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 2baz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIKIKYLDE TQTRINKMEQ GDWIDLRAAE DVAIKKDEFK LVPLGVAMEL DATA SEQUENCE PEGYEAHVVP RSSTYKNFGV IQTNSMGVID ESYKGDNDFW FFPAYALRDT DATA SEQUENCE KIKKGDRICQ FRIMKKMPAV DLIEVDRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.245 176.300 -0.092 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.114 0.000 0.988 1 M CB 0.000 32.473 32.600 -0.212 0.000 1.302 2 Q N 1.541 121.291 119.800 -0.084 0.000 2.394 2 Q HA 0.798 5.138 4.340 -0.001 0.000 0.273 2 Q C -1.498 174.469 176.000 -0.055 0.000 1.089 2 Q CA -0.776 54.992 55.803 -0.058 0.000 0.812 2 Q CB 3.465 32.179 28.738 -0.040 0.000 1.353 2 Q HN 0.557 nan 8.270 nan 0.000 0.438 3 I N 1.899 122.447 120.570 -0.037 0.000 2.418 3 I HA 0.328 4.498 4.170 -0.001 0.000 0.287 3 I C -0.611 175.484 176.117 -0.037 0.000 1.008 3 I CA -0.734 60.551 61.300 -0.025 0.000 1.104 3 I CB 1.634 39.639 38.000 0.009 0.000 1.264 3 I HN 0.310 nan 8.210 nan 0.000 0.438 4 K N 6.889 127.260 120.400 -0.048 0.000 2.276 4 K HA 0.536 4.856 4.320 -0.001 0.000 0.285 4 K C -0.741 175.789 176.600 -0.116 0.000 1.062 4 K CA -0.344 55.905 56.287 -0.063 0.000 0.918 4 K CB 2.034 34.500 32.500 -0.056 0.000 1.055 4 K HN 0.510 nan 8.250 nan 0.000 0.477 5 I N 2.464 122.953 120.570 -0.136 0.000 2.474 5 I HA 0.273 4.442 4.170 -0.001 0.000 0.294 5 I C -1.040 174.916 176.117 -0.268 0.000 1.005 5 I CA -0.709 60.429 61.300 -0.270 0.000 1.113 5 I CB 1.222 39.019 38.000 -0.338 0.000 1.289 5 I HN 0.504 nan 8.210 nan 0.000 0.436 6 K N 6.344 126.528 120.400 -0.361 0.000 2.270 6 K HA 0.416 4.735 4.320 -0.001 0.000 0.255 6 K C -1.987 174.442 176.600 -0.285 0.000 0.936 6 K CA -0.497 55.659 56.287 -0.218 0.000 0.809 6 K CB 1.383 33.770 32.500 -0.187 0.000 1.131 6 K HN 0.528 nan 8.250 nan 0.000 0.427 7 Y N 2.922 123.258 120.300 0.060 0.000 2.387 7 Y HA 0.132 4.682 4.550 -0.001 0.000 0.330 7 Y C 1.134 177.134 175.900 0.166 0.000 1.133 7 Y CA -0.734 57.423 58.100 0.095 0.000 1.152 7 Y CB 1.531 40.000 38.460 0.015 0.000 1.215 7 Y HN 0.606 nan 8.280 nan 0.000 0.466 8 L N 1.462 122.815 121.223 0.216 0.000 1.989 8 L HA -0.127 4.212 4.340 -0.001 0.000 0.211 8 L C 0.096 176.962 176.870 -0.007 0.000 1.071 8 L CA 2.142 56.919 54.840 -0.106 0.000 0.749 8 L CB -0.443 41.388 42.059 -0.380 0.000 0.890 8 L HN 0.908 nan 8.230 nan 0.000 0.431 9 D N -4.391 116.025 120.400 0.027 0.000 2.626 9 D HA 0.192 4.831 4.640 -0.001 0.000 0.278 9 D C 0.338 176.647 176.300 0.015 0.000 1.211 9 D CA -0.546 53.462 54.000 0.014 0.000 0.903 9 D CB 0.420 41.205 40.800 -0.025 0.000 1.408 9 D HN -0.183 nan 8.370 nan 0.000 0.454 10 E N -1.169 119.026 120.200 -0.009 0.000 2.472 10 E HA -0.003 4.346 4.350 -0.001 0.000 0.200 10 E C 1.363 177.926 176.600 -0.062 0.000 1.046 10 E CA 1.337 57.714 56.400 -0.037 0.000 0.871 10 E CB -0.196 29.486 29.700 -0.029 0.000 0.806 10 E HN 0.583 nan 8.360 nan 0.000 0.533 11 T N -2.225 112.298 114.554 -0.050 0.000 3.081 11 T HA 0.079 4.429 4.350 -0.001 0.000 0.250 11 T C 0.700 175.361 174.700 -0.065 0.000 1.100 11 T CA -0.369 61.697 62.100 -0.055 0.000 1.038 11 T CB 0.140 68.984 68.868 -0.041 0.000 0.962 11 T HN -0.158 nan 8.240 nan 0.000 0.516 12 Q N 2.441 122.201 119.800 -0.067 0.000 2.364 12 Q HA 0.219 4.559 4.340 -0.001 0.000 0.267 12 Q C -0.224 175.693 176.000 -0.137 0.000 0.999 12 Q CA 0.353 56.126 55.803 -0.051 0.000 0.886 12 Q CB 0.631 29.411 28.738 0.070 0.000 1.243 12 Q HN 0.242 nan 8.270 nan 0.000 0.415 13 T N 3.630 118.138 114.554 -0.076 0.000 2.779 13 T HA 0.156 4.506 4.350 -0.001 0.000 0.296 13 T C 0.301 174.932 174.700 -0.115 0.000 0.938 13 T CA -0.496 61.549 62.100 -0.092 0.000 1.119 13 T CB 0.192 69.041 68.868 -0.031 0.000 0.891 13 T HN 0.188 nan 8.240 nan 0.000 0.526 14 R N 3.443 123.795 120.500 -0.247 0.000 2.484 14 R HA 0.097 4.436 4.340 -0.001 0.000 0.293 14 R C 0.763 177.090 176.300 0.046 0.000 1.023 14 R CA -0.737 55.213 56.100 -0.251 0.000 1.037 14 R CB -0.191 29.950 30.300 -0.265 0.000 0.951 14 R HN 0.606 nan 8.270 nan 0.000 0.418 15 I N 3.347 124.054 120.570 0.229 0.000 2.826 15 I HA -0.077 4.092 4.170 -0.001 0.000 0.295 15 I C 0.409 176.583 176.117 0.095 0.000 1.213 15 I CA 0.489 61.882 61.300 0.155 0.000 1.436 15 I CB 0.405 38.510 38.000 0.176 0.000 1.348 15 I HN 0.808 nan 8.210 nan 0.000 0.570 16 N N 4.835 123.571 118.700 0.060 0.000 2.375 16 N HA -0.052 4.688 4.740 -0.001 0.000 0.220 16 N C 0.424 175.955 175.510 0.034 