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 2egi_1_D DATA FIRST_RESID 3 DATA SEQUENCE FIYRRRVQFY ETDAQGIVHH SNYFRYFEEA RGEFLRSKGF PYSKMRDMGL DATA SEQUENCE EVVLLNAYCE YKKPLFYDDV FEVHLNLEEL SRFTFTFSYI VFKEDIAVAK DATA SEQUENCE ANTKHCMVKN GKIVSIPKEV LEVLK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.801 175.800 0.002 0.000 0.967 3 F CA 0.000 58.041 58.000 0.068 0.000 1.383 3 F CB 0.000 39.111 39.000 0.184 0.000 1.145 4 I N 6.499 126.504 120.570 -0.942 0.000 2.330 4 I HA 0.238 4.408 4.170 -0.000 0.000 0.289 4 I C -1.457 174.225 176.117 -0.724 0.000 1.001 4 I CA -0.921 59.947 61.300 -0.719 0.000 1.193 4 I CB 1.332 38.974 38.000 -0.597 0.000 1.345 4 I HN 0.542 nan 8.210 nan 0.000 0.461 5 Y N 7.475 127.546 120.300 -0.382 0.000 2.334 5 Y HA 0.480 5.030 4.550 -0.000 0.000 0.336 5 Y C -0.302 175.490 175.900 -0.180 0.000 0.960 5 Y CA -0.921 57.075 58.100 -0.174 0.000 1.164 5 Y CB 0.753 39.280 38.460 0.111 0.000 1.155 5 Y HN 0.454 nan 8.280 nan 0.000 0.478 6 R N 5.784 125.855 120.500 -0.716 0.000 2.349 6 R HA 0.614 4.954 4.340 -0.000 0.000 0.299 6 R C -0.559 175.106 176.300 -1.059 0.000 1.027 6 R CA -0.938 54.727 56.100 -0.725 0.000 0.958 6 R CB 1.175 31.222 30.300 -0.423 0.000 1.047 6 R HN 0.565 nan 8.270 nan 0.000 0.468 7 R N 1.377 121.233 120.500 -1.074 0.000 2.680 7 R HA 0.356 4.696 4.340 -0.000 0.000 0.269 7 R C -1.165 174.612 176.300 -0.872 0.000 1.026 7 R CA -0.884 54.584 56.100 -1.054 0.000 0.889 7 R CB 2.451 31.936 30.300 -1.359 0.000 1.241 7 R HN 0.613 nan 8.270 nan 0.000 0.463 8 R N 1.331 121.603 120.500 -0.381 0.000 2.670 8 R HA 0.455 4.795 4.340 -0.000 0.000 0.289 8 R C -0.809 175.540 176.300 0.081 0.000 0.965 8 R CA -0.636 55.407 56.100 -0.096 0.000 0.899 8 R CB 1.738 31.982 30.300 -0.094 0.000 1.173 8 R HN 0.311 nan 8.270 nan 0.000 0.456 9 V N 5.248 125.258 119.914 0.160 0.000 2.479 9 V HA 0.043 4.163 4.120 -0.000 0.000 0.281 9 V C 0.212 176.375 176.094 0.116 0.000 1.031 9 V CA -0.034 62.340 62.300 0.123 0.000 1.038 9 V CB 1.106 32.947 31.823 0.031 0.000 0.981 9 V HN 0.693 nan 8.190 nan 0.000 0.478 10 Q N 2.492 122.344 119.800 0.087 0.000 2.260 10 Q HA 0.249 4.589 4.340 -0.000 0.000 0.242 10 Q C 0.774 176.854 176.000 0.134 0.000 0.932 10 Q CA -0.478 55.389 55.803 0.107 0.000 0.891 10 Q CB 0.882 29.485 28.738 -0.225 0.000 1.222 10 Q HN 0.703 nan 8.270 nan 0.000 0.453 11 F N 2.047 122.082 119.950 0.143 0.000 2.095 11 F HA -0.294 4.233 4.527 0.000 0.000 0.298 11 F C 1.917 177.669 175.800 -0.081 0.000 1.104 11 F CA 1.843 59.759 58.000 -0.139 0.000 1.232 11 F CB -0.207 38.522 39.000 -0.452 0.000 0.987 11 F HN 0.717 nan 8.300 nan 0.000 0.475 12 Y N -0.538 119.815 120.300 0.088 0.000 2.569 12 Y HA -0.025 4.525 4.550 -0.000 0.000 0.293 12 Y C 1.669 177.531 175.900 -0.063 0.000 1.144 12 Y CA 0.988 59.088 58.100 -0.000 0.000 1.321 12 Y CB -1.649 36.850 38.460 0.065 0.000 0.982 12 Y HN 0.205 nan 8.280 nan 0.000 0.558 13 E N 0.985 120.915 120.200 -0.450 0.000 2.435 13 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 13 E C 0.802 177.298 176.600 -0.173 0.000 1.029 13 E CA 0.692 56.918 56.400 -0.289 0.000 0.865 13 E CB 0.027 29.540 29.700 -0.311 0.000 0.833 13 E HN 0.611 nan 8.360 nan 0.000 0.510 14 T N -0.174 114.246 114.554 -0.224 0.000 2.881 14 T HA 0.286 4.636 4.350 -0.000 0.000 0.278 14 T C -0.113 174.493 174.700 -0.157 0.000 0.982 14 T CA -0.951 61.041 62.100 -0.179 0.000 0.989 14 T CB 1.558 70.267 68.868 -0.265 0.000 1.058 14 T HN -0.064 nan 8.240 nan 0.000 0.529 15 D N -0.723 119.629 120.400 -0.080 0.000 2.654 15 D HA 0.578 5.218 4.640 -0.000 0.000 0.255 15 D C 1.276 177.549 176.300 -0.046 0.000 1.101 15 D CA -0.604 53.366 54.000 -0.049 0.000 1.116 15 D CB 0.493 41.317 40.800 0.040 0.000 1.348 15 D HN 0.589 nan 8.370 nan 0.000 0.609 16 A N -0.934 121.875 122.820 -0.019 0.000 2.131 16 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 16 A C 1.858 179.448 177.584 0.010 0.000 1.158 16 A CA 1.635 53.669 52.037 -0.005 0.000 0.665 16 A CB -0.968 18.034 19.000 0.004 0.000 0.795 16 A HN 0.625 nan 8.150 nan 0.000 0.460 17 Q N -1.070 118.743 119.800 0.021 0.000 2.515 17 Q HA 0.153 4.493 4.340 -0.000 0.000 0.212 17 Q C 1.103 177.135 176.000 0.053 0.000 0.970 17 Q CA 0.663 56.486 55.803 0.034 0.000 0.941 17 Q CB -0.327 28.432 28.738 0.034 0.000 0.998 17 Q HN 0.874 nan 8.270 nan 0.000 0.518 18 G N 1.125 109.950 108.800 0.042 0.000 2.143 18 