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 3lyn_1_B DATA FIRST_RESID 11 DATA SEQUENCE INKAYEVTMK IQIISGFDRQ LTAWLRVHGR RLTNNQKKTL FFVNRRYMQT DATA SEQUENCE HWQNYMLWVK RKIKALGRPA AVGDYTRLGA EIGRRVDMVF FYNFLSGRKM DATA SEQUENCE IPPYSAYMAK LNALRPADVP VKNH 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.139 176.117 0.038 0.000 1.063 11 I CA 0.000 61.363 61.300 0.106 0.000 1.566 11 I CB 0.000 38.096 38.000 0.160 0.000 1.214 12 N N 5.979 124.634 118.700 -0.075 0.000 2.444 12 N HA 0.086 4.826 4.740 -0.000 0.000 0.255 12 N C 0.592 176.002 175.510 -0.167 0.000 1.255 12 N CA -0.252 52.681 53.050 -0.194 0.000 0.933 12 N CB 0.767 39.011 38.487 -0.404 0.000 1.143 12 N HN 0.647 nan 8.380 nan 0.000 0.453 13 K N 1.240 121.558 120.400 -0.138 0.000 2.044 13 K HA -0.101 4.219 4.320 -0.000 0.000 0.210 13 K C 1.734 178.281 176.600 -0.088 0.000 1.049 13 K CA 1.949 58.184 56.287 -0.087 0.000 0.927 13 K CB -0.980 31.475 32.500 -0.075 0.000 0.713 13 K HN 0.694 nan 8.250 nan 0.000 0.443 14 A N -0.517 122.202 122.820 -0.168 0.000 1.933 14 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 14 A C 1.972 179.576 177.584 0.034 0.000 1.175 14 A CA 1.475 53.454 52.037 -0.097 0.000 0.628 14 A CB -0.815 18.095 19.000 -0.149 0.000 0.814 14 A HN 0.403 nan 8.150 nan 0.000 0.444 15 Y N -0.097 120.110 120.300 -0.155 0.000 2.263 15 Y HA -0.099 4.451 4.550 0.000 0.000 0.292 15 Y C 2.356 178.226 175.900 -0.051 0.000 1.130 15 Y CA 0.612 58.556 58.100 -0.259 0.000 1.179 15 Y CB -0.956 37.032 38.460 -0.787 0.000 0.998 15 Y HN 0.615 nan 8.280 nan 0.000 0.532 16 E N 0.286 120.586 120.200 0.167 0.000 2.058 16 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 16 E C 2.142 178.848 176.600 0.176 0.000 0.997 16 E CA 1.904 58.456 56.400 0.254 0.000 0.801 16 E CB -0.142 29.640 29.700 0.137 0.000 0.746 16 E HN 0.210 nan 8.360 nan 0.000 0.450 17 V N 0.534 120.500 119.914 0.086 0.000 2.295 17 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 17 V C 2.617 178.764 176.094 0.089 0.000 1.049 17 V CA 2.158 64.491 62.300 0.055 0.000 1.024 17 V CB -0.784 31.054 31.823 0.025 0.000 0.648 17 V HN 0.451 nan 8.190 nan 0.000 0.447 18 T N -0.826 113.800 114.554 0.119 0.000 2.833 18 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 18 T C 1.821 176.599 174.700 0.130 0.000 1.054 18 T CA 1.571 63.740 62.100 0.115 0.000 1.135 18 T CB -0.206 68.741 68.868 0.130 0.000 0.869 18 T HN 0.337 nan 8.240 nan 0.000 0.466 19 M N 0.158 119.876 119.600 0.197 0.000 2.132 19 M HA -0.023 4.457 4.480 -0.000 0.000 0.263 19 M C 2.412 178.831 176.300 0.197 0.000 1.065 19 M CA 1.566 56.998 55.300 0.219 0.000 1.122 19 M CB -0.290 32.508 32.600 0.331 0.000 1.365 19 M HN 0.185 nan 8.290 nan 0.000 0.411 20 K N 0.677 121.202 120.400 0.207 0.000 2.057 20 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 20 K C 1.826 178.446 176.600 0.034 0.000 1.049 20 K CA 1.249 57.599 56.287 0.106 0.000 0.931 20 K CB -0.284 32.214 32.500 -0.003 0.000 0.714 20 K HN 0.328 nan 8.250 nan 0.000 0.440 21 I N 1.330 121.922 120.570 0.037 0.000 2.179 21 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 21 I C 2.558 178.673 176.117 -0.003 0.000 1.088 21 I CA 1.221 62.531 61.300 0.018 0.000 1.357 21 I CB -0.236 37.781 38.000 0.028 0.000 1.051 21 I HN 0.200 nan 8.210 nan 0.000 0.409 22 Q N 0.392 120.192 119.800 -0.001 0.000 2.119 22 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 22 Q C 2.327 178.258 176.000 -0.114 0.000 0.972 22 Q CA 1.493 57.278 55.803 -0.031 0.000 0.847 22 Q CB -0.196 28.537 28.738 -0.009 0.000 0.903 22 Q HN 0.577 nan 8.270 nan 0.000 0.433 23 I N 0.356 120.820 120.570 -0.176 0.000 2.202 23 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 23 I C 2.279 178.059 176.117 -0.563 0.000 1.091 23 I CA 0.983 62.005 61.300 -0.463 0.000 1.368 23 I CB -0.275 37.458 38.000 -0.445 0.000 1.058 23 I HN 0.100 nan 8.210 nan 0.000 0.410 24 I N 0.069 120.483 120.570 -0.261 0.000 2.226 24 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 24 I C 2.614 178.726 176.117 -0.008 0.000 1.100 24 I CA 1.191 62.428 61.300 -0.104 0.000 1.374 24 I CB -0.276 37.726 38.000 0.004 0.000 1.057 24 I HN 0.157 nan 8.210 nan 0.000 0.413 25 S N 0.703 116.391 115.700 -0.020 0.000 2.368 25 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 25 S C 2.113 176.745 174.600 0.053 0.000 1.030 25 S CA 1.452 59.671 58.200 0.032 0.000 0.999 25 S CB -0.707 62.503 63.200 0.017 0.000 