0.000 1.170 16 N CA 0.141 53.213 53.050 0.036 0.000 0.833 16 N CB -0.367 38.134 38.487 0.023 0.000 1.069 16 N HN 0.759 nan 8.380 nan 0.000 0.479 17 K N 0.387 120.815 120.400 0.046 0.000 2.210 17 K HA 0.173 4.493 4.320 -0.001 0.000 0.202 17 K C 0.431 177.027 176.600 -0.007 0.000 0.990 17 K CA 1.357 57.653 56.287 0.014 0.000 1.322 17 K CB -1.802 nan 32.500 nan 0.000 0.955 17 K HN 0.638 nan 8.250 nan 0.000 0.258 18 M N -0.551 119.048 119.600 -0.002 0.000 2.535 18 M HA 0.846 5.326 4.480 -0.001 0.000 0.314 18 M C 0.444 176.741 176.300 -0.006 0.000 1.153 18 M CA 0.233 55.529 55.300 -0.006 0.000 0.924 18 M CB 0.610 33.211 32.600 0.001 0.000 1.710 18 M HN 2.111 nan 8.290 nan 0.000 0.451 19 E N -0.853 119.341 120.200 -0.009 0.000 7.455 19 E HA 0.555 4.905 4.350 -0.001 0.000 0.193 19 E C -0.293 176.301 176.600 -0.010 0.000 0.902 19 E CA 0.998 57.396 56.400 -0.003 0.000 1.685 19 E CB -2.496 nan 29.700 nan 0.000 0.894 19 E HN 2.815 nan 8.360 nan 0.000 0.268 20 Q N 0.168 119.961 119.800 -0.013 0.000 2.520 20 Q HA 0.548 4.888 4.340 -0.001 0.000 0.320 20 Q C 2.108 178.102 176.000 -0.010 0.000 1.104 20 Q CA 1.940 57.732 55.803 -0.018 0.000 1.062 20 Q CB -0.428 28.302 28.738 -0.013 0.000 1.005 20 Q HN 2.611 nan 8.270 nan 0.000 0.390 21 G N 1.432 110.218 108.800 -0.025 0.000 2.475 21 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.209 21 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.209 21 G C 0.197 175.108 174.900 0.018 0.000 1.127 21 G CA -0.028 45.069 45.100 -0.006 0.000 0.681 21 G HN 0.871 nan 8.290 nan 0.000 0.517 22 D N 0.933 121.359 120.400 0.042 0.000 2.449 22 D HA 0.265 4.904 4.640 -0.001 0.000 0.236 22 D C 0.538 176.900 176.300 0.104 0.000 1.149 22 D CA 0.159 54.225 54.000 0.110 0.000 0.878 22 D CB 0.315 41.161 40.800 0.075 0.000 1.198 22 D HN 0.292 nan 8.370 nan 0.000 0.446 23 W N 0.993 122.247 121.300 -0.076 0.000 2.137 23 W HA 0.209 4.868 4.660 -0.001 0.000 0.344 23 W C 0.659 177.081 176.519 -0.162 0.000 1.286 23 W CA -0.165 57.106 57.345 -0.123 0.000 1.240 23 W CB 0.116 29.557 29.460 -0.032 0.000 1.141 23 W HN 0.133 nan 8.180 nan 0.000 0.579 24 I N 3.350 123.842 120.570 -0.130 0.000 2.377 24 I HA 0.096 4.266 4.170 -0.001 0.000 0.293 24 I C -0.057 176.132 176.117 0.120 0.000 0.987 24 I CA -0.925 60.301 61.300 -0.123 0.000 1.185 24 I CB 0.845 38.589 38.000 -0.426 0.000 1.341 24 I HN 0.145 nan 8.210 nan 0.000 0.455 25 D N 7.112 127.598 120.400 0.143 0.000 2.345 25 D HA 0.422 5.062 4.640 -0.001 0.000 0.247 25 D C -0.313 176.107 176.300 0.201 0.000 1.108 25 D CA 0.142 54.249 54.000 0.177 0.000 0.894 25 D CB 1.525 42.395 40.800 0.116 0.000 1.203 25 D HN 0.253 nan 8.370 nan 0.000 0.430 26 L N 1.944 123.288 121.223 0.202 0.000 2.342 26 L HA 0.540 4.880 4.340 -0.001 0.000 0.271 26 L C 0.385 177.298 176.870 0.070 0.000 1.008 26 L CA -0.870 54.064 54.840 0.157 0.000 0.818 26 L CB 1.775 43.962 42.059 0.214 0.000 1.296 26 L HN 0.099 nan 8.230 nan 0.000 0.427 27 R N 0.855 121.379 120.500 0.039 0.000 2.854 27 R HA 0.719 5.059 4.340 -0.001 0.000 0.271 27 R C -0.610 175.664 176.300 -0.042 0.000 0.996 27 R CA -0.808 55.284 56.100 -0.013 0.000 0.961 27 R CB 1.771 32.073 30.300 0.003 0.000 1.182 27 R HN 0.694 nan 8.270 nan 0.000 0.479 28 A N 0.993 123.757 122.820 -0.094 0.000 2.488 28 A HA 0.362 4.682 4.320 -0.001 0.000 0.249 28 A C 0.955 178.499 177.584 -0.068 0.000 1.083 28 A CA 0.254 52.233 52.037 -0.096 0.000 0.768 28 A CB 0.270 19.178 19.000 -0.153 0.000 1.017 28 A HN 0.919 nan 8.150 nan 0.000 0.496 29 A N 2.021 124.802 122.820 -0.065 0.000 2.167 29 A HA 0.305 4.625 4.320 -0.001 0.000 0.214 29 A C 0.733 178.281 177.584 -0.060 0.000 1.151 29 A CA 1.193 53.191 52.037 -0.065 0.000 0.735 29 A CB -0.318 18.620 19.000 -0.104 0.000 0.802 29 A HN 0.998 nan 8.150 nan 0.000 0.467 30 E N -1.127 119.039 120.200 -0.057 0.000 2.429 30 E HA 0.296 4.646 4.350 -0.001 0.000 0.280 30 E C -2.073 174.495 176.600 -0.053 0.000 1.068 30 E CA -1.007 55.364 56.400 -0.049 0.000 0.837 30 E CB 0.112 29.789 29.700 -0.039 0.000 1.357 30 E HN -0.061 nan 8.360 nan 0.000 0.455 31 D N 0.318 120.691 120.400 -0.045 0.000 2.414 31 D HA 0.390 5.030 4.640 -0.001 0.000 0.242 31 D C -0.727 175.546 176.300 -0.046 0.000 1.129 31 D CA 0.239 54.210 54.000 -0.048 0.000 0.885 31 D CB 1.426 42.206 40.800 -0.034 0.000 1.198 31 D HN 0.274 nan 8.370 nan 0.000 0.437 32 V N 0.943 120.822 119.914 -0.057 0.000 2.733 32 V HA 0.660 4.780 4.120 -0.001 0.000 0.306 32 V C -0.539 175.527 