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 18 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 18 G C 0.081 175.089 174.900 0.180 0.000 0.991 18 G CA 0.617 45.762 45.100 0.075 0.000 0.689 18 G HN 0.550 nan 8.290 nan 0.000 0.522 19 I N -3.423 117.222 120.570 0.124 0.000 3.145 19 I HA 0.827 4.997 4.170 -0.000 0.000 0.313 19 I C 0.272 176.413 176.117 0.041 0.000 1.122 19 I CA -1.731 59.642 61.300 0.121 0.000 0.987 19 I CB 1.891 39.938 38.000 0.079 0.000 1.236 19 I HN -0.123 nan 8.210 nan 0.000 0.453 20 V N 3.091 123.015 119.914 0.017 0.000 2.521 20 V HA 0.035 4.155 4.120 -0.000 0.000 0.286 20 V C 0.618 176.756 176.094 0.072 0.000 1.034 20 V CA -0.005 62.293 62.300 -0.003 0.000 1.045 20 V CB -0.080 31.681 31.823 -0.103 0.000 0.974 20 V HN 0.688 nan 8.190 nan 0.000 0.480 21 H N 5.002 124.030 119.070 -0.069 0.000 2.964 21 H HA -0.019 4.537 4.556 0.000 0.000 0.328 21 H C 1.490 176.787 175.328 -0.052 0.000 1.030 21 H CA 0.467 56.447 56.048 -0.112 0.000 1.445 21 H CB 0.705 30.351 29.762 -0.194 0.000 1.449 21 H HN 0.966 nan 8.280 nan 0.000 0.581 22 H N 2.011 120.790 119.070 -0.485 0.000 2.460 22 H HA -0.199 4.357 4.556 -0.000 0.000 0.297 22 H C 1.893 177.260 175.328 0.065 0.000 1.103 22 H CA 1.670 57.517 56.048 -0.335 0.000 1.292 22 H CB -0.140 29.060 29.762 -0.936 0.000 1.376 22 H HN 0.466 nan 8.280 nan 0.000 0.531 23 S N -0.116 115.466 115.700 -0.197 0.000 2.453 23 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 23 S C 1.722 176.434 174.600 0.186 0.000 1.005 23 S CA 0.750 59.092 58.200 0.237 0.000 0.949 23 S CB -0.192 63.125 63.200 0.195 0.000 0.774 23 S HN 0.473 nan 8.310 nan 0.000 0.510 24 N N 0.713 119.411 118.700 -0.004 0.000 2.459 24 N HA 0.062 4.802 4.740 -0.000 0.000 0.181 24 N C 1.097 176.173 175.510 -0.722 0.000 1.046 24 N CA 0.798 53.646 53.050 -0.337 0.000 0.904 24 N CB -0.507 37.703 38.487 -0.462 0.000 0.964 24 N HN 0.588 nan 8.380 nan 0.000 0.444 25 Y N 0.051 119.939 120.300 -0.687 0.000 2.181 25 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 25 Y C 1.748 176.835 175.900 -1.356 0.000 1.146 25 Y CA 1.023 58.509 58.100 -1.023 0.000 1.164 25 Y CB -0.422 37.499 38.460 -0.898 0.000 0.982 25 Y HN -0.039 nan 8.280 nan 0.000 0.515 26 F N -0.323 119.393 119.950 -0.389 0.000 2.333 26 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 26 F C 2.153 177.850 175.800 -0.171 0.000 1.083 26 F CA 1.161 59.065 58.000 -0.159 0.000 1.395 26 F CB -0.472 38.552 39.000 0.041 0.000 1.056 26 F HN -0.059 nan 8.300 nan 0.000 0.529 27 R N -1.272 119.155 120.500 -0.121 0.000 2.075 27 R HA -0.111 4.229 4.340 -0.000 0.000 0.226 27 R C 1.995 178.282 176.300 -0.022 0.000 1.114 27 R CA 1.059 57.121 56.100 -0.063 0.000 0.972 27 R CB -0.615 29.622 30.300 -0.105 0.000 0.869 27 R HN 0.214 nan 8.270 nan 0.000 0.437 28 Y N 0.182 120.355 120.300 -0.210 0.000 2.165 28 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 28 Y C 2.067 177.946 175.900 -0.035 0.000 1.155 28 Y CA 0.656 58.692 58.100 -0.107 0.000 1.164 28 Y CB -0.693 37.650 38.460 -0.195 0.000 0.978 28 Y HN -0.062 nan 8.280 nan 0.000 0.513 29 F N 0.029 120.016 119.950 0.062 0.000 2.171 29 F HA -0.140 4.387 4.527 0.000 0.000 0.300 29 F C 2.422 178.199 175.800 -0.039 0.000 1.090 29 F CA 1.057 58.955 58.000 -0.171 0.000 1.293 29 F CB -1.116 37.468 39.000 -0.694 0.000 1.013 29 F HN 0.147 nan 8.300 nan 0.000 0.486 30 E N 0.467 120.763 120.200 0.160 0.000 2.106 30 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 30 E C 1.969 178.577 176.600 0.014 0.000 0.984 30 E CA 1.246 57.706 56.400 0.100 0.000 0.806 30 E CB -0.009 29.750 29.700 0.098 0.000 0.750 30 E HN 0.494 nan 8.360 nan 0.000 0.458 31 E N 0.180 120.369 120.200 -0.018 0.000 2.077 31 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 31 E C 2.069 178.335 176.600 -0.556 0.000 0.989 31 E CA 0.858 57.135 56.400 -0.205 0.000 0.800 31 E CB -0.130 29.505 29.700 -0.109 0.000 0.746 31 E HN 0.287 nan 8.360 nan 0.000 0.452 32 A N 1.762 124.289 122.820 -0.488 0.000 1.902 32 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 32 A C 2.103 179.635 177.584 -0.086 0.000 1.181 32 A CA 1.287 53.144 52.037 -0.301 0.000 0.623 32 A CB -0.411 18.718 19.000 0.215 0.000 0.818 32 A HN 0.076 nan 8.150 nan 0.000 0.443 33 R N -0.929 119.522 120.500 -0.082 0.000 2.081 33 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 33 R C 2.416 178.658 176.300 -0.096 0.000 1.131 33 R