0.844 25 S HN 0.644 nan 8.310 nan 0.000 0.459 26 G N 1.081 109.878 108.800 -0.004 0.000 2.418 26 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 26 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 26 G C 1.100 176.124 174.900 0.206 0.000 1.158 26 G CA 0.531 45.663 45.100 0.054 0.000 0.771 26 G HN 0.408 nan 8.290 nan 0.000 0.545 27 F N 1.784 121.736 119.950 0.003 0.000 2.134 27 F HA -0.002 4.525 4.527 -0.000 0.000 0.299 27 F C 2.365 178.207 175.800 0.069 0.000 1.097 27 F CA 0.706 58.707 58.000 0.001 0.000 1.264 27 F CB -0.833 38.161 39.000 -0.010 0.000 1.001 27 F HN 0.120 nan 8.300 nan 0.000 0.479 28 D N -0.307 120.280 120.400 0.310 0.000 2.144 28 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 28 D C 2.461 178.916 176.300 0.259 0.000 0.984 28 D CA 0.949 55.148 54.000 0.331 0.000 0.834 28 D CB -0.251 40.758 40.800 0.348 0.000 0.955 28 D HN 0.203 nan 8.370 nan 0.000 0.465 29 R N 0.131 120.745 120.500 0.191 0.000 2.075 29 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 29 R C 2.374 178.757 176.300 0.138 0.000 1.126 29 R CA 0.882 57.070 56.100 0.147 0.000 0.963 29 R CB -0.058 30.305 30.300 0.106 0.000 0.858 29 R HN 0.323 nan 8.270 nan 0.000 0.435 30 Q N 0.358 120.245 119.800 0.145 0.000 2.096 30 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 30 Q C 2.152 178.264 176.000 0.185 0.000 0.982 30 Q CA 1.271 57.161 55.803 0.145 0.000 0.850 30 Q CB -0.216 28.578 28.738 0.094 0.000 0.901 30 Q HN 0.188 nan 8.270 nan 0.000 0.422 31 L N 0.652 121.928 121.223 0.087 0.000 2.017 31 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 31 L C 2.136 178.975 176.870 -0.052 0.000 1.073 31 L CA 2.039 56.721 54.840 -0.265 0.000 0.745 31 L CB -0.939 40.693 42.059 -0.711 0.000 0.894 31 L HN 0.086 nan 8.230 nan 0.000 0.432 32 T N 0.047 114.644 114.554 0.073 0.000 2.759 32 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 32 T C 1.876 176.655 174.700 0.131 0.000 1.042 32 T CA 1.430 63.623 62.100 0.155 0.000 1.140 32 T CB -0.518 68.468 68.868 0.197 0.000 0.864 32 T HN 0.570 nan 8.240 nan 0.000 0.455 33 A N 0.379 123.283 122.820 0.140 0.000 1.855 33 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 33 A C 2.052 179.740 177.584 0.173 0.000 1.191 33 A CA 1.483 53.600 52.037 0.133 0.000 0.613 33 A CB -1.272 17.806 19.000 0.131 0.000 0.829 33 A HN 0.714 nan 8.150 nan 0.000 0.442 34 W N 0.585 121.906 121.300 0.034 0.000 2.350 34 W HA -0.156 4.504 4.660 -0.000 0.000 0.289 34 W C 1.604 178.169 176.519 0.077 0.000 1.215 34 W CA 1.741 59.143 57.345 0.095 0.000 1.236 34 W CB -0.148 29.359 29.460 0.079 0.000 1.130 34 W HN 0.264 nan 8.180 nan 0.000 0.541 35 L N 0.648 122.010 121.223 0.231 0.000 2.201 35 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 35 L C 2.708 179.525 176.870 -0.090 0.000 1.105 35 L CA 1.009 55.893 54.840 0.074 0.000 0.775 35 L CB -0.661 41.471 42.059 0.122 0.000 0.913 35 L HN -0.049 nan 8.230 nan 0.000 0.440 36 R N -0.580 119.883 120.500 -0.062 0.000 2.096 36 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 36 R C 2.053 178.234 176.300 -0.199 0.000 1.127 36 R CA 1.278 57.322 56.100 -0.094 0.000 0.968 36 R CB -0.636 29.633 30.300 -0.052 0.000 0.861 36 R HN 0.295 nan 8.270 nan 0.000 0.440 37 V N -0.410 119.311 119.914 -0.321 0.000 2.379 37 V HA -0.116 4.004 4.120 -0.000 0.000 0.243 37 V C 1.069 176.693 176.094 -0.783 0.000 1.035 37 V CA 1.570 63.533 62.300 -0.561 0.000 1.035 37 V CB -0.432 30.953 31.823 -0.730 0.000 0.673 37 V HN 0.317 nan 8.190 nan 0.000 0.457 38 H N -0.586 118.064 119.070 -0.700 0.000 2.672 38 H HA 0.390 4.946 4.556 -0.000 0.000 0.277 38 H C 1.765 176.761 175.328 -0.554 0.000 1.074 38 H CA 0.613 56.160 56.048 -0.835 0.000 1.173 38 H CB 0.535 29.197 29.762 -1.832 0.000 1.558 38 H HN 0.408 nan 8.280 nan 0.000 0.539 39 G N 0.334 108.974 108.800 -0.268 0.000 3.159 39 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.232 39 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.232 39 G C 1.638 176.508 174.900 -0.050 0.000 1.116 39 G CA -0.133 44.919 45.100 -0.081 0.000 0.767 39 G HN 0.236 nan 8.290 nan 0.000 0.547 40 R N 1.006 121.454 120.500 -0.086 0.000 2.103 40 R HA -0.033 4.307 4.340 -0.000 0.000 0.242 40 R C 1.635 177.915 176.300 -0.032 0.000 1.142 40 R CA 1.312 57.376 56.100 -0.060 0.000 0.960 40 R CB -0.251 30.002 30.300 -0.078 0.000 0.858 40 R HN 0.161 nan 8.270 nan 0.000 0.439 41 R N 0.549 121.033 120.500 -0.026 0.000 