C 0.670 175.290 174.600 0.034 0.000 1.014 58 S CA 1.236 59.458 58.200 0.038 0.000 0.965 58 S CB -0.135 63.090 63.200 0.043 0.000 0.785 58 S HN 0.738 nan 8.310 nan 0.000 0.495 59 Q N 2.357 122.164 119.800 0.012 0.000 2.849 59 Q HA 0.381 4.721 4.340 0.000 0.000 0.289 59 Q C -2.812 173.138 176.000 -0.082 0.000 1.012 59 Q CA -2.129 53.649 55.803 -0.042 0.000 0.899 59 Q CB 1.679 30.396 28.738 -0.034 0.000 1.235 59 Q HN 0.436 nan 8.270 nan 0.000 0.457 60 P HA 0.034 nan 4.420 nan 0.000 0.275 60 P C -0.168 177.171 177.300 0.064 0.000 1.228 60 P CA -0.021 63.109 63.100 0.050 0.000 0.786 60 P CB 1.254 33.040 31.700 0.144 0.000 0.927 61 T N 3.067 117.635 114.554 0.024 0.000 2.828 61 T HA 0.543 4.893 4.350 0.000 0.000 0.290 61 T C 0.123 174.981 174.700 0.264 0.000 1.019 61 T CA 0.342 62.443 62.100 0.003 0.000 1.031 61 T CB -0.078 68.740 68.868 -0.084 0.000 1.001 61 T HN 0.479 nan 8.240 nan 0.000 0.531 62 F N -2.150 117.882 119.950 0.137 0.000 2.741 62 F HA 0.787 5.314 4.527 -0.000 0.000 0.313 62 F C -0.431 175.470 175.800 0.170 0.000 1.153 62 F CA -1.341 56.774 58.000 0.192 0.000 0.931 62 F CB 1.062 40.194 39.000 0.219 0.000 1.335 62 F HN 0.810 nan 8.300 nan 0.000 0.460 63 G N 0.338 109.399 108.800 0.434 0.000 2.696 63 G HA2 0.743 4.703 3.960 0.000 0.000 0.295 63 G HA3 0.743 4.703 3.960 0.000 0.000 0.295 63 G C -2.223 172.933 174.900 0.427 0.000 1.398 63 G CA -0.853 44.415 45.100 0.280 0.000 0.920 63 G HN 1.294 nan 8.290 nan 0.000 0.492 64 F N -1.405 118.699 119.950 0.256 0.000 2.668 64 F HA 0.831 5.358 4.527 -0.000 0.000 0.309 64 F C -0.631 175.237 175.800 0.112 0.000 1.117 64 F CA -1.228 56.840 58.000 0.113 0.000 0.951 64 F CB 1.522 40.617 39.000 0.158 0.000 1.323 64 F HN 0.444 nan 8.300 nan 0.000 0.451 65 T N 2.098 116.785 114.554 0.222 0.000 2.797 65 T HA 0.625 4.975 4.350 0.000 0.000 0.279 65 T C -0.952 173.798 174.700 0.083 0.000 0.991 65 T CA -0.618 61.533 62.100 0.085 0.000 0.979 65 T CB 1.696 70.568 68.868 0.007 0.000 0.943 65 T HN 0.572 nan 8.240 nan 0.000 0.444 66 V N 3.554 123.406 119.914 -0.102 0.000 2.347 66 V HA 0.262 4.382 4.120 0.000 0.000 0.280 66 V C -0.124 175.605 176.094 -0.609 0.000 1.021 66 V CA -0.888 61.157 62.300 -0.426 0.000 0.847 66 V CB 0.743 32.024 31.823 -0.904 0.000 0.990 66 V HN 0.943 nan 8.190 nan 0.000 0.444 67 H N 4.675 123.467 119.070 -0.464 0.000 2.911 67 H HA 0.282 4.838 4.556 0.000 0.000 0.273 67 H C -0.609 174.498 175.328 -0.369 0.000 1.157 67 H CA -0.531 55.303 56.048 -0.357 0.000 1.402 67 H CB 0.252 29.912 29.762 -0.170 0.000 1.463 67 H HN 0.669 