CA 1.146 57.136 56.100 -0.183 0.000 0.960 33 R CB -0.707 29.480 30.300 -0.188 0.000 0.856 33 R HN 0.545 nan 8.270 nan 0.000 0.436 34 G N 1.401 110.149 108.800 -0.086 0.000 2.446 34 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 34 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 34 G C 1.218 176.084 174.900 -0.056 0.000 1.168 34 G CA 0.589 45.666 45.100 -0.039 0.000 0.771 34 G HN 0.213 nan 8.290 nan 0.000 0.551 35 E N 0.024 120.176 120.200 -0.080 0.000 2.152 35 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 35 E C 1.990 178.423 176.600 -0.280 0.000 0.983 35 E CA 0.245 56.639 56.400 -0.011 0.000 0.818 35 E CB -0.423 29.422 29.700 0.241 0.000 0.758 35 E HN 0.501 nan 8.360 nan 0.000 0.467 36 F N 1.402 120.914 119.950 -0.730 0.000 2.102 36 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 36 F C 2.008 177.498 175.800 -0.516 0.000 1.105 36 F CA 1.210 58.511 58.000 -1.165 0.000 1.239 36 F CB -0.304 38.157 39.000 -0.900 0.000 0.991 36 F HN -0.086 nan 8.300 nan 0.000 0.474 37 L N 0.040 121.023 121.223 -0.400 0.000 2.056 37 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 37 L C 2.758 179.484 176.870 -0.240 0.000 1.078 37 L CA 1.488 56.119 54.840 -0.348 0.000 0.749 37 L CB -0.753 41.239 42.059 -0.113 0.000 0.901 37 L HN 0.126 nan 8.230 nan 0.000 0.433 38 R N 0.450 120.859 120.500 -0.153 0.000 2.081 38 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 38 R C 2.544 178.788 176.300 -0.094 0.000 1.131 38 R CA 1.772 57.833 56.100 -0.065 0.000 0.960 38 R CB -0.163 30.131 30.300 -0.011 0.000 0.856 38 R HN 0.448 nan 8.270 nan 0.000 0.436 39 S N 0.042 115.639 115.700 -0.173 0.000 2.469 39 S HA -0.041 4.429 4.470 -0.000 0.000 0.238 39 S C 1.391 175.896 174.600 -0.159 0.000 0.998 39 S CA 0.746 58.871 58.200 -0.124 0.000 0.957 39 S CB 0.072 63.210 63.200 -0.103 0.000 0.764 39 S HN 0.175 nan 8.310 nan 0.000 0.514 40 K N 0.649 120.899 120.400 -0.250 0.000 2.393 40 K HA 0.283 4.603 4.320 -0.000 0.000 0.193 40 K C 1.488 178.044 176.600 -0.075 0.000 1.026 40 K CA 0.619 56.786 56.287 -0.199 0.000 1.064 40 K CB -0.290 32.023 32.500 -0.312 0.000 0.833 40 K HN 0.596 nan 8.250 nan 0.000 0.521 41 G N 1.253 110.028 108.800 -0.041 0.000 2.175 41 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 41 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 41 G C -0.226 174.722 174.900 0.080 0.000 0.982 41 G CA -0.155 44.945 45.100 0.001 0.000 0.641 41 G HN 0.262 nan 8.290 nan 0.000 0.527 42 F N 2.483 122.378 119.950 -0.091 0.000 2.660 42 F HA 0.515 5.042 4.527 -0.000 0.000 0.352 42 F C -2.427 173.347 175.800 -0.043 0.000 1.257 42 F CA -3.453 54.510 58.000 -0.062 0.000 1.200 42 F CB 1.285 40.246 39.000 -0.066 0.000 1.473 42 F HN -0.096 nan 8.300 nan 0.000 0.561 43 P HA -0.015 nan 4.420 nan 0.000 0.270 43 P C 0.648 177.990 177.300 0.070 0.000 1.223 43 P CA 0.154 63.309 63.100 0.092 0.000 0.785 43 P CB 0.684 32.438 31.700 0.089 0.000 0.923 44 Y N 2.260 122.519 120.300 -0.069 0.000 2.207 44 Y HA -0.250 4.300 4.550 -0.000 0.000 0.287 44 Y C 2.345 178.230 175.900 -0.025 0.000 1.156 44 Y CA 2.277 60.329 58.100 -0.081 0.000 1.182 44 Y CB -1.116 37.325 38.460 -0.032 0.000 0.979 44 Y HN 0.399 nan 8.280 nan 0.000 0.521 45 S N -0.226 115.416 115.700 -0.096 0.000 2.370 45 S HA -0.301 4.169 4.470 -0.000 0.000 0.226 45 S C 2.195 176.732 174.600 -0.105 0.000 1.033 45 S CA 1.662 59.767 58.200 -0.159 0.000 1.011 45 S CB -0.699 62.480 63.200 -0.035 0.000 0.852 45 S HN 0.590 nan 8.310 nan 0.000 0.457 46 K N 0.635 121.049 120.400 0.023 0.000 2.097 46 K HA 0.007 4.327 4.320 -0.000 0.000 0.205 46 K C 2.360 179.067 176.600 0.178 0.000 1.050 46 K CA 1.388 57.761 56.287 0.143 0.000 0.938 46 K CB -0.286 32.401 32.500 0.313 0.000 0.718 46 K HN 0.461 nan 8.250 nan 0.000 0.442 47 M N 0.335 119.958 119.600 0.038 0.000 2.080 47 M HA -0.191 4.289 4.480 -0.000 0.000 0.260 47 M C 2.194 178.452 176.300 -0.070 0.000 1.068 47 M CA 1.755 57.023 55.300 -0.054 0.000 1.109 47 M CB -0.320 32.155 32.600 -0.208 0.000 1.342 47 M HN 0.119 nan 8.290 nan 0.000 0.405 48 R N 0.228 120.575 120.500 -0.255 0.000 2.096 48 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 48 R C 1.664 177.912 176.300 -0.087 0.000 1.127 48 R CA 1.763 57.731 56.100 -0.220 0.000 0.968 48 R CB -0.637 29.441 30.300 -0.371 0.000 0.861 48 R HN 0.420 nan 8.270 nan 0.000 0.440 49 D N 1.113 121.478 120.400 -0.059 0.000 2.158 49 