176.094 -0.047 0.000 1.084 32 V CA -0.939 61.331 62.300 -0.050 0.000 0.905 32 V CB 1.994 33.782 31.823 -0.057 0.000 1.010 32 V HN 0.666 nan 8.190 nan 0.000 0.424 33 A N 5.959 128.758 122.820 -0.033 0.000 2.331 33 A HA 0.959 5.279 4.320 -0.001 0.000 0.320 33 A C -0.924 176.641 177.584 -0.031 0.000 1.138 33 A CA -0.479 51.543 52.037 -0.026 0.000 0.790 33 A CB 0.821 19.811 19.000 -0.017 0.000 1.206 33 A HN 0.758 nan 8.150 nan 0.000 0.470 34 I N 1.945 122.496 120.570 -0.032 0.000 2.478 34 I HA 0.243 4.412 4.170 -0.001 0.000 0.287 34 I C 0.026 176.116 176.117 -0.045 0.000 1.042 34 I CA -0.868 60.404 61.300 -0.046 0.000 1.067 34 I CB 2.266 40.229 38.000 -0.061 0.000 1.233 34 I HN 0.438 nan 8.210 nan 0.000 0.431 35 K N 3.758 124.130 120.400 -0.046 0.000 2.154 35 K HA 0.237 4.557 4.320 -0.001 0.000 0.264 35 K C 0.034 176.590 176.600 -0.074 0.000 1.008 35 K CA -0.842 55.419 56.287 -0.042 0.000 0.937 35 K CB 1.216 33.700 32.500 -0.026 0.000 1.002 35 K HN 0.622 nan 8.250 nan 0.000 0.469 36 K N 1.648 122.014 120.400 -0.055 0.000 2.530 36 K HA -0.167 4.153 4.320 -0.001 0.000 0.280 36 K C -0.595 175.945 176.600 -0.100 0.000 1.004 36 K CA 0.963 57.211 56.287 -0.065 0.000 1.071 36 K CB -0.065 32.425 32.500 -0.017 0.000 0.876 36 K HN 0.724 nan 8.250 nan 0.000 0.487 37 D N 2.036 122.312 120.400 -0.207 0.000 2.907 37 D HA -0.153 4.486 4.640 -0.001 0.000 0.226 37 D C -0.872 175.247 176.300 -0.302 0.000 1.141 37 D CA 1.185 55.039 54.000 -0.244 0.000 0.779 37 D CB -0.732 40.100 40.800 0.054 0.000 1.095 37 D HN 0.684 nan 8.370 nan 0.000 0.430 38 E N -0.919 119.026 120.200 -0.425 0.000 2.336 38 E HA 0.578 4.928 4.350 -0.001 0.000 0.267 38 E C -0.485 176.033 176.600 -0.138 0.000 0.906 38 E CA -0.881 55.423 56.400 -0.161 0.000 0.781 38 E CB 1.893 31.560 29.700 -0.055 0.000 1.261 38 E HN -0.022 nan 8.360 nan 0.000 0.436 39 F N 1.615 121.540 119.950 -0.041 0.000 2.450 39 F HA 0.588 5.114 4.527 -0.001 0.000 0.328 39 F C -0.685 175.132 175.800 0.028 0.000 1.068 39 F CA -0.358 57.672 58.000 0.050 0.000 1.007 39 F CB 1.176 40.258 39.000 0.136 0.000 1.251 39 F HN 0.230 nan 8.300 nan 0.000 0.492 40 K N 4.219 124.021 120.400 -0.996 0.000 2.575 40 K HA 0.307 4.626 4.320 -0.001 0.000 0.271 40 K C -2.177 173.958 176.600 -0.774 0.000 1.013 40 K CA -0.275 55.629 56.287 -0.639 0.000 0.939 40 K CB 0.673 33.020 32.500 -0.256 0.000 1.328 40 K HN 0.693 nan 8.250 nan 0.000 0.450 41 L N 4.831 125.751 121.223 -0.505 0.000 2.325 41 L HA 0.339 4.678 4.340 -0.001 0.000 0.284 41 L C -0.377 176.542 176.870 0.081 0.000 1.089 41 L CA -0.845 53.887 54.840 -0.179 0.000 0.836 41 L CB 0.889 42.916 42.059 -0.053 0.000 1.184 41 L HN 0.387 nan 8.230 nan 0.000 0.444 42 V N 7.080 127.091 119.914 0.162 0.000 2.408 42 V HA 0.212 4.332 4.120 -0.001 0.000 0.267 42 V C -1.769 174.481 176.094 0.259 0.000 1.047 42 V CA -1.525 60.889 62.300 0.191 0.000 0.937 42 V CB 0.867 32.794 31.823 0.172 0.000 0.999 42 V HN 0.602 nan 8.190 nan 0.000 0.472 43 P HA 0.174 nan 4.420 nan 0.000 0.271 43 P C 0.239 177.454 177.300 -0.142 0.000 1.216 43 P CA -0.036 62.968 63.100 -0.160 0.000 0.771 43 P CB 1.353 32.980 31.700 -0.122 0.000 0.864 44 L N 1.765 122.872 121.223 -0.193 0.000 2.640 44 L HA 0.232 4.571 4.340 -0.001 0.000 0.230 44 L C 1.737 178.557 176.870 -0.082 0.000 1.123 44 L CA 0.508 55.312 54.840 -0.059 0.000 0.900 44 L CB -0.614 41.481 42.059 0.060 0.000 1.146 44 L HN 0.654 nan 8.230 nan 0.000 0.484 45 G N 1.563 110.268 108.800 -0.158 0.000 2.225 45 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.267 45 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.267 45 G C 0.152 175.079 174.900 0.046 0.000 1.024 45 G CA 0.557 45.584 45.100 -0.120 0.000 0.784 45 G HN 0.342 nan 8.290 nan 0.000 0.507 46 V N -4.159 115.786 119.914 0.051 0.000 3.007 46 V HA 1.023 5.143 4.120 -0.001 0.000 0.311 46 V C -0.107 175.795 176.094 -0.321 0.000 1.120 46 V CA -0.558 61.609 62.300 -0.221 0.000 0.980 46 V CB 2.073 33.533 31.823 -0.605 0.000 1.033 46 V HN 1.895 nan 8.190 nan 0.000 0.429 47 A N 4.486 126.964 122.820 -0.570 0.000 2.449 47 A HA 0.985 5.305 4.320 -0.001 0.000 0.302 47 A C -0.830 176.464 177.584 -0.483 0.000 1.048 47 A CA -0.757 50.929 52.037 -0.585 0.000 0.708 47 A CB 1.939 20.366 19.000 -0.956 0.000 1.274 47 A HN 1.048 nan 8.150 nan 0.000 0.410 48 M N 0.810 120.256 119.600 -0.257 0.000 2.593 48 M HA 0.468 4.948 4.480 -0.001 0.000 0.290 48 M C -0.657 175.622 176.300 -0.036 0.000 1.244 48 M CA -0.361 54.825 