nan 8.280 nan 0.000 0.475 68 W N 4.954 126.030 121.300 -0.372 0.000 2.308 68 W HA 0.037 4.698 4.660 0.001 0.000 0.324 68 W C 0.777 176.989 176.519 -0.511 0.000 1.387 68 W CA -0.677 56.371 57.345 -0.494 0.000 1.250 68 W CB 0.402 29.368 29.460 -0.824 0.000 1.257 68 W HN 0.674 nan 8.180 nan 0.000 0.554 69 N N 2.004 120.751 118.700 0.078 0.000 2.461 69 N HA -0.004 4.736 4.740 0.000 0.000 0.188 69 N C 0.620 176.239 175.510 0.181 0.000 1.134 69 N CA 0.501 53.663 53.050 0.186 0.000 0.878 69 N CB -0.124 38.546 38.487 0.304 0.000 0.972 69 N HN 0.477 nan 8.380 nan 0.000 0.456 70 F N -2.099 117.923 119.950 0.121 0.000 2.746 70 F HA 0.510 5.037 4.527 0.000 0.000 0.320 70 F C 0.445 176.259 175.800 0.023 0.000 1.097 70 F CA -0.798 57.241 58.000 0.065 0.000 1.195 70 F CB -0.216 38.817 39.000 0.055 0.000 1.056 70 F HN -0.142 nan 8.300 nan 0.000 0.562 71 S N -0.908 114.592 115.700 -0.334 0.000 2.705 71 S HA 0.411 4.882 4.470 0.000 0.000 0.280 71 S C 0.062 174.546 174.600 -0.193 0.000 1.174 71 S CA -0.677 57.390 58.200 -0.222 0.000 0.823 71 S CB 1.517 64.528 63.200 -0.315 0.000 1.162 71 S HN 0.034 nan 8.310 nan 0.000 0.487 72 E N 0.894 121.015 120.200 -0.131 0.000 2.465 72 E HA 0.291 4.641 4.350 0.000 0.000 0.191 72 E C -0.020 176.521 176.600 -0.099 0.000 1.053 72 E CA 0.087 56.422 56.400 -0.108 0.000 0.869 72 E CB 0.244 29.904 29.700 -0.067 0.000 0.977 72 E HN 0.512 nan 8.360 nan 0.000 0.483 73 S N 0.212 115.859 115.700 -0.088 0.000 2.652 73 S HA 0.476 4.947 4.470 0.000 0.000 0.270 73 S C 0.256 174.919 174.600 0.105 0.000 1.243 73 S CA -0.305 57.898 58.200 0.006 0.000 0.999 73 S CB 1.584 64.776 63.200 -0.013 0.000 0.973 73 S HN -0.059 nan 8.310 nan 0.000 0.544 74 T N 1.687 116.303 114.554 0.104 0.000 2.912 74 T HA 0.553 4.903 4.350 0.000 0.000 0.299 74 T C -0.813 173.928 174.700 0.068 0.000 1.052 74 T CA -0.547 61.552 62.100 -0.002 0.000 0.996 74 T CB 1.782 70.621 68.868 -0.048 0.000 1.070 74 T HN 0.506 nan 8.240 nan 0.000 0.465 75 T N 2.231 116.768 114.554 -0.029 0.000 2.856 75 T HA 0.690 5.040 4.350 0.000 0.000 0.283 75 T C -0.195 174.444 174.700 -0.102 0.000 1.008 75 T CA -0.712 61.380 62.100 -0.014 0.000 0.997 75 T CB 1.338 70.256 68.868 0.082 0.000 0.992 75 T HN 0.616 nan 8.240 nan 0.000 0.454 76 V N 0.447 120.288 119.914 -0.120 0.000 2.628 76 V HA 0.855 4.975 4.120 0.000 0.000 0.306 76 V C -1.305 174.646 176.094 -0.237 0.000 1.045 76 V CA -1.028 61.204 62.300 -0.113 0.000 0.905 76 V CB 1.104 32.890 31.823 -0.062 0.000 0.997 76 V HN 0.715 nan 8.190 nan 0.000 0.436 77 F N 1.648 121.383 119.950 -0.358 0.000 2.508 77 F HA 0.819 5.346 4.527 0.000 0.000 0.325 77 F C 0.460 176.077 175.800 -0.305 0.000 1.090 77 F CA -0.336 57.461 58.000 -0.339 0.000 0.945 77 F CB 2.415 40.958 39.000 -0.761 0.000 1.156 77 F HN 0.774 nan 8.300 nan 0.000 0.463 78 T N 1.018 115.562 114.554 -0.015 0.000 2.916 78 T HA 0.840 5.190 4.350 0.000 0.000 0.305 78 T C -0.473 174.041 174.700 -0.311 0.000 1.119 78 T CA -0.176 61.807 62.100 -0.195 0.000 1.008 78 T CB 1.556 70.343 68.868 -0.136 0.000 1.129 78 T HN 1.029 nan 8.240 nan 0.000 0.480 79 G N 1.669 110.000 108.800 -0.782 0.000 2.348 79 G HA2 0.511 4.471 3.960 0.000 0.000 0.296 79 G HA3 0.511 4.471 3.960 0.000 0.000 0.296 79 G C -1.959 172.435 174.900 -0.843 0.000 1.258 79 G CA -0.524 44.205 45.100 -0.618 0.000 0.868 79 G HN 0.801 nan 8.290 nan 0.000 0.488 80 Q N -1.252 118.323 119.800 -0.375 0.000 2.359 80 Q HA 0.531 4.871 4.340 0.000 0.000 0.274 80 Q C -1.271 174.636 176.000 -0.155 0.000 1.074 80 Q CA -0.737 54.879 55.803 -0.312 0.000 0.810 80 Q CB 2.540 30.944 28.738 -0.556 0.000 1.342 80 Q HN 0.835 nan 8.270 nan 0.000 0.427 81 c N 4.859 123.415 118.600 -0.073 0.000 2.325 81 c HA 0.644 5.214 4.570 0.000 0.000 0.347 81 c C -1.034 172.914 174.090 -0.237 0.000 1.263 81 c CA -0.348 55.944 56.329 -0.062 0.000 1.806 81 c CB -1.155 41.353 42.510 -0.003 0.000 2.405 81 c HN 0.684 nan 8.230 nan 0.000 0.537 82 F N 5.585 125.621 119.950 0.144 0.000 2.458 82 F HA 0.659 5.186 4.527 0.000 0.000 0.330 82 F C 0.425 176.296 175.800 0.118 0.000 1.082 82 F CA -0.821 57.247 58.000 0.114 0.000 0.995 82 F CB 1.131 40.193 39.000 0.102 0.000 1.170 82 F HN 0.338 nan 8.300 nan 0.000 0.478 83 I N 2.808 123.550 120.570 0.287 0.000 2.389 83 I HA 0.231 4.401 4.170 0.000 0.000 0.288 83 I C -0.540 175.674 176.117 0.163 0.000 0.999 83 I CA -0.865 60.549 61.300 0.190 0.000 1.129 83 I CB 1.229 39.308 38.000 0.133 0.000 1.288 83 I HN 0.561 nan 8.210 nan 0.000 0.444 84 D N 5.891 126.370 120.400 0.131 0.000 2.447 84 D HA 0.115 4.755 4.640 0.000 0.000 0.265 84 D C 1.160 177.500 176.300 0.067 0.000 1.250 84 D CA -0.605 53.449 54.000 0.089 0.000 1.046 84 D CB 0.563 41.407 40.800 0.073 0.000 1.095 84 D HN 0.575 nan 8.370 nan 0.000 0.555 85 R N -0.367 120.162 120.500 0.048 0.000 2.280 85 R HA -0.007 4.333 4.340 0.000 0.000 0.207 85 R C 0.239 176.560 176.300 0.035 0.000 1.043 85 R CA 0.939 57.062 56.100 0.038 0.000 1.006 85 R CB -0.792 29.524 30.300 0.028 0.000 0.885 85 R HN 0.403 nan 8.270 nan 0.000 0.467 86 N N 0.021 118.743 118.700 0.037 0.000 2.280 86 N HA 0.137 4.877 4.740 0.000 0.000 