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 49 D C 1.371 177.678 176.300 0.011 0.000 0.995 49 D CA 1.436 55.428 54.000 -0.014 0.000 0.846 49 D CB 0.078 40.881 40.800 0.006 0.000 0.941 49 D HN 0.265 nan 8.370 nan 0.000 0.456 50 M N -2.665 116.959 119.600 0.040 0.000 2.853 50 M HA 0.415 4.895 4.480 -0.000 0.000 0.274 50 M C 0.934 177.262 176.300 0.047 0.000 1.289 50 M CA 0.142 55.474 55.300 0.052 0.000 1.031 50 M CB 0.562 33.217 32.600 0.090 0.000 1.352 50 M HN -0.015 nan 8.290 nan 0.000 0.485 51 G N 1.343 110.158 108.800 0.026 0.000 2.155 51 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.257 51 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.257 51 G C -0.178 174.747 174.900 0.040 0.000 0.983 51 G CA 0.190 45.307 45.100 0.028 0.000 0.676 51 G HN 0.576 nan 8.290 nan 0.000 0.528 52 L N -0.172 121.077 121.223 0.043 0.000 2.334 52 L HA 0.754 5.094 4.340 -0.000 0.000 0.277 52 L C 0.203 177.123 176.870 0.084 0.000 1.075 52 L CA -0.746 54.133 54.840 0.066 0.000 0.804 52 L CB 1.711 43.809 42.059 0.065 0.000 1.174 52 L HN 0.199 nan 8.230 nan 0.000 0.438 53 E N 1.641 121.927 120.200 0.144 0.000 2.256 53 E HA 0.411 4.761 4.350 -0.000 0.000 0.268 53 E C -1.539 175.222 176.600 0.269 0.000 0.877 53 E CA -0.535 55.999 56.400 0.223 0.000 0.757 53 E CB 2.189 31.979 29.700 0.151 0.000 1.183 53 E HN 0.183 nan 8.360 nan 0.000 0.418 54 V N 4.666 124.795 119.914 0.359 0.000 2.364 54 V HA 0.395 4.515 4.120 -0.000 0.000 0.272 54 V C -0.366 175.824 176.094 0.161 0.000 1.036 54 V CA -0.688 61.739 62.300 0.212 0.000 0.880 54 V CB 1.326 33.151 31.823 0.003 0.000 0.991 54 V HN 0.539 nan 8.190 nan 0.000 0.460 55 V N 6.227 126.230 119.914 0.149 0.000 2.483 55 V HA 0.419 4.539 4.120 -0.000 0.000 0.295 55 V C -0.167 175.964 176.094 0.061 0.000 1.035 55 V CA -0.702 61.657 62.300 0.098 0.000 0.896 55 V CB 1.837 33.704 31.823 0.073 0.000 0.986 55 V HN 0.691 nan 8.190 nan 0.000 0.447 56 L N 4.998 126.228 121.223 0.013 0.000 2.290 56 L HA 0.395 4.735 4.340 -0.000 0.000 0.284 56 L C 0.588 177.383 176.870 -0.125 0.000 1.078 56 L CA 0.591 55.358 54.840 -0.122 0.000 0.815 56 L CB 0.821 42.814 42.059 -0.110 0.000 1.162 56 L HN 0.605 nan 8.230 nan 0.000 0.435 57 L N 3.507 124.621 121.223 -0.180 0.000 2.221 57 L HA 0.254 4.594 4.340 -0.000 0.000 0.202 57 L C -0.069 176.734 176.870 -0.113 0.000 1.074 57 L CA 0.280 55.048 54.840 -0.120 0.000 0.795 57 L CB -0.185 41.805 42.059 -0.115 0.000 0.960 57 L HN 0.895 nan 8.230 nan 0.000 0.458 58 N N -1.150 117.463 118.700 -0.145 0.000 2.859 58 N HA 0.603 5.343 4.740 -0.000 0.000 0.250 58 N C -1.245 174.218 175.510 -0.078 0.000 1.341 58 N CA -0.440 52.553 53.050 -0.094 0.000 0.881 58 N CB 1.625 40.078 38.487 -0.058 0.000 1.516 58 N HN -0.035 nan 8.380 nan 0.000 0.503 59 A N 0.130 122.939 122.820 -0.019 0.000 2.486 59 A HA 0.735 5.055 4.320 -0.000 0.000 0.300 59 A C -2.141 175.586 177.584 0.239 0.000 1.048 59 A CA -0.670 51.421 52.037 0.090 0.000 0.696 59 A CB 1.146 20.136 19.000 -0.016 0.000 1.278 59 A HN 0.856 nan 8.150 nan 0.000 0.405 60 Y N 0.433 120.870 120.300 0.229 0.000 2.534 60 Y HA 0.645 5.195 4.550 0.000 0.000 0.345 60 Y C -0.990 175.037 175.900 0.212 0.000 1.031 60 Y CA -0.992 57.236 58.100 0.213 0.000 1.022 60 Y CB 1.956 40.464 38.460 0.080 0.000 1.292 60 Y HN 1.246 nan 8.280 nan 0.000 0.459 61 C N 5.580 124.408 119.300 -0.786 0.000 2.891 61 C HA 0.604 5.064 4.460 -0.000 0.000 0.342 61 C C -1.745 172.608 174.990 -1.063 0.000 1.126 61 C CA -0.358 58.152 59.018 -0.847 0.000 1.322 61 C CB 0.802 28.111 27.740 -0.719 0.000 1.763 61 C HN 0.950 nan 8.230 nan 0.000 0.491 62 E N 3.753 123.428 120.200 -0.874 0.000 2.183 62 E HA 0.585 4.935 4.350 -0.000 0.000 0.271 62 E C -1.812 174.454 176.600 -0.557 0.000 0.919 62 E CA -0.547 55.560 56.400 -0.488 0.000 0.781 62 E CB 1.275 30.868 29.700 -0.179 0.000 1.140 62 E HN 0.666 nan 8.360 nan 0.000 0.402 63 Y N 2.014 122.134 120.300 -0.302 0.000 2.342 63 Y HA 0.296 4.846 4.550 -0.000 0.000 0.338 63 Y C 0.849 176.631 175.900 -0.197 0.000 0.965 63 Y CA -0.727 57.185 58.100 -0.313 0.000 1.159 63 Y CB 1.784 40.005 38.460 -0.398 0.000 1.157 63 Y HN 0.494 nan 8.280 nan 0.000 0.486 64 K N 1.517 121.880 120.400 -0.061 0.000 2.161 64 K HA 0.203 4.523 4.320 -0.000 0.000 0.205 64 K C 0.026 176.604 176.600 -0.035 0.000 1.035 64 K CA 0.396 56.656 56.287 -0.045 0.000 0.970 64 K CB 0.330 32.795 32.500 -0.059 0.000 0.866 64 