2.609 41 R HA 0.285 4.625 4.340 -0.000 0.000 0.326 41 R C -0.404 175.902 176.300 0.009 0.000 1.090 41 R CA -0.188 55.907 56.100 -0.008 0.000 1.072 41 R CB 0.295 30.590 30.300 -0.009 0.000 1.330 41 R HN 0.230 nan 8.270 nan 0.000 0.572 42 L N 0.852 122.086 121.223 0.019 0.000 2.399 42 L HA 0.296 4.636 4.340 -0.000 0.000 0.265 42 L C 1.142 178.025 176.870 0.022 0.000 1.089 42 L CA -0.593 54.267 54.840 0.034 0.000 0.802 42 L CB 1.358 43.455 42.059 0.062 0.000 1.180 42 L HN 0.077 nan 8.230 nan 0.000 0.454 43 T N -2.630 111.935 114.554 0.019 0.000 2.816 43 T HA 0.131 4.481 4.350 -0.000 0.000 0.282 43 T C 0.941 175.641 174.700 0.000 0.000 0.993 43 T CA -0.711 61.395 62.100 0.010 0.000 0.994 43 T CB 0.704 69.578 68.868 0.011 0.000 1.025 43 T HN 0.461 nan 8.240 nan 0.000 0.529 44 N N 1.222 119.917 118.700 -0.008 0.000 2.166 44 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 44 N C 1.660 177.118 175.510 -0.087 0.000 1.019 44 N CA 0.914 53.948 53.050 -0.027 0.000 0.856 44 N CB -0.801 37.673 38.487 -0.022 0.000 0.993 44 N HN 0.544 nan 8.380 nan 0.000 0.426 45 N N 1.238 119.894 118.700 -0.072 0.000 2.069 45 N HA -0.120 4.620 4.740 -0.000 0.000 0.191 45 N C 1.670 177.097 175.510 -0.137 0.000 1.031 45 N CA 0.965 53.943 53.050 -0.121 0.000 0.852 45 N CB -0.303 38.198 38.487 0.023 0.000 1.018 45 N HN 0.456 nan 8.380 nan 0.000 0.423 46 Q N 0.449 120.226 119.800 -0.038 0.000 2.079 46 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 46 Q C 1.844 177.834 176.000 -0.017 0.000 0.974 46 Q CA 1.149 56.950 55.803 -0.003 0.000 0.840 46 Q CB -0.007 28.747 28.738 0.026 0.000 0.898 46 Q HN 0.383 nan 8.270 nan 0.000 0.430 47 K N 0.885 121.277 120.400 -0.013 0.000 2.026 47 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 47 K C 1.991 178.628 176.600 0.062 0.000 1.048 47 K CA 1.260 57.561 56.287 0.023 0.000 0.929 47 K CB -0.056 32.499 32.500 0.092 0.000 0.713 47 K HN 0.052 nan 8.250 nan 0.000 0.439 48 K N 0.272 120.618 120.400 -0.089 0.000 2.103 48 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 48 K C 2.164 178.683 176.600 -0.136 0.000 1.048 48 K CA 1.619 57.762 56.287 -0.239 0.000 0.930 48 K CB -0.162 31.748 32.500 -0.984 0.000 0.716 48 K HN 0.133 nan 8.250 nan 0.000 0.444 49 T N 1.762 116.253 114.554 -0.104 0.000 2.788 49 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 49 T C 1.767 176.635 174.700 0.278 0.000 1.044 49 T CA 0.992 63.232 62.100 0.233 0.000 1.139 49 T CB -0.102 68.883 68.868 0.196 0.000 0.867 49 T HN 0.124 nan 8.240 nan 0.000 0.454 50 L N -0.460 120.805 121.223 0.071 0.000 2.156 50 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 50 L C 2.197 179.002 176.870 -0.109 0.000 1.095 50 L CA 1.008 55.809 54.840 -0.065 0.000 0.770 50 L CB -0.532 41.315 42.059 -0.355 0.000 0.914 50 L HN 0.202 nan 8.230 nan 0.000 0.439 51 F N -0.405 119.579 119.950 0.057 0.000 2.134 51 F HA -0.272 4.255 4.527 0.000 0.000 0.299 51 F C 2.376 178.277 175.800 0.169 0.000 1.097 51 F CA 1.678 59.734 58.000 0.092 0.000 1.264 51 F CB -0.743 38.297 39.000 0.067 0.000 1.001 51 F HN 0.021 nan 8.300 nan 0.000 0.479 52 F N 0.306 120.425 119.950 0.282 0.000 2.126 52 F HA -0.204 4.323 4.527 0.000 0.000 0.299 52 F C 2.139 178.072 175.800 0.223 0.000 1.096 52 F CA 1.319 59.462 58.000 0.238 0.000 1.255 52 F CB -0.921 38.216 39.000 0.227 0.000 0.997 52 F HN -0.210 nan 8.300 nan 0.000 0.479 53 V N 1.389 121.277 119.914 -0.044 0.000 2.392 53 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 53 V C 2.235 178.317 176.094 -0.022 0.000 1.059 53 V CA 2.220 64.465 62.300 -0.091 0.000 1.051 53 V CB -0.923 31.040 31.823 0.233 0.000 0.658 53 V HN 0.410 nan 8.190 nan 0.000 0.455 54 N N 0.194 118.948 118.700 0.090 0.000 2.104 54 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 54 N C 1.974 177.657 175.510 0.289 0.000 1.024 54 N CA 1.446 54.634 53.050 0.231 0.000 0.853 54 N CB -0.332 38.333 38.487 0.296 0.000 1.008 54 N HN 0.495 nan 8.380 nan 0.000 0.424 55 R N 0.236 120.809 120.500 0.121 0.000 2.075 55 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 55 R C 2.209 178.531 176.300 0.037 0.000 1.126 55 R CA 0.929 57.083 56.100 0.090 0.000 0.963 55 R CB -0.152 30.186 30.300 0.063 0.000 0.858 55 R HN 0.065 nan 8.270 nan 0.000 0.435 56 R N 0.210 120.607 120.500 -0.173 0.000 2.081 56 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 56 R C 1.855 178.167 176.300 0.020 0.000 1.131 56 R CA 1.562 57.564 