55.300 -0.189 0.000 0.857 48 M CB 2.601 35.058 32.600 -0.238 0.000 1.738 48 M HN 0.789 nan 8.290 nan 0.000 0.461 49 E N 2.477 122.650 120.200 -0.044 0.000 2.101 49 E HA 0.493 4.843 4.350 -0.001 0.000 0.260 49 E C -1.544 175.070 176.600 0.023 0.000 0.897 49 E CA -0.359 56.038 56.400 -0.005 0.000 0.744 49 E CB 0.904 30.585 29.700 -0.031 0.000 1.140 49 E HN 0.567 nan 8.360 nan 0.000 0.419 50 L N 4.716 125.984 121.223 0.075 0.000 2.453 50 L HA 0.350 4.689 4.340 -0.001 0.000 0.261 50 L C -1.899 175.004 176.870 0.055 0.000 1.179 50 L CA -2.023 52.869 54.840 0.086 0.000 0.813 50 L CB 0.030 42.182 42.059 0.154 0.000 1.110 50 L HN 0.457 nan 8.230 nan 0.000 0.466 51 P HA 0.075 nan 4.420 nan 0.000 0.267 51 P C -0.323 177.049 177.300 0.120 0.000 1.200 51 P CA -0.003 63.082 63.100 -0.024 0.000 0.772 51 P CB 0.321 31.859 31.700 -0.270 0.000 0.855 52 E N 1.313 121.579 120.200 0.110 0.000 2.452 52 E HA 0.346 4.696 4.350 -0.001 0.000 0.261 52 E C 1.390 178.125 176.600 0.225 0.000 0.987 52 E CA 0.172 56.651 56.400 0.132 0.000 0.926 52 E CB -1.051 28.698 29.700 0.082 0.000 0.934 52 E HN 0.910 nan 8.360 nan 0.000 0.452 53 G N 0.478 109.366 108.800 0.147 0.000 2.162 53 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.260 53 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.260 53 G C 0.041 174.920 174.900 -0.035 0.000 0.976 53 G CA 0.692 45.830 45.100 0.063 0.000 0.655 53 G HN 0.746 nan 8.290 nan 0.000 0.533 54 Y N 0.612 120.917 120.300 0.008 0.000 2.587 54 Y HA 0.649 5.199 4.550 -0.001 0.000 0.337 54 Y C 0.486 176.392 175.900 0.010 0.000 1.065 54 Y CA -0.651 57.449 58.100 -0.000 0.000 1.126 54 Y CB 1.460 39.920 38.460 0.000 0.000 1.279 54 Y HN 0.429 nan 8.280 nan 0.000 0.489 55 E N 0.655 120.933 120.200 0.131 0.000 2.416 55 E HA 0.892 5.241 4.350 -0.001 0.000 0.273 55 E C -1.820 174.824 176.600 0.073 0.000 0.935 55 E CA -1.463 54.990 56.400 0.089 0.000 0.784 55 E CB 2.291 32.031 29.700 0.066 0.000 1.301 55 E HN 0.604 nan 8.360 nan 0.000 0.454 56 A N 1.462 124.339 122.820 0.095 0.000 2.340 56 A HA 0.565 4.885 4.320 -0.001 0.000 0.331 56 A C -1.277 176.446 177.584 0.232 0.000 1.140 56 A CA -0.592 51.529 52.037 0.141 0.000 0.801 56 A CB 0.794 19.913 19.000 0.199 0.000 1.234 56 A HN 0.697 nan 8.150 nan 0.000 0.469 57 H N -0.291 118.840 119.070 0.102 0.000 2.529 57 H HA 0.569 5.124 4.556 -0.001 0.000 0.348 57 H C -1.250 174.261 175.328 0.306 0.000 1.079 57 H CA -0.809 55.319 56.048 0.133 0.000 1.198 57 H CB 2.159 32.007 29.762 0.143 0.000 1.521 57 H HN 0.530 nan 8.280 nan 0.000 0.514 58 V N 5.014 125.183 119.914 0.424 0.000 2.588 58 V HA 0.622 4.741 4.120 -0.001 0.000 0.304 58 V C -0.869 175.491 176.094 0.442 0.000 1.042 58 V CA -0.449 62.157 62.300 0.510 0.000 0.877 58 V CB 1.311 33.373 31.823 0.398 0.000 0.996 58 V HN 0.582 nan 8.190 nan 0.000 0.425 59 V N 3.857 124.063 119.914 0.486 0.000 3.130 59 V HA 0.834 4.953 4.120 -0.001 0.000 0.310 59 V C -2.933 173.362 176.094 0.336 0.000 1.158 59 V CA -2.679 59.822 62.300 0.334 0.000 1.029 59 V CB 1.873 33.809 31.823 0.187 0.000 1.057 59 V HN 0.712 nan 8.190 nan 0.000 0.436 60 P HA 0.324 nan 4.420 nan 0.000 0.270 60 P C -0.581 176.805 177.300 0.142 0.000 1.223 60 P CA -0.132 63.143 63.100 0.291 0.000 0.785 60 P CB 0.352 32.248 31.700 0.327 0.000 0.923 61 R N 0.482 121.043 120.500 0.102 0.000 2.637 61 R HA 0.175 4.515 4.340 -0.001 0.000 0.269 61 R C 1.741 178.069 176.300 0.048 0.000 1.089 61 R CA -0.223 55.911 56.100 0.057 0.000 1.177 61 R CB -0.011 30.327 30.300 0.063 0.000 1.091 61 R HN 0.438 nan 8.270 nan 0.000 0.540 62 S N 0.434 116.139 115.700 0.008 0.000 2.374 62 S HA -0.158 4.311 4.470 -0.001 0.000 0.227 62 S C 1.519 176.141 174.600 0.037 0.000 1.037 62 S CA 2.037 60.243 58.200 0.010 0.000 1.024 62 S CB -0.113 63.077 63.200 -0.017 0.000 0.861 62 S HN 0.738 nan 8.310 nan 0.000 0.456 63 S N -0.560 115.155 115.700 0.025 0.000 2.634 63 S HA 0.150 4.620 4.470 -0.001 0.000 0.221 63 S C 1.336 175.931 174.600 -0.009 0.000 0.952 63 S CA 0.414 58.615 58.200 0.003 0.000 0.930 63 S CB -0.252 62.927 63.200 -0.035 0.000 0.780 63 S HN 0.453 nan 8.310 nan 0.000 0.498 64 T N 1.344 115.943 114.554 0.076 0.000 2.708 64 T HA -0.102 4.248 4.350 -0.001 0.000 0.266 64 T C 1.258 176.033 174.700 0.125 0.000 1.037 64 T CA 1.680 63.867 62.100 0.145 0.000 1.146 64 T CB -0.549 68.439 68.868 0.199 0.000 0.865 64 T HN 0.653 nan 8.240 nan 0.000 0.435 65 Y N 2.063 122.405 120.300 0.070 0.000 2.145 65 Y HA -0.189 4.361 