K HN 0.267 nan 8.250 nan 0.000 0.461 65 K N 1.399 121.769 120.400 -0.050 0.000 2.318 65 K HA 0.381 4.701 4.320 -0.000 0.000 0.249 65 K C -2.606 173.932 176.600 -0.103 0.000 0.942 65 K CA -2.290 53.958 56.287 -0.065 0.000 0.808 65 K CB 1.841 34.302 32.500 -0.064 0.000 1.189 65 K HN -0.015 nan 8.250 nan 0.000 0.428 66 P HA 0.337 nan 4.420 nan 0.000 0.277 66 P C -0.555 176.450 177.300 -0.493 0.000 1.271 66 P CA -0.526 62.429 63.100 -0.241 0.000 0.795 66 P CB 0.969 32.541 31.700 -0.214 0.000 1.101 67 L N 0.236 121.207 121.223 -0.421 0.000 2.346 67 L HA 0.471 4.811 4.340 -0.000 0.000 0.274 67 L C -0.188 176.415 176.870 -0.445 0.000 1.007 67 L CA -0.790 53.748 54.840 -0.503 0.000 0.818 67 L CB 1.004 42.812 42.059 -0.419 0.000 1.284 67 L HN 0.243 nan 8.230 nan 0.000 0.424 68 F N 0.428 120.358 119.950 -0.033 0.000 2.541 68 F HA 0.337 4.864 4.527 0.000 0.000 0.331 68 F C 0.076 175.896 175.800 0.033 0.000 1.057 68 F CA -1.105 56.903 58.000 0.013 0.000 0.975 68 F CB 0.634 39.652 39.000 0.031 0.000 1.246 68 F HN 0.253 nan 8.300 nan 0.000 0.484 69 Y N 1.281 121.698 120.300 0.196 0.000 2.702 69 Y HA 0.093 4.643 4.550 -0.000 0.000 0.336 69 Y C 0.880 176.874 175.900 0.155 0.000 1.235 69 Y CA 0.567 58.747 58.100 0.134 0.000 1.492 69 Y CB 0.197 38.771 38.460 0.190 0.000 1.308 69 Y HN 0.797 nan 8.280 nan 0.000 0.589 70 D N 1.957 121.946 120.400 -0.684 0.000 3.077 70 D HA -0.237 4.403 4.640 -0.000 0.000 0.212 70 D C -1.219 174.966 176.300 -0.191 0.000 1.125 70 D CA 1.394 55.029 54.000 -0.609 0.000 0.970 70 D CB -1.034 39.289 40.800 -0.796 0.000 1.110 70 D HN 0.633 nan 8.370 nan 0.000 0.419 71 D N -0.159 120.207 120.400 -0.057 0.000 2.348 71 D HA 0.217 4.857 4.640 -0.000 0.000 0.253 71 D C 0.151 176.510 176.300 0.098 0.000 1.161 71 D CA -0.081 53.937 54.000 0.029 0.000 0.876 71 D CB 1.200 42.005 40.800 0.009 0.000 1.160 71 D HN -0.067 nan 8.370 nan 0.000 0.459 72 V N 4.659 124.612 119.914 0.066 0.000 2.461 72 V HA 0.402 4.522 4.120 -0.000 0.000 0.275 72 V C 0.043 176.216 176.094 0.132 0.000 1.047 72 V CA -0.234 62.085 62.300 0.032 0.000 0.955 72 V CB -0.085 31.718 31.823 -0.033 0.000 0.988 72 V HN 0.391 nan 8.190 nan 0.000 0.471 73 F N 2.185 122.042 119.950 -0.155 0.000 2.685 73 F HA 0.866 5.393 4.527 -0.000 0.000 0.315 73 F C -0.665 175.071 175.800 -0.108 0.000 1.126 73 F CA -1.499 56.430 58.000 -0.118 0.000 0.950 73 F CB 1.663 40.570 39.000 -0.155 0.000 1.360 73 F HN 0.378 nan 8.300 nan 0.000 0.469 74 E N 0.665 120.907 120.200 0.070 0.000 2.266 74 E HA 0.645 4.995 4.350 -0.000 0.000 0.268 74 E C -1.716 175.071 176.600 0.312 0.000 0.879 74 E CA -1.244 55.197 56.400 0.069 0.000 0.762 74 E CB 3.052 32.899 29.700 0.245 0.000 1.199 74 E HN 0.523 nan 8.360 nan 0.000 0.422 75 V N 3.180 123.285 119.914 0.319 0.000 2.326 75 V HA 0.195 4.315 4.120 -0.000 0.000 0.281 75 V C -0.623 175.779 176.094 0.513 0.000 1.015 75 V CA -0.625 61.955 62.300 0.467 0.000 0.823 75 V CB 0.741 32.895 31.823 0.551 0.000 1.009 75 V HN 0.660 nan 8.190 nan 0.000 0.436 76 H N 5.265 124.499 119.070 0.274 0.000 2.652 76 H HA 0.462 5.018 4.556 -0.000 0.000 0.298 76 H C -0.253 175.174 175.328 0.165 0.000 1.076 76 H CA -0.479 55.699 56.048 0.217 0.000 1.360 76 H CB 2.000 31.935 29.762 0.288 0.000 1.421 76 H HN 0.490 nan 8.280 nan 0.000 0.464 77 L N 3.650 125.003 121.223 0.217 0.000 2.352 77 L HA 0.430 4.770 4.340 -0.000 0.000 0.269 77 L C -0.473 176.360 176.870 -0.062 0.000 1.034 77 L CA -0.634 54.188 54.840 -0.029 0.000 0.806 77 L CB 1.350 43.343 42.059 -0.111 0.000 1.244 77 L HN 0.628 nan 8.230 nan 0.000 0.447 78 N N 2.916 121.528 118.700 -0.148 0.000 2.554 78 N HA 0.155 4.895 4.740 -0.000 0.000 0.271 78 N C -1.721 173.787 175.510 -0.003 0.000 1.081 78 N CA -0.580 52.441 53.050 -0.048 0.000 0.994 78 N CB 1.932 40.417 38.487 -0.003 0.000 1.641 78 N HN 0.559 nan 8.380 nan 0.000 0.511 79 L N 3.097 124.310 121.223 -0.016 0.000 2.500 79 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 79 L C 1.278 178.089 176.870 -0.099 0.000 1.149 79 L CA 0.788 55.546 54.840 -0.136 0.000 0.897 79 L CB 0.679 42.673 42.059 -0.109 0.000 1.178 79 L HN 0.656 nan 8.230 nan 0.000 0.473 80 E N 3.465 123.588 120.200 -0.128 0.000 2.065 80 E HA 0.233 4.583 4.350 -0.000 0.000 0.191 80 E C 0.388 176.951 176.600 -0.063 0.000 0.960 80 E CA 1.286 57.641 56.400 -0.074 0.000 0.824 80 E CB 0.249 29.910 29.700 -0.065 0.000 0.793 80 E HN 0.754 nan 