0.192 86 N C 0.360 175.890 175.510 0.034 0.000 1.109 86 N CA 0.380 53.449 53.050 0.031 0.000 0.855 86 N CB 1.236 39.740 38.487 0.028 0.000 0.974 86 N HN 0.459 nan 8.380 nan 0.000 0.482 87 G N 1.279 110.106 108.800 0.046 0.000 2.157 87 G HA2 -0.332 3.628 3.960 0.000 0.000 0.248 87 G HA3 -0.332 3.628 3.960 0.000 0.000 0.248 87 G C 0.086 175.021 174.900 0.058 0.000 0.979 87 G CA -0.118 45.011 45.100 0.048 0.000 0.650 87 G HN 0.355 nan 8.290 nan 0.000 0.529 88 K N 1.070 121.510 120.400 0.067 0.000 2.249 88 K HA 0.434 4.754 4.320 0.000 0.000 0.280 88 K C 0.113 176.793 176.600 0.134 0.000 1.033 88 K CA -0.258 56.077 56.287 0.081 0.000 0.946 88 K CB 0.332 32.877 32.500 0.076 0.000 1.005 88 K HN 0.401 nan 8.250 nan 0.000 0.469 89 E N 2.504 122.802 120.200 0.163 0.000 2.191 89 E HA 0.264 4.615 4.350 0.000 0.000 0.278 89 E C -0.971 175.848 176.600 0.365 0.000 0.972 89 E CA -0.962 55.599 56.400 0.268 0.000 0.804 89 E CB 1.826 31.717 29.700 0.319 0.000 1.110 89 E HN 0.402 nan 8.360 nan 0.000 0.394 90 V N 0.532 120.670 119.914 0.374 0.000 2.709 90 V HA 0.501 4.621 4.120 0.000 0.000 0.308 90 V C -0.706 175.599 176.094 0.352 0.000 1.062 90 V CA -1.092 61.445 62.300 0.395 0.000 0.901 90 V CB 1.241 33.265 31.823 0.334 0.000 1.003 90 V HN 0.528 nan 8.190 nan 0.000 0.425 91 L N 4.356 125.751 121.223 0.286 0.000 2.257 91 L HA 0.589 4.929 4.340 0.000 0.000 0.290 91 L C 0.097 177.225 176.870 0.431 0.000 1.044 91 L CA -0.550 54.437 54.840 0.245 0.000 0.810 91 L CB 1.103 43.126 42.059 -0.060 0.000 1.193 91 L HN 0.562 nan 8.230 nan 0.000 0.425 92 K N 3.315 123.964 120.400 0.416 0.000 2.253 92 K HA 0.448 4.769 4.320 0.000 0.000 0.277 92 K C 0.010 176.812 176.600 0.337 0.000 1.053 92 K CA -0.238 56.289 56.287 0.400 0.000 0.892 92 K CB 1.831 34.587 32.500 0.427 0.000 1.102 92 K HN 0.715 nan 8.250 nan 0.000 0.469 93 T N -0.100 114.704 114.554 0.417 0.000 2.906 93 T HA 0.689 5.039 4.350 0.000 0.000 0.295 93 T C -0.037 174.870 174.700 0.345 0.000 1.075 93 T CA -0.983 61.351 62.100 0.390 0.000 1.005 93 T CB 1.500 70.765 68.868 0.661 0.000 1.136 93 T HN 0.206 nan 8.240 nan 0.000 0.498 94 M N 2.186 121.909 119.600 0.206 0.000 2.602 94 M HA 0.591 5.071 4.480 0.000 0.000 0.312 94 M C -1.049 175.278 176.300 0.045 0.000 1.181 94 M CA -0.700 54.635 55.300 0.057 0.000 0.910 94 M CB 2.259 34.833 32.600 -0.044 0.000 1.723 94 M HN 0.940 nan 8.290 nan 0.000 0.459 95 W N 1.725 122.943 121.300 -0.137 0.000 3.031 95 W HA 0.786 5.446 4.660 -0.000 0.000 0.337 95 W C -2.577 173.794 176.519 -0.247 0.000 1.187 95 W CA -0.955 