4.550 -0.001 0.000 0.286 65 Y C 2.807 178.702 175.900 -0.010 0.000 1.145 65 Y CA 2.066 60.206 58.100 0.067 0.000 1.148 65 Y CB -0.389 38.112 38.460 0.069 0.000 0.981 65 Y HN 0.011 nan 8.280 nan 0.000 0.507 66 K N 0.665 121.042 120.400 -0.037 0.000 2.032 66 K HA -0.227 4.093 4.320 -0.001 0.000 0.209 66 K C 1.670 178.081 176.600 -0.316 0.000 1.048 66 K CA 2.232 58.435 56.287 -0.140 0.000 0.927 66 K CB -1.057 31.419 32.500 -0.042 0.000 0.712 66 K HN 0.774 nan 8.250 nan 0.000 0.441 67 N N -1.467 116.966 118.700 -0.445 0.000 2.135 67 N HA -0.004 4.735 4.740 -0.001 0.000 0.186 67 N C 1.189 176.105 175.510 -0.991 0.000 1.027 67 N CA 1.743 54.279 53.050 -0.856 0.000 0.849 67 N CB -0.044 37.617 38.487 -1.377 0.000 1.002 67 N HN 0.383 nan 8.380 nan 0.000 0.425 68 F N -1.133 118.742 119.950 -0.125 0.000 2.706 68 F HA 0.394 4.921 4.527 -0.001 0.000 0.313 68 F C 1.353 177.055 175.800 -0.163 0.000 1.096 68 F CA -0.369 57.561 58.000 -0.116 0.000 1.219 68 F CB 0.317 39.277 39.000 -0.067 0.000 1.051 68 F HN -0.096 nan 8.300 nan 0.000 0.568 69 G N 1.869 110.512 108.800 -0.261 0.000 2.283 69 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.280 69 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.280 69 G C -0.046 174.837 174.900 -0.028 0.000 1.029 69 G CA 0.463 45.306 45.100 -0.429 0.000 0.840 69 G HN 0.571 nan 8.290 nan 0.000 0.505 70 V N -2.207 117.809 119.914 0.169 0.000 2.960 70 V HA 0.922 5.042 4.120 -0.001 0.000 0.315 70 V C 0.390 176.751 176.094 0.444 0.000 1.087 70 V CA -1.187 61.303 62.300 0.317 0.000 0.982 70 V CB 2.231 34.249 31.823 0.326 0.000 1.039 70 V HN 0.959 nan 8.190 nan 0.000 0.437 71 I N -0.540 120.274 120.570 0.406 0.000 2.846 71 I HA 0.633 4.802 4.170 -0.001 0.000 0.307 71 I C -0.466 175.791 176.117 0.233 0.000 1.053 71 I CA -0.878 60.625 61.300 0.338 0.000 1.050 71 I CB 2.160 40.313 38.000 0.255 0.000 1.239 71 I HN 0.846 nan 8.210 nan 0.000 0.439 72 Q N 2.410 122.286 119.800 0.126 0.000 2.349 72 Q HA 0.204 4.543 4.340 -0.001 0.000 0.254 72 Q C 0.799 176.774 176.000 -0.042 0.000 0.980 72 Q CA -0.144 55.565 55.803 -0.157 0.000 0.924 72 Q CB 1.361 30.021 28.738 -0.129 0.000 1.209 72 Q HN 0.935 nan 8.270 nan 0.000 0.445 73 T N 0.736 115.287 114.554 -0.004 0.000 2.881 73 T HA -0.160 4.190 4.350 -0.001 0.000 0.270 73 T C 0.995 175.670 174.700 -0.041 0.000 1.068 73 T CA 1.445 63.552 62.100 0.012 0.000 1.131 73 T CB -0.142 68.766 68.868 0.066 0.000 0.871 73 T HN 0.716 nan 8.240 nan 0.000 0.479 74 N N 0.533 119.204 118.700 -0.049 0.000 2.268 74 N HA 0.176 4.916 4.740 -0.001 0.000 0.204 74 N C 0.743 176.227 175.510 -0.043 0.000 1.124 74 N CA 0.505 53.521 53.050 -0.056 0.000 0.838 74 N CB 0.146 38.596 38.487 -0.061 0.000 0.994 74 N HN 0.379 nan 8.380 nan 0.000 0.489 75 S N -0.426 115.258 115.700 -0.026 0.000 2.859 75 S HA -0.308 4.161 4.470 -0.001 0.000 0.245 75 S C 0.089 174.705 174.600 0.026 0.000 1.352 75 S CA 1.757 59.958 58.200 0.001 0.000 2.857 75 S CB -0.995 62.198 63.200 -0.012 0.000 1.421 75 S HN 0.696 nan 8.310 nan 0.000 0.495 76 M N 1.330 120.933 119.600 0.004 0.000 2.204 76 M HA 0.556 5.035 4.480 -0.001 0.000 0.293 76 M C -0.128 176.161 176.300 -0.019 0.000 0.994 76 M CA -0.132 55.184 55.300 0.027 0.000 0.925 76 M CB 1.724 34.322 32.600 -0.003 0.000 1.577 76 M HN 0.449 nan 8.290 nan 0.000 0.439 77 G N 3.019 111.830 108.800 0.017 0.000 2.467 77 G HA2 0.537 4.497 3.960 -0.001 0.000 0.257 77 G HA3 0.537 4.497 3.960 -0.001 0.000 0.257 77 G C -1.156 173.695 174.900 -0.081 0.000 1.227 77 G CA -0.420 44.649 45.100 -0.052 0.000 0.835 77 G HN 0.570 nan 8.290 nan 0.000 0.556 78 V N 3.867 123.696 119.914 -0.141 0.000 2.380 78 V HA 0.245 4.365 4.120 -0.001 0.000 0.286 78 V C -0.544 175.429 176.094 -0.203 0.000 1.015 78 V CA -0.783 61.453 62.300 -0.107 0.000 0.834 78 V CB 1.313 33.077 31.823 -0.100 0.000 1.009 78 V HN 0.539 nan 8.190 nan 0.000 0.428 79 I N 3.522 123.945 120.570 -0.244 0.000 2.307 79 I HA 0.349 4.518 4.170 -0.001 0.000 0.289 79 I C 0.233 176.286 176.117 -0.108 0.000 1.021 79 I CA -0.164 60.927 61.300 -0.350 0.000 1.224 79 I CB 1.201 38.782 38.000 -0.697 0.000 1.376 79 I HN 0.616 nan 8.210 nan 0.000 0.470 80 D N 4.296 124.658 120.400 -0.062 0.000 2.344 80 D HA 0.060 4.699 4.640 -0.001 0.000 0.244 80 D C 1.494 177.846 176.300 0.087 0.000 1.134 80 D CA -0.159 53.855 54.000 0.023 0.000 0.930 80 D CB 1.251 42.060 40.800 0.014 0.000 1.175 80 D HN 0.639 nan 8.370 nan 0.000 0.437 81 E N 0.336 120.590 120.200 0.090 