56.100 -0.164 0.000 0.960 56 R CB -0.843 29.163 30.300 -0.490 0.000 0.856 56 R HN 0.254 nan 8.270 nan 0.000 0.436 57 Y N 0.258 120.535 120.300 -0.038 0.000 2.128 57 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 57 Y C 2.378 178.474 175.900 0.327 0.000 1.154 57 Y CA 2.474 60.604 58.100 0.051 0.000 1.149 57 Y CB -0.253 38.104 38.460 -0.171 0.000 0.976 57 Y HN 0.148 nan 8.280 nan 0.000 0.505 58 M N -0.276 119.676 119.600 0.586 0.000 2.086 58 M HA -0.325 4.155 4.480 -0.000 0.000 0.261 58 M C 2.049 178.592 176.300 0.405 0.000 1.067 58 M CA 2.038 57.692 55.300 0.590 0.000 1.116 58 M CB -0.201 32.632 32.600 0.388 0.000 1.348 58 M HN 0.360 nan 8.290 nan 0.000 0.407 59 Q N -0.488 119.441 119.800 0.215 0.000 2.061 59 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 59 Q C 1.892 177.938 176.000 0.076 0.000 0.984 59 Q CA 2.459 58.328 55.803 0.111 0.000 0.846 59 Q CB -0.443 28.317 28.738 0.038 0.000 0.902 59 Q HN 0.720 nan 8.270 nan 0.000 0.421 60 T N -3.026 111.520 114.554 -0.013 0.000 3.085 60 T HA -0.073 4.277 4.350 -0.000 0.000 0.263 60 T C 0.827 175.272 174.700 -0.425 0.000 1.127 60 T CA 0.972 62.948 62.100 -0.208 0.000 1.103 60 T CB -0.119 68.553 68.868 -0.327 0.000 0.921 60 T HN 0.300 nan 8.240 nan 0.000 0.510 61 H N -1.402 117.509 119.070 -0.265 0.000 2.549 61 H HA 0.328 4.884 4.556 -0.000 0.000 0.279 61 H C 1.364 176.344 175.328 -0.581 0.000 1.018 61 H CA -0.727 54.994 56.048 -0.545 0.000 1.175 61 H CB -0.144 29.098 29.762 -0.867 0.000 1.485 61 H HN 0.379 nan 8.280 nan 0.000 0.543 62 W N 1.882 123.038 121.300 -0.240 0.000 2.338 62 W HA -0.233 4.427 4.660 0.000 0.000 0.304 62 W C 2.084 178.563 176.519 -0.067 0.000 1.212 62 W CA 1.927 59.225 57.345 -0.077 0.000 1.264 62 W CB 0.029 29.486 29.460 -0.005 0.000 1.142 62 W HN 0.354 nan 8.180 nan 0.000 0.512 63 Q N 0.606 120.393 119.800 -0.022 0.000 2.119 63 Q HA -0.204 4.136 4.340 -0.000 0.000 0.201 63 Q C 1.725 177.649 176.000 -0.126 0.000 0.972 63 Q CA 1.704 57.468 55.803 -0.065 0.000 0.847 63 Q CB -0.742 27.989 28.738 -0.011 0.000 0.903 63 Q HN 0.463 nan 8.270 nan 0.000 0.433 64 N N -0.762 117.829 118.700 -0.182 0.000 2.120 64 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 64 N C 1.532 177.031 175.510 -0.019 0.000 1.024 64 N CA 1.257 54.232 53.050 -0.126 0.000 0.852 64 N CB -0.147 38.235 38.487 -0.176 0.000 1.003 64 N HN 0.285 nan 8.380 nan 0.000 0.424 65 Y N 0.750 121.002 120.300 -0.080 0.000 2.293 65 Y HA 0.005 4.555 4.550 -0.000 0.000 0.291 65 Y C 2.280 178.110 175.900 -0.117 0.000 1.137 65 Y CA 0.531 58.577 58.100 -0.091 0.000 1.202 65 Y CB -0.399 37.929 38.460 -0.220 0.000 0.990 65 Y HN 0.080 nan 8.280 nan 0.000 0.537 66 M N -0.556 118.938 119.600 -0.176 0.000 2.175 66 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 66 M C 2.140 178.431 176.300 -0.015 0.000 1.063 66 M CA 1.312 56.509 55.300 -0.171 0.000 1.119 66 M CB -1.320 31.127 32.600 -0.255 0.000 1.377 66 M HN 0.287 nan 8.290 nan 0.000 0.415 67 L N -2.447 118.789 121.223 0.022 0.000 2.093 67 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 67 L C 2.399 179.326 176.870 0.095 0.000 1.085 67 L CA 0.968 55.837 54.840 0.049 0.000 0.755 67 L CB -0.797 41.292 42.059 0.051 0.000 0.904 67 L HN 0.355 nan 8.230 nan 0.000 0.435 68 W N 0.574 121.863 121.300 -0.018 0.000 2.358 68 W HA -0.169 4.491 4.660 -0.000 0.000 0.303 68 W C 2.273 178.767 176.519 -0.042 0.000 1.208 68 W CA 1.489 58.827 57.345 -0.011 0.000 1.274 68 W CB -0.299 29.178 29.460 0.029 0.000 1.138 68 W HN -0.216 nan 8.180 nan 0.000 0.515 69 V N 1.341 121.255 119.914 -0.000 0.000 2.343 69 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 69 V C 2.381 178.320 176.094 -0.258 0.000 1.051 69 V CA 2.272 64.432 62.300 -0.232 0.000 1.036 69 V CB -0.911 30.902 31.823 -0.018 0.000 0.654 69 V HN 0.001 nan 8.190 nan 0.000 0.451 70 K N 0.170 120.499 120.400 -0.119 0.000 2.063 70 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 70 K C 2.196 178.706 176.600 -0.150 0.000 1.048 70 K CA 1.285 57.518 56.287 -0.090 0.000 0.928 70 K CB -0.440 32.043 32.500 -0.028 0.000 0.713 70 K HN 0.270 nan 8.250 nan 0.000 0.442 71 R N 0.914 121.301 120.500 -0.187 0.000 2.075 71 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 71 R C 1.906 178.023 176.300 -0.305 0.000 1.126 71 R CA 1.127 57.103 56.100 -0.206 0.000 0.963 71 R CB -0.536 29.657 30.300 -0.177 0.000 0.858 71 R HN 0.160 nan 8.270 nan 0.000 0.435 72 K N 