8.360 nan 0.000 0.459 81 E N -0.753 119.401 120.200 -0.077 0.000 2.433 81 E HA 0.722 5.072 4.350 -0.000 0.000 0.273 81 E C -1.182 175.399 176.600 -0.031 0.000 0.950 81 E CA -0.646 55.726 56.400 -0.046 0.000 0.796 81 E CB 1.123 30.801 29.700 -0.038 0.000 1.330 81 E HN 0.113 nan 8.360 nan 0.000 0.455 82 L N 0.101 121.320 121.223 -0.007 0.000 2.472 82 L HA 0.827 5.167 4.340 -0.000 0.000 0.260 82 L C 0.262 177.145 176.870 0.022 0.000 0.963 82 L CA -0.412 54.441 54.840 0.021 0.000 0.829 82 L CB 2.248 44.309 42.059 0.003 0.000 1.348 82 L HN 0.981 nan 8.230 nan 0.000 0.408 83 S N 0.502 116.229 115.700 0.044 0.000 2.740 83 S HA 0.802 5.272 4.470 -0.000 0.000 0.300 83 S C 0.750 175.376 174.600 0.042 0.000 1.147 83 S CA 0.004 58.225 58.200 0.034 0.000 0.871 83 S CB 1.181 64.400 63.200 0.031 0.000 1.173 83 S HN 0.569 nan 8.310 nan 0.000 0.510 84 R N -0.893 119.627 120.500 0.034 0.000 2.148 84 R HA 0.366 4.706 4.340 -0.000 0.000 0.223 84 R C 1.849 178.180 176.300 0.051 0.000 1.088 84 R CA 2.496 58.616 56.100 0.033 0.000 0.985 84 R CB -1.811 28.503 30.300 0.024 0.000 0.880 84 R HN 1.721 nan 8.270 nan 0.000 0.451 85 F N 0.171 120.159 119.950 0.064 0.000 2.728 85 F HA 0.406 4.933 4.527 -0.000 0.000 0.314 85 F C 1.214 177.094 175.800 0.134 0.000 1.094 85 F CA 0.643 58.695 58.000 0.086 0.000 1.217 85 F CB 0.087 39.122 39.000 0.058 0.000 1.056 85 F HN 0.506 nan 8.300 nan 0.000 0.577 86 T N -1.512 113.124 114.554 0.137 0.000 2.883 86 T HA 0.693 5.043 4.350 -0.000 0.000 0.296 86 T C -1.160 173.686 174.700 0.243 0.000 1.117 86 T CA -0.412 61.776 62.100 0.146 0.000 1.006 86 T CB 1.998 70.873 68.868 0.012 0.000 1.191 86 T HN 1.316 nan 8.240 nan 0.000 0.508 87 F N -1.554 118.370 119.950 -0.043 0.000 2.596 87 F HA 0.761 5.288 4.527 -0.000 0.000 0.311 87 F C -0.922 174.796 175.800 -0.137 0.000 1.116 87 F CA -1.055 56.860 58.000 -0.141 0.000 0.957 87 F CB 1.248 40.109 39.000 -0.231 0.000 1.250 87 F HN 0.653 nan 8.300 nan 0.000 0.444 88 T N 3.086 117.543 114.554 -0.162 0.000 2.856 88 T HA 0.659 5.009 4.350 -0.000 0.000 0.283 88 T C -1.416 173.121 174.700 -0.272 0.000 1.008 88 T CA -0.332 61.669 62.100 -0.166 0.000 0.997 88 T CB 1.116 69.932 68.868 -0.087 0.000 0.992 88 T HN 0.418 nan 8.240 nan 0.000 0.454 89 F N 2.223 122.151 119.950 -0.036 0.000 2.469 89 F HA 0.566 5.093 4.527 0.000 0.000 0.332 89 F C 0.836 176.386 175.800 -0.416 0.000 1.103 89 F CA -0.880 56.951 58.000 -0.283 0.000 0.979 89 F CB 1.775 40.544 39.000 -0.384 0.000 1.137 89 F HN 0.555 nan 8.300 nan 0.000 0.463 90 S N 2.645 118.183 115.700 -0.270 0.000 2.593 90 S HA 0.821 5.291 4.470 -0.000 0.000 0.297 90 S C -1.446 172.877 174.600 -0.463 0.000 1.112 90 S CA -0.547 57.522 58.200 -0.219 0.000 1.043 90 S CB 1.297 64.448 63.200 -0.082 0.000 1.054 90 S HN 0.481 nan 8.310 nan 0.000 0.516 91 Y N 0.044 120.254 120.300 -0.151 0.000 2.504 91 Y HA 0.636 5.186 4.550 0.000 0.000 0.344 91 Y C -0.430 175.368 175.900 -0.170 0.000 1.023 91 Y CA -1.148 56.842 58.100 -0.183 0.000 1.020 91 Y CB 1.766 39.925 38.460 -0.502 0.000 1.282 91 Y HN 0.597 nan 8.280 nan 0.000 0.454 92 I N 3.158 123.760 120.570 0.053 0.000 2.466 92 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 92 I C -1.131 174.855 176.117 -0.217 0.000 1.026 92 I CA -1.106 60.071 61.300 -0.206 0.000 1.078 92 I CB 1.978 39.738 38.000 -0.401 0.000 1.249 92 I HN 0.289 nan 8.210 nan 0.000 0.429 93 V N 6.685 126.472 119.914 -0.212 0.000 2.348 93 V HA 0.324 4.444 4.120 -0.000 0.000 0.270 93 V C -0.467 175.498 176.094 -0.216 0.000 1.037 93 V CA -0.255 62.031 62.300 -0.022 0.000 0.872 93 V CB 0.503 32.414 31.823 0.146 0.000 1.002 93 V HN 0.347 nan 8.190 nan 0.000 0.464 94 F N 4.032 124.004 119.950 0.037 0.000 2.436 94 F HA 0.556 5.083 4.527 -0.000 0.000 0.340 94 F C 0.331 176.159 175.800 0.047 0.000 1.113 94 F CA -0.655 57.329 58.000 -0.026 0.000 1.022 94 F CB 1.615 40.517 39.000 -0.163 0.000 1.128 94 F HN 0.309 nan 8.300 nan 0.000 0.466 95 K N 2.884 123.417 120.400 0.223 0.000 2.535 95 K HA 0.322 4.642 4.320 -0.000 0.000 0.253 95 K C -0.398 176.270 176.600 0.114 0.000 0.953 95 K CA -0.406 55.966 56.287 0.142 0.000 0.863 95 K CB 0.933 33.465 32.500 0.053 0.000 1.111 95 K HN 0.588 nan 8.250 nan 0.000 0.431 96 E N 3.516 123.769 120.200 0.088 0.000 2.416 96 E HA -0.222 4.128 4.350 -0.000 0.000 0.249 96 E C -0.831 175.796 176.600 0.044 0.000 1.124 96 E CA 1.446 57.878 56.400 0.052 0.000 0.732 