0.000 2.160 81 E HA -0.259 4.091 4.350 -0.001 0.000 0.195 81 E C 1.490 178.148 176.600 0.096 0.000 0.991 81 E CA 1.418 57.880 56.400 0.104 0.000 0.810 81 E CB -0.342 29.415 29.700 0.095 0.000 0.742 81 E HN 0.371 nan 8.360 nan 0.000 0.466 82 S N 0.024 115.778 115.700 0.090 0.000 2.474 82 S HA -0.194 4.276 4.470 -0.001 0.000 0.235 82 S C 1.037 175.708 174.600 0.119 0.000 0.997 82 S CA 0.228 58.478 58.200 0.083 0.000 0.949 82 S CB -0.542 62.700 63.200 0.070 0.000 0.766 82 S HN 0.444 nan 8.310 nan 0.000 0.517 83 Y N 4.076 124.377 120.300 0.002 0.000 2.851 83 Y HA 0.318 4.868 4.550 -0.001 0.000 0.369 83 Y C 1.026 176.941 175.900 0.025 0.000 1.226 83 Y CA -0.902 57.199 58.100 0.001 0.000 1.949 83 Y CB -0.562 37.879 38.460 -0.032 0.000 2.059 83 Y HN 0.420 nan 8.280 nan 0.000 0.420 84 K N 0.542 120.895 120.400 -0.080 0.000 2.506 84 K HA 0.389 4.708 4.320 -0.001 0.000 0.204 84 K C 0.692 177.183 176.600 -0.182 0.000 1.045 84 K CA -0.196 56.027 56.287 -0.106 0.000 1.074 84 K CB 0.333 32.813 32.500 -0.032 0.000 0.842 84 K HN 0.463 nan 8.250 nan 0.000 0.514 85 G N 1.033 109.674 108.800 -0.265 0.000 2.594 85 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.243 85 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.243 85 G C -0.332 174.406 174.900 -0.270 0.000 1.229 85 G CA -0.322 44.643 45.100 -0.225 0.000 0.843 85 G HN 0.176 nan 8.290 nan 0.000 0.578 86 D N -0.831 119.458 120.400 -0.186 0.000 2.309 86 D HA -0.090 4.550 4.640 -0.001 0.000 0.212 86 D C 1.464 177.628 176.300 -0.228 0.000 0.968 86 D CA 1.028 54.917 54.000 -0.186 0.000 0.882 86 D CB 0.237 40.989 40.800 -0.080 0.000 0.918 86 D HN 0.362 nan 8.370 nan 0.000 0.503 87 N N -0.200 118.389 118.700 -0.185 0.000 2.351 87 N HA 0.044 4.784 4.740 -0.001 0.000 0.254 87 N C -1.187 174.250 175.510 -0.121 0.000 1.241 87 N CA -0.119 52.906 53.050 -0.041 0.000 0.883 87 N CB 0.634 39.192 38.487 0.119 0.000 1.202 87 N HN -0.153 nan 8.380 nan 0.000 0.512 88 D N 0.402 120.531 120.400 -0.450 0.000 2.741 88 D HA 0.114 4.753 4.640 -0.001 0.000 0.233 88 D C -0.460 175.635 176.300 -0.342 0.000 1.160 88 D CA -0.038 53.571 54.000 -0.652 0.000 1.003 88 D CB -0.403 39.634 40.800 -1.272 0.000 1.064 88 D HN 0.199 nan 8.370 nan 0.000 0.503 89 F N 0.107 120.174 119.950 0.195 0.000 2.410 89 F HA 0.292 4.819 4.527 -0.001 0.000 0.334 89 F C 0.814 176.912 175.800 0.497 0.000 1.134 89 F CA -0.623 57.518 58.000 0.236 0.000 1.227 89 F CB 0.688 39.689 39.000 0.001 0.000 1.194 89 F HN 0.063 nan 8.300 nan 0.000 0.571 90 W N 2.145 123.499 121.300 0.089 0.000 2.381 90 W HA 0.535 5.194 4.660 -0.000 0.000 0.329 90 W C -1.015 175.357 176.519 -0.244 0.000 1.157 90 W CA -1.019 56.368 57.345 0.069 0.000 1.240 90 W CB 0.240 29.704 29.460 0.008 0.000 1.199 90 W HN 0.110 nan 8.180 nan 0.000 0.579 91 F N 1.505 121.655 119.950 0.334 0.000 2.599 91 F HA 0.420 4.947 4.527 -0.001 0.000 0.311 91 F C -0.950 175.000 175.800 0.251 0.000 1.076 91 F CA -1.528 56.623 58.000 0.251 0.000 0.937 91 F CB 1.485 40.586 39.000 0.170 0.000 1.282 91 F HN 0.052 nan 8.300 nan 0.000 0.460 92 F N 5.458 125.568 119.950 0.266 0.000 2.347 92 F HA 0.545 5.072 4.527 -0.001 0.000 0.366 92 F C -2.530 173.349 175.800 0.132 0.000 1.107 92 F CA -2.740 55.367 58.000 0.178 0.000 1.058 92 F CB 1.333 40.410 39.000 0.129 0.000 1.236 92 F HN 0.081 nan 8.300 nan 0.000 0.456 93 P HA 0.187 nan 4.420 nan 0.000 0.274 93 P C -1.150 175.941 177.300 -0.349 0.000 1.291 93 P CA 0.118 63.121 63.100 -0.163 0.000 0.815 93 P CB 0.924 32.717 31.700 0.155 0.000 0.897 94 A N 4.637 127.254 122.820 -0.338 0.000 2.304 94 A HA 0.488 4.808 4.320 -0.001 0.000 0.323 94 A C -1.411 176.216 177.584 0.072 0.000 1.195 94 A CA -0.691 51.310 52.037 -0.060 0.000 0.826 94 A CB 0.727 19.843 19.000 0.194 0.000 1.184 94 A HN 0.541 nan 8.150 nan 0.000 0.496 95 Y N 2.494 122.887 120.300 0.155 0.000 2.328 95 Y HA 0.550 5.100 4.550 -0.001 0.000 0.333 95 Y C 0.213 176.215 175.900 0.171 0.000 0.958 95 Y CA -0.558 57.671 58.100 0.214 0.000 1.167 95 Y CB 1.225 39.825 38.460 0.232 0.000 1.151 95 Y HN 0.871 nan 8.280 nan 0.000 0.470 96 A N 6.091 128.764 122.820 -0.244 0.000 2.328 96 A HA 0.377 4.697 4.320 -0.001 0.000 0.284 96 A C -0.174 177.338 177.584 -0.120 0.000 1.160 96 A CA -0.470 51.503 52.037 -0.106 0.000 0.818 96 A CB 0.388 19.325 19.000 -0.104 0.000 1.087 96 A HN 0.833 nan 8.150 nan 0.000 0.504 97 L N 2.048 123.328 121.223 0.096 0.000 2.611 97 L HA 0.221 4.560 4.340 -0.001 0.000 0.229 97 L C 1.042 