0.667 120.759 120.400 -0.513 0.000 2.097 72 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 72 K C 2.039 178.413 176.600 -0.377 0.000 1.049 72 K CA 0.767 56.726 56.287 -0.546 0.000 0.933 72 K CB -0.205 31.770 32.500 -0.875 0.000 0.717 72 K HN 0.136 nan 8.250 nan 0.000 0.442 73 I N 1.375 121.737 120.570 -0.347 0.000 2.353 73 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 73 I C 2.139 178.150 176.117 -0.177 0.000 1.119 73 I CA 0.965 62.099 61.300 -0.277 0.000 1.417 73 I CB -0.680 37.167 38.000 -0.254 0.000 1.078 73 I HN 0.143 nan 8.210 nan 0.000 0.421 74 K N 0.852 121.162 120.400 -0.150 0.000 2.152 74 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 74 K C 1.803 178.341 176.600 -0.103 0.000 1.048 74 K CA 1.451 57.677 56.287 -0.102 0.000 0.933 74 K CB 0.024 32.474 32.500 -0.083 0.000 0.721 74 K HN 0.270 nan 8.250 nan 0.000 0.447 75 A N 0.913 123.653 122.820 -0.133 0.000 2.251 75 A HA 0.003 4.323 4.320 -0.000 0.000 0.209 75 A C 1.729 179.244 177.584 -0.116 0.000 1.187 75 A CA 0.123 52.089 52.037 -0.118 0.000 0.823 75 A CB -0.107 18.812 19.000 -0.134 0.000 0.846 75 A HN 0.139 nan 8.150 nan 0.000 0.486 76 L N -0.582 120.563 121.223 -0.130 0.000 2.093 76 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 76 L C 1.728 178.546 176.870 -0.086 0.000 1.085 76 L CA 2.461 57.226 54.840 -0.124 0.000 0.755 76 L CB -1.151 40.819 42.059 -0.148 0.000 0.904 76 L HN 0.716 nan 8.230 nan 0.000 0.435 77 G N 0.421 109.178 108.800 -0.071 0.000 2.141 77 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.231 77 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.231 77 G C 0.298 175.173 174.900 -0.043 0.000 0.984 77 G CA 0.463 45.532 45.100 -0.051 0.000 0.660 77 G HN 0.631 nan 8.290 nan 0.000 0.525 78 R N -1.825 118.646 120.500 -0.047 0.000 2.765 78 R HA 0.566 4.906 4.340 -0.000 0.000 0.277 78 R C -3.293 172.986 176.300 -0.035 0.000 1.028 78 R CA -1.389 54.690 56.100 -0.035 0.000 0.860 78 R CB -0.230 30.050 30.300 -0.033 0.000 1.270 78 R HN 0.025 nan 8.270 nan 0.000 0.484 79 P HA 0.158 nan 4.420 nan 0.000 0.266 79 P C -0.705 176.591 177.300 -0.008 0.000 1.195 79 P CA -0.112 62.988 63.100 0.001 0.000 0.768 79 P CB 0.719 32.433 31.700 0.023 0.000 0.838 80 A N 1.975 124.794 122.820 -0.001 0.000 2.304 80 A HA 0.675 4.995 4.320 -0.000 0.000 0.271 80 A C 0.068 177.677 177.584 0.042 0.000 1.091 80 A CA 0.276 52.288 52.037 -0.042 0.000 0.812 80 A CB 0.203 19.136 19.000 -0.112 0.000 1.056 80 A HN 0.638 nan 8.150 nan 0.000 0.489 81 A N 0.114 122.933 122.820 -0.003 0.000 2.552 81 A HA 0.621 4.941 4.320 -0.000 0.000 0.288 81 A C 0.826 178.417 177.584 0.012 0.000 1.193 81 A CA 0.242 52.321 52.037 0.069 0.000 0.713 81 A CB 0.298 19.340 19.000 0.068 0.000 1.305 81 A HN 1.744 nan 8.150 nan 0.000 0.424 82 V N 0.834 120.823 119.914 0.125 0.000 2.490 82 V HA -0.063 4.057 4.120 -0.000 0.000 0.250 82 V C 2.133 178.276 176.094 0.082 0.000 1.061 82 V CA 3.245 65.620 62.300 0.125 0.000 1.064 82 V CB -0.788 31.189 31.823 0.257 0.000 0.670 82 V HN 1.227 nan 8.190 nan 0.000 0.461 83 G N -0.583 108.244 108.800 0.045 0.000 2.442 83 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 83 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 83 G C 1.267 176.146 174.900 -0.035 0.000 1.141 83 G CA 1.001 46.109 45.100 0.014 0.000 0.763 83 G HN 0.592 nan 8.290 nan 0.000 0.554 84 D N -0.064 120.277 120.400 -0.099 0.000 2.117 84 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 84 D C 2.071 178.192 176.300 -0.298 0.000 0.982 84 D CA 0.832 54.694 54.000 -0.231 0.000 0.828 84 D CB -0.249 40.338 40.800 -0.355 0.000 0.967 84 D HN 0.450 nan 8.370 nan 0.000 0.464 85 Y N 1.484 121.659 120.300 -0.208 0.000 2.242 85 Y HA -0.130 4.420 4.550 0.000 0.000 0.291 85 Y C 2.781 178.645 175.900 -0.059 0.000 1.137 85 Y CA 1.097 59.101 58.100 -0.159 0.000 1.181 85 Y CB -0.632 37.691 38.460 -0.228 0.000 0.989 85 Y HN -0.089 nan 8.280 nan 0.000 0.527 86 T N -0.090 114.521 114.554 0.095 0.000 2.720 86 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 86 T C 1.985 176.700 174.700 0.025 0.000 1.037 86 T CA 1.601 63.740 62.100 0.064 0.000 1.144 86 T CB -0.235 68.664 68.868 0.053 0.000 0.864 86 T HN 0.282 nan 8.240 nan 0.000 0.444 87 R N 0.505 121.001 120.500 -0.007 0.000 2.075 87 R HA 0.020 4.360 4.340 -0.000 0.000 0.232 87 R C 2.377 178.677 176.300 -0.000 0.000 1.126 87 R CA 1.131 57.221 56.100 -0.017 0.000 0.963 87 R CB -0.379 29.894 30.300 -0.046 0.000 0.858 87 R HN 0.363 nan 8.270 nan 0.000 0.435 88 L N -0.408 120.802 121.223 -0.022 0.000 2.093 88 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 88 L C 2.563 179.501 176.870 0.113 0.000 1.085 88 L CA 1.279 56.157 54.840 0.062 0.000 0.755 88 L CB -0.607 41.408 42.059 -0.073 0.000 0.904 88 L HN 0.438 nan 8.230 nan 0.000 0.435 89 G N -0.448 108.384 108.800 0.054 0.000 2.422 89 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 89 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 89 G C 1.751 176.620 174.900 -0.052 0.000 1.146 89 G CA 0.755 45.856 45.100 0.001 0.000 0.769 89 G HN 0.457 nan 8.290 nan 0.000 0.547 90 A N 0.673 123.483 122.820 -0.017 0.000 1.969 90 A HA 0.053 4.373 4.320 -0.000 0.000 0.218 90 A C 2.142 179.708 177.584 -0.031 0.000 1.169 90 A CA 1.779 53.800 52.037 -0.027 0.000 0.635 90 A CB -0.267 18.730 19.000 -0.004 0.000 0.810 90 A HN 0.456 nan 8.150 nan 0.000 0.445 91 E N -0.246 119.954 120.200 -0.000 0.000 2.047 91 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 91 E C 1.857 178.393 176.600 -0.108 0.000 0.987 91 E CA 1.138 57.541 56.400 0.005 0.000 0.799 91 E CB -0.278 29.503 29.700 0.136 0.000 0.752 91 E HN 0.683 nan 8.360 nan 0.000 0.449 92 I N 1.065 121.520 120.570 -0.192 0.000 2.163 92 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 92 I C 2.574 178.567 176.117 -0.207 0.000 1.085 92 I CA 1.306 62.375 61.300 -0.384 0.000 1.347 92 I CB -0.620 37.014 38.000 -0.611 0.000 1.044 92 I HN 0.184 nan 8.210 nan 0.000 0.408 93 G N 0.205 108.887 108.800 -0.196 0.000 2.475 93 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 93 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 93 G C 1.863 176.806 174.900 0.072 0.000 1.125 93 G CA 0.749 45.778 45.100 -0.118 0.000 0.755 93 G HN 0.299 nan 8.290 nan 0.000 0.565 94 R N -0.671 119.827 120.500 -0.004 0.000 2.090 94 R HA 0.206 4.546 4.340 -0.000 0.000 0.219 94 R C 2.714 178.986 176.300 -0.047 0.000 1.100 94 R CA 0.409 56.504 56.100 -0.008 0.000 0.991 94 R CB 0.027 30.318 30.300 -0.015 0.000 0.893 94 R HN 0.210 nan 8.270 nan 0.000 0.443 95 R N -0.370 120.079 120.500 -0.085 0.000 2.189 95 R HA 0.164 4.504 4.340 -0.000 0.000 0.203 95 R C 0.265 176.461 176.300 -0.173 0.000 1.012 95 R CA -0.013 56.013 56.100 -0.124 0.000 1.015 95 R CB 0.440 30.656 30.300 -0.140 0.000 0.938 95 R HN -0.036 nan 8.270 nan 0.000 0.472 96 V N 2.477 122.286 119.914 -0.175 0.000 2.788 96 V HA -0.109 4.011 4.120 -0.000 0.000 0.307 96 V C 0.005 175.867 176.094 -0.387 0.000 1.069 96 V CA 0.543 62.701 62.300 -0.237 0.000 1.173 96 V CB 0.832 32.546 31.823 -0.182 0.000 0.925 96 V HN 0.117 nan 8.190 nan 0.000 0.492 97 D N 4.508 124.648 120.400 -0.433 0.000 2.500 97 D HA 0.256 4.896 4.640 -0.000 0.000 0.219 97 D C 0.948 176.734 176.300 -0.857 0.000 1.137 97 D CA -0.385 53.200 54.000 -0.692 0.000 0.946 97 D CB 0.639 40.814 40.800 -1.041 0.000 1.022 97 D HN 0.346 nan 8.370 nan 0.000 0.518 98 M N 2.022 121.042 119.600 -0.968 0.000 2.358 98 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 98 M C 1.704 177.156 176.300 -1.413 0.000 1.064 98 M CA 0.640 55.132 55.300 -1.347 0.000 1.093 98 M CB -0.379 31.381 32.600 -1.400 0.000 1.401 98 M HN 0.308 nan 8.290 nan 0.000 0.440 99 V N -0.075 119.278 119.914 -0.935 0.000 2.427 99 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 99 V C 2.112 177.984 176.094 -0.370 0.000 1.051 99 V CA 1.420 63.374 62.300 -0.577 0.000 1.048 99 V CB -0.841 30.828 31.823 -0.258 0.000 0.666 99 V HN 0.198 nan 8.190 nan 0.000 0.456 100 F N -0.990 118.817 119.950 -0.239 0.000 2.293 100 F HA -0.066 4.461 4.527 -0.000 0.000 0.300 100 F C 2.034 177.763 175.800 -0.118 0.000 1.086 100 F CA 0.641 58.566 58.000 -0.125 0.000 1.375 100 F CB -1.100 37.846 39.000 -0.091 0.000 1.045 100 F HN 0.183 nan 8.300 nan 0.000 0.516 101 F N -0.723 119.046 119.950 -0.301 0.000 2.219 101 F HA -0.114 4.413 4.527 -0.000 0.000 0.294 101 F C 2.133 177.824 175.800 -0.181 0.000 1.086 101 F CA 1.003 58.861 58.000 -0.237 0.000 1.330 101 F CB -0.621 38.135 39.000 -0.408 0.000 1.047 101 F HN -0.144 nan 8.300 nan 0.000 0.495 102 Y N 0.287 120.362 120.300 -0.375 0.000 2.224 102 Y HA -0.188 4.362 4.550 0.000 0.000 0.289 102 Y C 2.322 177.927 175.900 -0.492 0.000 1.146 102 Y CA 0.994 58.656 58.100 -0.731 0.000 1.182 102 Y CB -1.618 35.866 38.460 -1.626 0.000 0.983 102 Y HN 0.077 nan 8.280 nan 0.000 0.524 103 N N -0.373 118.282 118.700 -0.075 0.000 2.166 103 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 103 N C 1.781 177.329 175.510 0.063 0.000 1.019 103 N CA 1.095 54.220 53.050 0.124 0.000 0.856 103 N CB -0.809 37.787 38.487 0.182 0.000 0.993 103 N HN 0.375 nan 8.380 nan 0.000 0.426 104 F N 1.418 121.267 119.950 -0.168 0.000 2.113 104 F HA 0.008 4.535 4.527 -0.000 0.000 0.297 104 F C 2.002 177.661 175.800 -0.236 0.000 1.103 104 F CA 0.987 58.866 58.000 -0.202 0.000 1.248 104 F CB -0.268 38.567 39.000 -0.275 0.000 0.999 104 F HN -0.078 nan 8.300 nan 0.000 0.475 105 L N -0.891 120.123 121.223 -0.348 0.000 2.005 105 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 105 L C 2.758 179.505 176.870 -0.204 0.000 1.072 105 L CA 1.594 56.228 54.840 -0.343 0.000 0.744 105 L CB -1.126 40.789 42.059 -0.240 0.000 0.895 105 L HN 0.179 nan 8.230 nan 0.000 0.433 106 S N -0.069 115.583 115.700 -0.080 0.000 2.368 106 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 106 S C 1.976 176.578 174.600 0.004 0.000 1.030 106 S CA 1.330 59.555 58.200 0.041 0.000 0.999 106 S CB -0.431 62.935 63.200 0.276 0.000 0.844 106 S HN 0.546 nan 8.310 nan 0.000 0.459 107 G N 1.303 110.088 108.800 -0.024 0.000 2.432 107 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 107 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 107 G C 1.400 176.239 174.900 -0.103 0.000 1.135 107 G CA 0.356 45.434 45.100 -0.037 0.000 0.767 107 G HN 0.383 nan 8.290 nan 0.000 0.550 108 R N 0.093 120.466 120.500 -0.212 0.000 2.393 108 R HA 0.182 4.522 4.340 -0.000 0.000 0.244 108 R C 0.455 176.664 176.300 -0.152 0.000 0.920 108 R CA -0.210 55.754 56.100 -0.227 0.000 1.076 108 R CB -0.077 29.974 30.300 -0.414 0.000 1.119 108 R HN 0.394 nan 8.270 nan 0.000 0.524 109 K N 0.673 121.010 120.400 -0.105 0.000 3.077 109 K HA -0.147 4.173 4.320 -0.000 0.000 0.264 109 K C 0.155 176.714 176.600 -0.068 0.000 1.008 109 K CA 0.677 56.928 56.287 -0.059 0.000 0.740 109 K CB -0.656 31.822 32.500 -0.036 0.000 1.273 109 K HN 0.081 nan 8.250 nan 0.000 0.477 110 M N 0.322 119.858 119.600 -0.108 0.000 2.685 110 M HA 0.249 4.729 4.480 -0.000 0.000 0.355 110 M C 0.082 176.367 176.300 -0.026 0.000 1.197 110 M CA -0.203 55.050 55.300 -0.078 0.000 0.947 110 M CB 0.097 32.614 32.600 -0.137 0.000 1.346 110 M HN 0.140 nan 8.290 nan 0.000 0.516 111 I N 3.236 123.800 120.570 -0.008 0.000 2.598 111 I HA 0.060 4.230 4.170 -0.000 0.000 0.284 111 I C -1.651 174.509 176.117 0.072 0.000 1.140 111 I CA -1.311 60.014 61.300 0.042 0.000 1.420 111 I CB 0.139 38.164 38.000 0.042 0.000 1.387 111 I HN 0.013 nan 8.210 nan 0.000 0.553 112 P HA 0.129 nan 4.420 nan 0.000 0.270 112 P C -2.410 174.950 177.300 0.101 0.000 1.223 112 P CA -1.033 62.137 63.100 0.117 0.000 0.785 112 P CB -0.361 31.439 31.700 0.166 0.000 0.923 113 P HA -0.008 nan 4.420 nan 0.000 0.272 113 P C -0.850 176.504 177.300 0.090 0.000 1.223 113 P CA -0.022 63.126 63.100 0.081 0.000 0.784 113 P CB 0.287 32.021 31.700 0.057 0.000 0.923 114 Y N 2.014 122.281 120.300 -0.056 0.000 2.531 114 Y HA 0.142 4.692 4.550 0.000 0.000 0.347 114 Y C 0.171 175.982 175.900 -0.147 0.000 1.024 114 Y CA 0.182 58.210 58.100 -0.120 0.000 1.306 114 Y CB -0.069 38.353 38.460 -0.063 0.000 1.149 114 Y HN 0.240 nan 8.280 nan 0.000 0.527 115 S N 4.138 119.547 115.700 -0.486 0.000 2.651 115 S HA 0.570 5.040 4.470 -0.000 0.000 0.291 115 S C 1.136 175.380 174.600 -0.593 0.000 1.141 115 S CA -0.353 57.591 58.200 -0.427 0.000 1.027 115 S CB 1.631 64.677 63.200 -0.256 0.000 1.043 115 S HN 0.873 nan 8.310 nan 0.000 0.530 116 A N 1.386 124.021 122.820 -0.307 0.000 1.903 116 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 116 A C 1.876 179.328 177.584 -0.220 0.000 1.191 116 A CA 2.373 54.268 52.037 -0.236 0.000 0.638 116 A CB -1.333 17.613 19.000 -0.089 0.000 0.823 116 A HN 1.012 nan 8.150 nan 0.000 0.451 117 Y N -1.527 118.651 120.300 -0.204 0.000 2.333 117 Y HA -0.059 4.491 4.550 -0.000 0.000 0.290 117 Y C 2.030 177.814 175.900 -0.193 0.000 1.144 117 Y CA 1.446 59.457 58.100 -0.148 0.000 1.228 117 Y CB -0.626 37.774 38.460 -0.101 0.000 0.985 117 Y HN 0.236 nan 8.280 nan 0.000 0.542 118 M N 0.779 119.720 119.600 -1.098 0.000 2.156 118 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 118 M C 2.625 178.689 176.300 -0.393 0.000 1.067 118 M CA 1.503 56.174 55.300 -1.049 0.000 1.131 118 M CB -0.408 31.321 32.600 -1.452 0.000 1.368 118 