96 E CB -1.460 28.270 29.700 0.049 0.000 1.286 96 E HN 0.959 nan 8.360 nan 0.000 0.394 97 D N -1.954 118.467 120.400 0.034 0.000 3.079 97 D HA -0.230 4.410 4.640 -0.000 0.000 0.214 97 D C 0.003 176.374 176.300 0.118 0.000 1.145 97 D CA 1.567 55.538 54.000 -0.048 0.000 0.958 97 D CB -1.168 39.582 40.800 -0.083 0.000 1.117 97 D HN 0.495 nan 8.370 nan 0.000 0.416 98 I N 0.742 121.453 120.570 0.235 0.000 2.378 98 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 98 I C 0.771 177.037 176.117 0.248 0.000 0.992 98 I CA -0.835 60.600 61.300 0.224 0.000 1.154 98 I CB 1.771 39.833 38.000 0.103 0.000 1.315 98 I HN -0.047 nan 8.210 nan 0.000 0.448 99 A N 5.668 128.570 122.820 0.138 0.000 2.476 99 A HA 0.174 4.494 4.320 -0.000 0.000 0.275 99 A C 0.799 178.305 177.584 -0.130 0.000 1.133 99 A CA 0.072 51.972 52.037 -0.229 0.000 0.797 99 A CB 0.411 19.268 19.000 -0.238 0.000 1.081 99 A HN 0.678 nan 8.150 nan 0.000 0.510 100 V N 2.131 121.959 119.914 -0.143 0.000 3.307 100 V HA 0.469 4.589 4.120 -0.000 0.000 0.253 100 V C 0.967 176.994 176.094 -0.112 0.000 1.149 100 V CA 1.803 64.050 62.300 -0.088 0.000 1.112 100 V CB -0.176 31.612 31.823 -0.059 0.000 0.777 100 V HN 1.304 nan 8.190 nan 0.000 0.464 101 A N -0.311 122.412 122.820 -0.162 0.000 2.599 101 A HA 0.714 5.034 4.320 -0.000 0.000 0.294 101 A C -1.379 176.073 177.584 -0.220 0.000 1.055 101 A CA -0.574 51.325 52.037 -0.229 0.000 0.683 101 A CB 1.650 20.472 19.000 -0.297 0.000 1.278 101 A HN -0.084 nan 8.150 nan 0.000 0.412 102 K N 0.176 120.425 120.400 -0.253 0.000 2.426 102 K HA 0.920 5.240 4.320 -0.000 0.000 0.251 102 K C -0.850 175.617 176.600 -0.222 0.000 0.941 102 K CA 0.194 56.371 56.287 -0.184 0.000 0.808 102 K CB 2.058 34.488 32.500 -0.116 0.000 1.265 102 K HN 1.863 nan 8.250 nan 0.000 0.432 103 A N 2.173 124.889 122.820 -0.172 0.000 2.536 103 A HA 0.644 4.964 4.320 -0.000 0.000 0.293 103 A C -1.675 175.944 177.584 0.058 0.000 1.119 103 A CA -0.749 51.186 52.037 -0.170 0.000 0.654 103 A CB 1.295 19.973 19.000 -0.537 0.000 1.291 103 A HN 0.876 nan 8.150 nan 0.000 0.439 104 N N -0.714 118.087 118.700 0.169 0.000 2.710 104 N HA 0.658 5.398 4.740 -0.000 0.000 0.257 104 N C -1.376 174.310 175.510 0.292 0.000 1.327 104 N CA 0.085 53.298 53.050 0.272 0.000 0.861 104 N CB 2.060 40.638 38.487 0.152 0.000 1.532 104 N HN 1.167 nan 8.380 nan 0.000 0.499 105 T N -2.546 112.207 114.554 0.331 0.000 2.933 105 T HA 0.502 4.852 4.350 -0.000 0.000 0.305 105 T C -1.004 173.669 174.700 -0.044 0.000 1.092 105 T CA -0.826 61.360 62.100 0.143 0.000 1.008 105 T CB 2.568 71.584 68.868 0.246 0.000 1.102 105 T HN 0.635 nan 8.240 nan 0.000 0.469 106 K N 1.854 122.080 120.400 -0.289 0.000 2.270 106 K HA 0.539 4.859 4.320 -0.000 0.000 0.255 106 K C -0.780 175.476 176.600 -0.573 0.000 0.936 106 K CA -0.760 55.347 56.287 -0.299 0.000 0.809 106 K CB 0.983 33.379 32.500 -0.173 0.000 1.131 106 K HN 0.858 nan 8.250 nan 0.000 0.427 107 H N 0.255 119.003 119.070 -0.537 0.000 2.941 107 H HA 0.541 5.097 4.556 -0.000 0.000 0.344 107 H C -0.676 174.355 175.328 -0.495 0.000 1.235 107 H CA -1.109 54.600 56.048 -0.565 0.000 1.149 107 H CB 1.836 31.123 29.762 -0.793 0.000 1.885 107 H HN 0.801 nan 8.280 nan 0.000 0.558 108 C N 0.312 119.596 119.300 -0.026 0.000 3.241 108 C HA 0.660 5.120 4.460 -0.000 0.000 0.312 108 C C -0.792 174.340 174.990 0.236 0.000 1.350 108 C CA -1.035 58.066 59.018 0.140 0.000 1.415 108 C CB 1.209 28.992 27.740 0.071 0.000 1.770 108 C HN 0.616 nan 8.230 nan 0.000 0.466 109 M N 2.341 122.086 119.600 0.241 0.000 2.300 109 M HA 0.669 5.149 4.480 -0.000 0.000 0.348 109 M C -0.544 175.833 176.300 0.128 0.000 1.151 109 M CA -0.496 54.920 55.300 0.194 0.000 1.046 109 M CB 1.365 34.062 32.600 0.161 0.000 1.647 109 M HN 0.674 nan 8.290 nan 0.000 0.451 110 V N 2.680 122.665 119.914 0.119 0.000 2.735 110 V HA 0.551 4.671 4.120 -0.000 0.000 0.310 110 V C -0.502 175.640 176.094 0.080 0.000 1.061 110 V CA -0.869 61.484 62.300 0.089 0.000 0.913 110 V CB 2.740 34.612 31.823 0.082 0.000 1.005 110 V HN 0.805 nan 8.190 nan 0.000 0.428 111 K N 2.746 123.183 120.400 0.063 0.000 2.507 111 K HA 0.572 4.892 4.320 -0.000 0.000 0.251 111 K C 0.528 177.154 176.600 0.043 0.000 0.943 111 K CA 0.457 56.776 56.287 0.054 0.000 0.794 111 K CB 1.200 33.730 32.500 0.051 0.000 1.188 111 K HN 1.059 nan 8.250 nan 0.000 0.428 112 N N 2.216 120.939 118.700 0.038 0.000 