177.962 176.870 0.084 0.000 1.137 97 L CA 1.007 55.944 54.840 0.162 0.000 0.901 97 L CB -1.962 40.291 42.059 0.323 0.000 1.098 97 L HN 0.975 nan 8.230 nan 0.000 0.456 98 R N -3.143 117.367 120.500 0.016 0.000 2.765 98 R HA 0.233 4.573 4.340 -0.001 0.000 0.277 98 R C -1.444 174.845 176.300 -0.020 0.000 1.028 98 R CA -0.876 55.224 56.100 0.000 0.000 0.860 98 R CB 0.412 30.712 30.300 0.000 0.000 1.270 98 R HN -0.261 nan 8.270 nan 0.000 0.484 99 D N 1.023 121.414 120.400 -0.015 0.000 2.493 99 D HA 0.253 4.893 4.640 -0.001 0.000 0.240 99 D C -0.511 175.784 176.300 -0.008 0.000 1.142 99 D CA 1.170 55.162 54.000 -0.014 0.000 0.872 99 D CB 1.319 42.114 40.800 -0.008 0.000 1.173 99 D HN 0.505 nan 8.370 nan 0.000 0.467 100 T N 1.449 116.002 114.554 -0.001 0.000 2.821 100 T HA 0.514 4.863 4.350 -0.001 0.000 0.306 100 T C -1.532 173.183 174.700 0.024 0.000 1.313 100 T CA -0.849 61.267 62.100 0.026 0.000 1.012 100 T CB 1.017 69.916 68.868 0.052 0.000 1.298 100 T HN 0.221 nan 8.240 nan 0.000 0.502 101 K N 2.888 123.318 120.400 0.051 0.000 2.541 101 K HA 0.546 4.866 4.320 -0.001 0.000 0.250 101 K C -1.017 175.593 176.600 0.016 0.000 0.950 101 K CA -0.616 55.682 56.287 0.020 0.000 0.805 101 K CB 1.916 34.426 32.500 0.018 0.000 1.166 101 K HN 0.486 nan 8.250 nan 0.000 0.430 102 I N 3.084 123.600 120.570 -0.091 0.000 2.392 102 I HA 0.291 4.461 4.170 -0.001 0.000 0.295 102 I C 0.077 176.099 176.117 -0.159 0.000 0.985 102 I CA -0.974 60.172 61.300 -0.256 0.000 1.221 102 I CB 1.074 38.827 38.000 -0.411 0.000 1.366 102 I HN 0.230 nan 8.210 nan 0.000 0.467 103 K N 5.106 125.423 120.400 -0.138 0.000 2.110 103 K HA 0.290 4.610 4.320 -0.001 0.000 0.263 103 K C -0.289 176.257 176.600 -0.090 0.000 0.975 103 K CA -0.867 55.377 56.287 -0.073 0.000 0.895 103 K CB 1.448 33.938 32.500 -0.016 0.000 1.060 103 K HN 0.476 nan 8.250 nan 0.000 0.448 104 K N 0.387 120.749 120.400 -0.063 0.000 2.491 104 K HA -0.034 4.285 4.320 -0.001 0.000 0.279 104 K C 0.697 177.268 176.600 -0.048 0.000 1.026 104 K CA 1.433 57.685 56.287 -0.058 0.000 1.070 104 K CB -0.148 32.327 32.500 -0.043 0.000 0.887 104 K HN 0.796 nan 8.250 nan 0.000 0.481 105 G N 3.215 111.984 108.800 -0.050 0.000 2.195 105 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.246 105 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.246 105 G C -0.443 174.440 174.900 -0.028 0.000 0.984 105 G CA 0.115 45.197 45.100 -0.031 0.000 0.633 105 G HN 0.724 nan 8.290 nan 0.000 0.525 106 D N 1.123 121.485 120.400 -0.063 0.000 2.383 106 D HA 0.363 5.002 4.640 -0.001 0.000 0.252 106 D C 1.043 177.304 176.300 -0.065 0.000 1.166 106 D CA 0.013 53.982 54.000 -0.050 0.000 0.879 106 D CB 0.444 41.134 40.800 -0.183 0.000 1.164 106 D HN 0.358 nan 8.370 nan 0.000 0.462 107 R N 2.749 123.270 120.500 0.035 0.000 2.296 107 R HA 0.187 4.527 4.340 -0.001 0.000 0.323 107 R C 1.156 177.477 176.300 0.035 0.000 1.067 107 R CA 0.022 56.144 56.100 0.036 0.000 0.946 107 R CB 0.468 30.812 30.300 0.074 0.000 0.991 107 R HN 0.553 nan 8.270 nan 0.000 0.448 108 I N -1.228 119.278 120.570 -0.107 0.000 4.288 108 I HA 0.217 4.386 4.170 -0.001 0.000 0.331 108 I C 0.422 176.353 176.117 -0.310 0.000 1.322 108 I CA -0.426 60.725 61.300 -0.248 0.000 1.149 108 I CB 0.488 38.124 38.000 -0.607 0.000 1.112 108 I HN 0.517 nan 8.210 nan 0.000 0.403 109 C N 0.590 119.817 119.300 -0.121 0.000 3.316 109 C HA 0.821 5.281 4.460 -0.001 0.000 0.360 109 C C -1.159 173.963 174.990 0.220 0.000 1.560 109 C CA -0.542 58.513 59.018 0.061 0.000 1.229 109 C CB 1.343 29.176 27.740 0.156 0.000 1.823 109 C HN 0.628 nan 8.230 nan 0.000 0.440 110 Q N 0.671 120.687 119.800 0.360 0.000 2.511 110 Q HA 0.869 5.208 4.340 -0.001 0.000 0.289 110 Q C -1.226 175.234 176.000 0.766 0.000 1.021 110 Q CA -0.548 55.542 55.803 0.479 0.000 0.785 110 Q CB 2.334 31.296 28.738 0.373 0.000 1.472 110 Q HN 1.441 nan 8.270 nan 0.000 0.411 111 F N -1.137 119.127 119.950 0.524 0.000 2.685 111 F HA 0.871 5.398 4.527 -0.001 0.000 0.315 111 F C -1.586 174.156 175.800 -0.096 0.000 1.126 111 F CA -0.990 57.229 58.000 0.364 0.000 0.950 111 F CB 1.774 41.013 39.000 0.398 0.000 1.360 111 F HN 0.932 nan 8.300 nan 0.000 0.469 112 R N 1.740 121.961 120.500 -0.466 0.000 2.716 112 R HA 0.776 5.116 4.340 -0.001 0.000 0.271 112 R C -1.750 174.397 176.300 -0.255 0.000 1.028 112 R CA -0.978 54.657 56.100 -0.776 0.000 0.883 112 R CB 1.897 31.285 30.300 -1.520 0.000 1.250 112 R HN 1.017 nan 8.270 nan 0.000 0.465 113 