M HN 0.461 nan 8.290 nan 0.000 0.416 119 A N 0.584 123.065 122.820 -0.566 0.000 1.933 119 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 119 A C 2.129 179.689 177.584 -0.041 0.000 1.175 119 A CA 1.578 53.484 52.037 -0.218 0.000 0.628 119 A CB -0.521 18.312 19.000 -0.277 0.000 0.814 119 A HN 0.400 nan 8.150 nan 0.000 0.444 120 K N -1.053 119.308 120.400 -0.064 0.000 2.057 120 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 120 K C 1.893 178.540 176.600 0.079 0.000 1.049 120 K CA 1.470 57.769 56.287 0.019 0.000 0.931 120 K CB -0.342 32.181 32.500 0.038 0.000 0.714 120 K HN 0.409 nan 8.250 nan 0.000 0.440 121 L N 1.663 122.963 121.223 0.129 0.000 2.156 121 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 121 L C 1.531 178.514 176.870 0.189 0.000 1.095 121 L CA 1.576 56.535 54.840 0.200 0.000 0.770 121 L CB -0.378 41.891 42.059 0.349 0.000 0.914 121 L HN 0.100 nan 8.230 nan 0.000 0.439 122 N N -0.246 118.582 118.700 0.213 0.000 2.381 122 N HA -0.041 4.699 4.740 -0.000 0.000 0.182 122 N C 1.675 177.256 175.510 0.119 0.000 1.025 122 N CA 1.142 54.313 53.050 0.202 0.000 0.888 122 N CB -0.092 38.556 38.487 0.269 0.000 0.965 122 N HN 0.498 nan 8.380 nan 0.000 0.438 123 A N 0.259 123.136 122.820 0.094 0.000 2.072 123 A HA 0.145 4.465 4.320 -0.000 0.000 0.216 123 A C 0.969 178.582 177.584 0.049 0.000 1.156 123 A CA -0.001 52.072 52.037 0.060 0.000 0.701 123 A CB -0.178 18.850 19.000 0.047 0.000 0.816 123 A HN 0.149 nan 8.150 nan 0.000 0.458 124 L N 0.721 121.979 121.223 0.058 0.000 2.467 124 L HA 0.130 4.470 4.340 -0.000 0.000 0.270 124 L C 0.553 177.444 176.870 0.036 0.000 1.205 124 L CA -0.399 54.467 54.840 0.044 0.000 0.828 124 L CB 0.303 42.390 42.059 0.046 0.000 1.101 124 L HN 0.299 nan 8.230 nan 0.000 0.479 125 R N 2.554 123.068 120.500 0.023 0.000 2.537 125 R HA 0.063 4.403 4.340 -0.000 0.000 0.280 125 R C -1.550 174.760 176.300 0.017 0.000 1.058 125 R CA -1.398 54.713 56.100 0.018 0.000 1.057 125 R CB 0.189 30.496 30.300 0.011 0.000 0.973 125 R HN 0.371 nan 8.270 nan 0.000 0.438 126 P HA -0.261 nan 4.420 nan 0.000 0.217 126 P C 0.875 178.171 177.300 -0.006 0.000 1.151 126 P CA 1.701 64.809 63.100 0.013 0.000 0.849 126 P CB 0.151 31.861 31.700 0.017 0.000 0.787 127 A N -0.585 122.233 122.820 -0.003 0.000 2.076 127 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 127 A C 1.613 179.178 177.584 -0.030 0.000 1.160 127 A CA 1.839 53.868 52.037 -0.013 0.000 0.653 127 A CB -0.963 18.035 19.000 -0.002 0.000 0.801 127 A HN 0.135 nan 8.150 nan 0.000 0.455 128 D N -0.770 119.618 120.400 -0.020 0.000 2.369 128 D HA 0.173 4.813 4.640 -0.000 0.000 0.211 128 D C -0.043 176.240 176.300 -0.029 0.000 1.077 128 D CA 0.010 53.997 54.000 -0.023 0.000 0.842 128 D CB 0.300 41.098 40.800 -0.004 0.000 0.947 128 D HN 0.125 nan 8.370 nan 0.000 0.509 129 V N 4.402 124.293 119.914 -0.037 0.000 2.485 129 V HA 0.068 4.188 4.120 -0.000 0.000 0.287 129 V C -1.904 174.132 176.094 -0.097 0.000 1.022 129 V CA -0.913 61.365 62.300 -0.037 0.000 1.067 129 V CB 0.599 32.409 31.823 -0.022 0.000 0.967 129 V HN -0.001 nan 8.190 nan 0.000 0.479 130 P HA 0.298 nan 4.420 nan 0.000 0.271 130 P C -0.647 176.541 177.300 -0.188 0.000 1.216 130 P CA 0.146 63.187 63.100 -0.099 0.000 0.771 130 P CB 1.296 32.991 31.700 -0.008 0.000 0.864 131 V N -0.062 119.639 119.914 -0.354 0.000 3.160 131 V HA 0.571 4.691 4.120 -0.000 0.000 0.310 131 V C -0.360 175.448 176.094 -0.477 0.000 1.181 131 V CA -1.426 60.569 62.300 -0.508 0.000 1.047 131 V CB 2.057 33.172 31.823 -1.180 0.000 1.068 131 V HN 0.144 nan 8.190 nan 0.000 0.441 132 K N 2.057 122.293 120.400 -0.274 0.000 2.150 132 K HA 0.436 4.756 4.320 -0.000 0.000 0.261 132 K C -0.013 176.521 176.600 -0.109 0.000 1.127 132 K CA 0.359 56.596 56.287 -0.084 0.000 0.989 132 K CB -0.035 32.546 32.500 0.135 0.000 1.475 132 K HN 0.779 nan 8.250 nan 0.000 0.391 133 N N 0.406 118.786 118.700 -0.533 0.000 2.008 133 N HA -0.003 4.737 4.740 -0.000 0.000 0.228 133 N C -0.512 174.901 175.510 -0.163 0.000 1.375 133 N CA -0.005 52.952 53.050 -0.156 0.000 0.856 133 N CB 0.336 38.787 38.487 -0.060 0.000 1.096 133 N HN 0.478 nan 8.380 nan 0.000 0.489 134 H N 0.000 119.084 119.070 0.023 0.000 2.539 134 H HA 0.000 4.556 4.556 0.000 0.000 0.296 134 H CA 0.000 56.053 56.048 0.009 0.000 1.023 134 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 134 H HN 0.000 nan 8.280 nan 0.000 0.496