56.162 57.345 -0.380 0.000 1.166 95 W CB 1.028 29.959 29.460 -0.880 0.000 1.437 95 W HN 0.516 nan 8.180 nan 0.000 0.551 96 L N 3.449 124.759 121.223 0.145 0.000 2.362 96 L HA 0.441 4.781 4.340 0.000 0.000 0.275 96 L C -0.843 176.163 176.870 0.226 0.000 0.998 96 L CA -1.059 53.878 54.840 0.161 0.000 0.820 96 L CB 1.944 44.019 42.059 0.026 0.000 1.270 96 L HN 0.312 nan 8.230 nan 0.000 0.415 97 L N 4.080 125.488 121.223 0.308 0.000 2.294 97 L HA 0.524 4.865 4.340 0.000 0.000 0.283 97 L C -0.307 176.618 176.870 0.092 0.000 1.015 97 L CA -0.356 54.581 54.840 0.162 0.000 0.831 97 L CB 1.091 43.218 42.059 0.114 0.000 1.217 97 L HN 0.514 nan 8.230 nan 0.000 0.420 98 R N 3.318 123.852 120.500 0.056 0.000 2.207 98 R HA 0.572 4.912 4.340 0.000 0.000 0.334 98 R C -0.680 175.620 176.300 -0.001 0.000 1.013 98 R CA 0.062 56.173 56.100 0.018 0.000 0.858 98 R CB 0.692 30.998 30.300 0.010 0.000 1.094 98 R HN 0.772 nan 8.270 nan 0.000 0.457 99 S N 1.908 117.591 115.700 -0.030 0.000 2.610 99 S HA 0.237 4.707 4.470 0.000 0.000 0.273 99 S C -0.478 174.091 174.600 -0.053 0.000 1.274 99 S CA -0.572 57.595 58.200 -0.054 0.000 1.023 99 S CB 1.408 64.560 63.200 -0.079 0.000 0.962 99 S HN 0.664 nan 8.310 nan 0.000 0.523 100 S N 1.778 117.444 115.700 -0.057 0.000 2.499 100 S HA 0.453 4.923 4.470 0.000 0.000 0.275 100 S C -0.174 174.388 174.600 -0.064 0.000 1.257 100 S CA -0.760 57.410 58.200 -0.049 0.000 1.050 100 S CB -0.400 62.772 63.200 -0.047 0.000 0.937 100 S HN 0.582 nan 8.310 nan 0.000 0.490 101 V N 3.469 123.356 119.914 -0.045 0.000 3.019 101 V HA 0.598 4.718 4.120 0.000 0.000 0.317 101 V C 0.888 176.979 176.094 -0.006 0.000 1.094 101 V CA -0.814 61.453 62.300 -0.054 0.000 1.000 101 V CB 1.446 33.258 31.823 -0.017 0.000 1.060 101 V HN 0.868 nan 8.190 nan 0.000 0.443 102 N N 0.899 119.590 118.700 -0.015 0.000 2.409 102 N HA 0.043 4.783 4.740 0.000 0.000 0.179 102 N C 0.049 175.630 175.510 0.119 0.000 1.032 102 N CA 1.245 54.314 53.050 0.031 0.000 0.898 102 N CB 0.143 38.620 38.487 -0.017 0.000 0.971 102 N HN 1.090 nan 8.380 nan 0.000 0.441 103 D N -2.931 117.602 120.400 0.222 0.000 2.725 103 D HA 0.050 4.690 4.640 0.000 0.000 0.292 103 D C 0.204 176.598 176.300 0.157 0.000 1.288 103 D CA -0.752 53.347 54.000 0.165 0.000 0.784 103 D CB 0.120 41.005 40.800 0.141 0.000 1.308 103 D HN -0.082 nan 8.370 nan 0.000 0.429 104 I N 0.535 121.154 120.570 0.081 0.000 2.614 104 I HA -0.187 3.983 4.170 0.000 0.000 0.258 104 I C 1.849 177.996 176.117 0.050 0.000 1.189 104 I CA 1.617 62.955 61.300 0.062 0.000 1.462 104 