2.708 112 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 112 N C 0.883 176.411 175.510 0.031 0.000 1.097 112 N CA 1.672 54.740 53.050 0.031 0.000 0.710 112 N CB -2.288 36.215 38.487 0.027 0.000 1.032 112 N HN 1.304 nan 8.380 nan 0.000 0.551 113 G N -4.422 104.400 108.800 0.036 0.000 2.199 113 G HA2 0.336 4.296 3.960 -0.000 0.000 0.254 113 G HA3 0.336 4.296 3.960 -0.000 0.000 0.254 113 G C 0.355 175.275 174.900 0.034 0.000 0.982 113 G CA 1.938 47.059 45.100 0.034 0.000 0.632 113 G HN 2.285 nan 8.290 nan 0.000 0.529 114 K N 0.049 120.471 120.400 0.036 0.000 2.164 114 K HA 0.842 5.162 4.320 -0.000 0.000 0.258 114 K C 0.065 176.690 176.600 0.042 0.000 0.951 114 K CA -0.362 55.946 56.287 0.035 0.000 0.844 114 K CB 1.570 nan 32.500 nan 0.000 1.099 114 K HN 1.114 nan 8.250 nan 0.000 0.435 115 I N 2.316 122.911 120.570 0.041 0.000 2.452 115 I HA 0.499 4.669 4.170 -0.000 0.000 0.287 115 I C 0.167 176.313 176.117 0.048 0.000 1.079 115 I CA -0.251 61.078 61.300 0.049 0.000 1.387 115 I CB 0.413 38.439 38.000 0.044 0.000 1.404 115 I HN 0.669 nan 8.210 nan 0.000 0.522 116 V N 5.648 125.597 119.914 0.057 0.000 2.975 116 V HA 0.781 4.901 4.120 -0.000 0.000 0.318 116 V C 0.662 176.790 176.094 0.056 0.000 1.077 116 V CA -0.378 61.953 62.300 0.051 0.000 1.000 116 V CB 1.529 33.382 31.823 0.050 0.000 1.066 116 V HN 0.850 nan 8.190 nan 0.000 0.452 117 S N 1.829 117.556 115.700 0.045 0.000 2.564 117 S HA 0.600 5.069 4.470 -0.000 0.000 0.278 117 S C 0.213 174.839 174.600 0.043 0.000 1.333 117 S CA -0.295 57.931 58.200 0.043 0.000 1.048 117 S CB -0.257 62.962 63.200 0.031 0.000 0.900 117 S HN 0.763 nan 8.310 nan 0.000 0.505 118 I N 4.146 124.742 120.570 0.044 0.000 2.872 118 I HA 0.001 4.171 4.170 -0.000 0.000 0.287 118 I C -1.921 174.196 176.117 -0.001 0.000 1.197 118 I CA -0.896 60.413 61.300 0.014 0.000 1.390 118 I CB -0.133 37.852 38.000 -0.024 0.000 1.400 118 I HN 0.438 nan 8.210 nan 0.000 0.544 119 P HA 0.045 nan 4.420 nan 0.000 0.268 119 P C 0.824 178.133 177.300 0.015 0.000 1.208 119 P CA 0.027 63.141 63.100 0.023 0.000 0.777 119 P CB 0.635 32.365 31.700 0.051 0.000 0.875 120 K N 1.687 122.100 120.400 0.022 0.000 2.032 120 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 120 K C 2.186 178.806 176.600 0.033 0.000 1.048 120 K CA 2.496 58.793 56.287 0.016 0.000 0.927 120 K CB -1.990 30.517 32.500 0.012 0.000 0.712 120 K HN 0.627 nan 8.250 nan 0.000 0.441 121 E N 0.386 120.627 120.200 0.068 0.000 2.160 121 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 121 E C 2.278 179.004 176.600 0.211 0.000 0.991 121 E CA 1.594 58.069 56.400 0.126 0.000 0.810 121 E CB -0.859 28.936 29.700 0.159 0.000 0.742 121 E HN 0.405 nan 8.360 nan 0.000 0.466 122 V N 0.263 120.251 119.914 0.122 0.000 2.379 122 V HA -0.047 4.073 4.120 -0.000 0.000 0.243 122 V C 3.127 179.170 176.094 -0.085 0.000 1.035 122 V CA 1.622 63.911 62.300 -0.018 0.000 1.035 122 V CB -0.311 31.428 31.823 -0.139 0.000 0.673 122 V HN 0.715 nan 8.190 nan 0.000 0.457 123 L N 0.243 121.418 121.223 -0.080 0.000 2.187 123 L HA -0.128 4.212 4.340 -0.000 0.000 0.213 123 L C 2.594 179.441 176.870 -0.038 0.000 1.100 123 L CA 3.024 57.813 54.840 -0.085 0.000 0.765 123 L CB -2.050 39.976 42.059 -0.054 0.000 0.904 123 L HN 0.614 nan 8.230 nan 0.000 0.437 124 E N -0.161 120.035 120.200 -0.007 0.000 2.152 124 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 124 E C 2.305 178.908 176.600 0.004 0.000 0.983 124 E CA 1.931 58.334 56.400 0.005 0.000 0.818 124 E CB -0.965 28.744 29.700 0.014 0.000 0.758 124 E HN 1.480 nan 8.360 nan 0.000 0.467 125 V N -2.482 117.435 119.914 0.005 0.000 3.235 125 V HA 0.122 4.242 4.120 -0.000 0.000 0.259 125 V C 2.303 178.374 176.094 -0.039 0.000 1.133 125 V CA 0.730 63.006 62.300 -0.040 0.000 1.128 125 V CB 0.001 31.811 31.823 -0.022 0.000 0.757 125 V HN 0.277 nan 8.190 nan 0.000 0.469 126 L N 1.095 122.326 121.223 0.015 0.000 2.095 126 L HA 0.294 4.634 4.340 -0.000 0.000 0.204 126 L C 1.985 178.960 176.870 0.174 0.000 1.080 126 L CA 1.820 56.737 54.840 0.127 0.000 0.759 126 L CB -1.136 40.865 42.059 -0.098 0.000 0.914 126 L HN 0.546 nan 8.230 nan 0.000 0.439 127 K N 0.000 120.444 120.400 0.074 0.000 2.780 127 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 127 K CA 0.000 56.332 56.287 0.075 0.000 0.838 127 K CB 0.000 nan 32.500 nan 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543