I N -1.174 119.287 120.570 -0.182 0.000 2.947 113 I HA 0.727 4.897 4.170 -0.001 0.000 0.314 113 I C -0.560 175.513 176.117 -0.074 0.000 1.028 113 I CA -1.331 59.960 61.300 -0.015 0.000 1.077 113 I CB 2.137 40.206 38.000 0.115 0.000 1.274 113 I HN 0.703 nan 8.210 nan 0.000 0.485 114 M N 2.316 121.920 119.600 0.008 0.000 2.562 114 M HA 0.418 4.898 4.480 -0.001 0.000 0.281 114 M C -0.792 175.375 176.300 -0.223 0.000 1.195 114 M CA -0.551 54.703 55.300 -0.077 0.000 0.888 114 M CB 2.074 34.503 32.600 -0.286 0.000 1.731 114 M HN 0.885 nan 8.290 nan 0.000 0.493 115 K N 3.006 123.114 120.400 -0.487 0.000 2.382 115 K HA 0.332 4.651 4.320 -0.001 0.000 0.275 115 K C -0.527 175.855 176.600 -0.363 0.000 1.009 115 K CA 0.187 55.990 56.287 -0.806 0.000 0.970 115 K CB -0.118 32.022 32.500 -0.601 0.000 0.934 115 K HN 0.694 nan 8.250 nan 0.000 0.479 116 K N 1.021 121.243 120.400 -0.295 0.000 2.187 116 K HA 0.248 4.568 4.320 -0.001 0.000 0.247 116 K C 1.044 177.585 176.600 -0.099 0.000 1.019 116 K CA -0.216 55.995 56.287 -0.127 0.000 0.893 116 K CB 0.494 32.945 32.500 -0.082 0.000 1.025 116 K HN 0.866 nan 8.250 nan 0.000 0.500 117 M N 0.460 120.032 119.600 -0.046 0.000 2.252 117 M HA 0.186 4.665 4.480 -0.001 0.000 0.333 117 M C -2.200 174.076 176.300 -0.040 0.000 1.111 117 M CA -1.175 54.104 55.300 -0.035 0.000 1.140 117 M CB -0.234 32.358 32.600 -0.013 0.000 1.538 117 M HN 0.193 nan 8.290 nan 0.000 0.448 118 P HA 0.221 nan 4.420 nan 0.000 0.270 118 P C -1.029 176.258 177.300 -0.021 0.000 1.223 118 P CA -0.270 62.811 63.100 -0.031 0.000 0.785 118 P CB 0.381 32.067 31.700 -0.024 0.000 0.923 119 A N 1.666 124.475 122.820 -0.018 0.000 2.488 119 A HA 0.459 4.779 4.320 -0.001 0.000 0.249 119 A C 0.263 177.841 177.584 -0.010 0.000 1.083 119 A CA -0.138 51.891 52.037 -0.013 0.000 0.768 119 A CB -0.509 18.484 19.000 -0.010 0.000 1.017 119 A HN 0.444 nan 8.150 nan 0.000 0.496 120 V N -0.271 119.637 119.914 -0.009 0.000 3.046 120 V HA 0.731 4.851 4.120 -0.001 0.000 0.316 120 V C -0.954 175.136 176.094 -0.006 0.000 1.104 120 V CA -1.133 61.163 62.300 -0.008 0.000 1.006 120 V CB 2.150 33.969 31.823 -0.008 0.000 1.058 120 V HN 0.645 nan 8.190 nan 0.000 0.440 121 D N 2.294 122.690 120.400 -0.006 0.000 2.349 121 D HA 0.571 5.210 4.640 -0.001 0.000 0.232 121 D C -0.754 175.543 176.300 -0.005 0.000 1.071 121 D CA 0.047 54.044 54.000 -0.005 0.000 0.832 121 D CB 1.557 42.354 40.800 -0.004 0.000 1.086 121 D HN 0.477 nan 8.370 nan 0.000 0.504 122 L N 4.058 125.278 121.223 -0.006 0.000 2.295 122 L HA 0.256 4.596 4.340 -0.001 0.000 0.288 122 L C -0.292 176.575 176.870 -0.005 0.000 1.079 122 L CA -0.146 54.691 54.840 -0.006 0.000 0.830 122 L CB 0.406 42.461 42.059 -0.007 0.000 1.200 122 L HN 0.264 nan 8.230 nan 0.000 0.438 123 I N 3.367 123.934 120.570 -0.005 0.000 2.307 123 I HA 0.204 4.373 4.170 -0.001 0.000 0.289 123 I C 0.623 176.738 176.117 -0.005 0.000 1.021 123 I CA -0.488 60.809 61.300 -0.004 0.000 1.224 123 I CB 0.997 38.994 38.000 -0.004 0.000 1.376 123 I HN 0.630 nan 8.210 nan 0.000 0.470 124 E N 6.421 126.618 120.200 -0.005 0.000 2.392 124 E HA 0.378 4.727 4.350 -0.001 0.000 0.264 124 E C -0.723 175.874 176.600 -0.005 0.000 1.024 124 E CA -0.335 56.062 56.400 -0.005 0.000 0.903 124 E CB 1.160 30.857 29.700 -0.005 0.000 0.963 124 E HN 0.495 nan 8.360 nan 0.000 0.432 125 V N 0.815 120.726 119.914 -0.005 0.000 3.156 125 V HA 0.434 4.553 4.120 -0.001 0.000 0.311 125 V C -0.472 175.619 176.094 -0.004 0.000 1.208 125 V CA -0.573 61.725 62.300 -0.004 0.000 1.063 125 V CB 1.961 33.782 31.823 -0.004 0.000 1.098 125 V HN 0.730 nan 8.190 nan 0.000 0.452 126 D N -0.118 120.279 120.400 -0.004 0.000 2.449 126 D HA 0.476 5.115 4.640 -0.001 0.000 0.210 126 D C 0.780 177.078 176.300 -0.004 0.000 1.094 126 D CA 1.135 55.132 54.000 -0.004 0.000 0.846 126 D CB 0.681 41.479 40.800 -0.004 0.000 1.003 126 D HN 0.992 nan 8.370 nan 0.000 0.504 127 R N 0.185 120.683 120.500 -0.004 0.000 2.626 127 R HA 0.757 5.096 4.340 -0.001 0.000 0.274 127 R C -1.557 174.741 176.300 -0.004 0.000 1.031 127 R CA -0.585 55.513 56.100 -0.004 0.000 0.898 127 R CB 0.416 30.714 30.300 -0.003 0.000 1.222 127 R HN 0.041 nan 8.270 nan 0.000 0.455 128 L N 0.000 121.221 121.223 -0.004 0.000 2.949 128 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 128 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 128 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 128 L HN 0.000 nan 8.230 nan 0.000 0.502