I CB -0.033 37.991 38.000 0.040 0.000 1.092 104 I HN 0.559 nan 8.210 nan 0.000 0.442 105 S N -0.232 115.452 115.700 -0.027 0.000 2.469 105 S HA -0.190 4.280 4.470 0.000 0.000 0.238 105 S C 1.495 176.027 174.600 -0.113 0.000 0.998 105 S CA 0.875 58.998 58.200 -0.128 0.000 0.957 105 S CB -0.578 62.449 63.200 -0.287 0.000 0.764 105 S HN 0.578 nan 8.310 nan 0.000 0.514 106 Y N 1.243 121.624 120.300 0.135 0.000 2.457 106 Y HA 0.307 4.857 4.550 0.000 0.000 0.263 106 Y C 1.826 177.652 175.900 -0.122 0.000 1.164 106 Y CA -0.600 57.526 58.100 0.044 0.000 1.274 106 Y CB -0.413 38.029 38.460 -0.031 0.000 1.097 106 Y HN 0.324 nan 8.280 nan 0.000 0.523 107 D N 0.656 121.128 120.400 0.120 0.000 2.158 107 D HA -0.239 4.401 4.640 0.000 0.000 0.197 107 D C 2.079 178.378 176.300 -0.002 0.000 0.995 107 D CA 1.802 55.832 54.000 0.050 0.000 0.846 107 D CB -0.251 40.600 40.800 0.085 0.000 0.941 107 D HN 0.494 nan 8.370 nan 0.000 0.456 108 W N 1.856 123.181 121.300 0.041 0.000 2.341 108 W HA -0.184 4.476 4.660 0.000 0.000 0.283 108 W C 1.117 177.659 176.519 0.039 0.000 1.215 108 W CA 1.244 58.606 57.345 0.029 0.000 1.211 108 W CB -0.802 28.667 29.460 0.016 0.000 1.131 108 W HN 0.199 nan 8.180 nan 0.000 0.552 109 K N 0.361 120.118 120.400 -1.071 0.000 2.372 109 K HA 0.513 4.833 4.320 0.000 0.000 0.200 109 K C 1.599 177.926 176.600 -0.454 0.000 1.022 109 K CA 0.604 56.265 56.287 -1.043 0.000 1.125 109 K CB 0.049 31.533 32.500 -1.693 0.000 0.855 109 K HN -0.052 nan 8.250 nan 0.000 0.524 110 A N 0.934 123.586 122.820 -0.280 0.000 2.251 110 A HA 0.113 4.433 4.320 0.000 0.000 0.209 110 A C 0.164 177.698 177.584 -0.083 0.000 1.187 110 A CA 0.192 52.136 52.037 -0.156 0.000 0.823 110 A CB 0.070 19.008 19.000 -0.103 0.000 0.846 110 A HN 0.251 nan 8.150 nan 0.000 0.486 111 T N 0.916 115.431 114.554 -0.064 0.000 2.815 111 T HA 0.474 4.824 4.350 0.000 0.000 0.289 111 T C -0.256 174.445 174.700 0.002 0.000 1.000 111 T CA -0.470 61.623 62.100 -0.013 0.000 0.958 111 T CB 1.284 70.150 68.868 -0.004 0.000 0.944 111 T HN 0.364 nan 8.240 nan 0.000 0.442 112 R N 1.338 121.871 120.500 0.055 0.000 2.536 112 R HA 0.813 5.153 4.340 0.000 0.000 0.279 112 R C -0.795 175.528 176.300 0.038 0.000 1.001 112 R CA -0.837 55.312 56.100 0.082 0.000 1.027 112 R CB 1.821 32.240 30.300 0.199 0.000 1.096 112 R HN 0.385 nan 8.270 nan 0.000 0.502 113 V N 0.699 120.497 119.914 -0.194 0.000 2.962 113 V HA 0.915 5.036 4.120 0.000 0.000 0.313 113 V C -0.484 174.955 176.094 -1.092 0.000 1.099 113 V CA -0.107 61.864 62.300 -0.549 0.000 0.971 113 V CB 1.959 33.599 31.823 -0.304 0.000 1.028 113 V HN 0.949 nan 8.190 nan 0.000 0.430 114 G N 3.442 111.150 108.800 -1.819 0.000 2.554 114 G HA2 0.552 4.512 3.960 0.000 0.000 0.306 114 G HA3 0.552 4.512 3.960 0.000 0.000 0.306 114 G C -1.816 172.406 174.900 -1.131 0.000 1.320 114 G CA -0.054 44.164 45.100 -1.471 0.000 0.800 114 G HN 1.452 nan 8.290 nan 0.000 0.481 115 Y N -0.921 119.112 120.300 -0.445 0.000 2.630 115 Y HA 0.855 5.405 4.550 0.000 0.000 0.337 115 Y C -0.617 175.518 175.900 0.391 0.000 1.051 115 Y CA -1.439 56.645 58.100 -0.027 0.000 1.121 115 Y CB 1.791 40.257 38.460 0.009 0.000 1.299 115 Y HN 0.591 nan 8.280 nan 0.000 0.498 116 N N 0.891 119.906 118.700 0.525 0.000 2.446 116 N HA 0.311 5.052 4.740 0.000 0.000 0.272 116 N C -2.217 173.543 175.510 0.416 0.000 1.127 116 N CA -1.054 52.202 53.050 0.343 0.000 0.896 116 N CB 1.450 40.138 38.487 0.335 0.000 1.658 116 N HN 0.578 nan 8.380 nan 0.000 0.483 117 N N 1.437 120.290 118.700 0.256 0.000 2.400 117 N HA 0.458 5.198 4.740 0.000 0.000 0.288 117 N C -1.457 174.142 175.510 0.148 0.000 1.024 117 N CA -0.066 53.164 53.050 0.300 0.000 0.894 117 N CB 1.268 39.926 38.487 0.284 0.000 1.173 117 N HN 0.330 nan 8.380 nan 0.000 0.487 118 F N 0.119 120.218 119.950 0.248 0.000 2.508 118 F HA 0.484 5.012 4.527 0.001 0.000 0.325 118 F C 0.961 176.984 175.800 0.370 0.000 1.090 118 F CA -0.663 57.491 58.000 0.256 0.000 0.945 118 F CB 2.020 41.103 39.000 0.139 0.000 1.156 118 F HN 0.282 nan 8.300 nan 0.000 0.463 119 T N -0.814 114.091 114.554 0.585 0.000 2.901 119 T HA 0.564 4.914 4.350 0.000 0.000 0.293 119 T C -0.430 174.484 174.700 0.356 0.000 1.084 119 T CA -1.304 61.097 62.100 0.502 0.000 1.008 119 T CB 1.620 70.641 68.868 0.255 0.000 1.170 119 T HN 0.482 nan 8.240 nan 0.000 0.509 120 R N 0.564 121.033 120.500 -0.053 0.000 2.594 120 R HA 0.239 4.579 4.340 0.000 0.000 0.272 120 R C 1.119 177.292 176.300 -0.211 0.000 1.074 120 R CA -0.647 55.170 56.100 -0.473 0.000 1.105 120 R CB 0.581 30.506 30.300 -0.626 0.000 1.008 120 R HN 0.554 nan 8.270 nan 0.000 0.472 121 L N 1.596 122.682 121.223 -0.229 0.000 2.017 121 L HA -0.091 4.249 4.340 0.000 0.000 0.208 121 L C 0.860 177.663 176.870 -0.111 0.000 1.073 121 L CA 1.928 56.697 54.840 -0.118 0.000 0.745 121 L CB -0.247 41.747 42.059 -0.109 0.000 0.894 121 L HN 0.511 nan 8.230 nan 0.000 0.432 122 S N 0.000 115.609 115.700 -0.151 0.000 2.498 122 S HA 0.000 4.470 4.470 0.000 0.000 0.327 122 S CA 0.000 58.130 58.200 -0.116 0.000 1.107 122 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517