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 3e7n_1_J DATA FIRST_RESID -1 DATA SEQUENCE NAXKKGTVLN SEISSVISRL GHTDTLVVCD AGLPIPNSTA RIDXALTQGV DATA SEQUENCE PSFXQVVDVV TREXQVEAAI LATEIKQQNP QLHETLLTHL EQLQQHQGNT DATA SEQUENCE IKISYTTHEQ FKKLTADSQA VIRSGECSPY ANVILCAGVT 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.510 175.510 -0.001 0.000 1.280 -1 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 -1 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 3 K N 1.828 122.227 120.400 -0.002 0.000 2.355 3 K HA 0.482 4.802 4.320 0.000 0.000 0.270 3 K C 0.500 177.098 176.600 -0.002 0.000 1.003 3 K CA 1.255 57.541 56.287 -0.002 0.000 0.957 3 K CB 0.962 33.460 32.500 -0.003 0.000 0.939 3 K HN 0.887 nan 8.250 nan 0.000 0.482 4 G N 0.290 109.088 108.800 -0.003 0.000 2.500 4 G HA2 -0.242 3.718 3.960 0.000 0.000 0.209 4 G HA3 -0.242 3.718 3.960 0.000 0.000 0.209 4 G C 0.328 175.228 174.900 -0.001 0.000 1.283 4 G CA -0.122 44.976 45.100 -0.002 0.000 0.960 4 G HN 0.632 nan 8.290 nan 0.000 0.528 5 T N -3.249 111.305 114.554 -0.000 0.000 3.016 5 T HA 0.458 4.808 4.350 0.000 0.000 0.271 5 T C 0.605 175.305 174.700 0.000 0.000 0.968 5 T CA 0.944 63.044 62.100 0.000 0.000 0.891 5 T CB 0.578 69.447 68.868 0.002 0.000 1.149 5 T HN 1.245 nan 8.240 nan 0.000 0.524 6 V N 3.475 123.389 119.914 0.001 0.000 2.322 6 V HA 0.363 4.483 4.120 0.000 0.000 0.258 6 V C 1.097 177.191 176.094 -0.001 0.000 1.074 6 V CA -0.214 62.086 62.300 0.000 0.000 0.909 6 V CB 0.136 31.960 31.823 0.002 0.000 1.090 6 V HN 0.465 nan 8.190 nan 0.000 0.486 7 L N 2.369 123.591 121.223 -0.001 0.000 2.354 7 L HA 0.171 4.511 4.340 0.000 0.000 0.212 7 L C 1.494 178.364 176.870 -0.001 0.000 1.091 7 L CA 0.268 55.108 54.840 -0.001 0.000 0.828 7 L CB -0.064 41.994 42.059 -0.001 0.000 0.973 7 L HN 0.617 nan 8.230 nan 0.000 0.461 8 N N 0.831 119.530 118.700 -0.001 0.000 2.458 8 N HA -0.075 4.665 4.740 0.000 0.000 0.258 8 N C 1.152 176.662 175.510 0.001 0.000 1.219 8 N CA 0.478 53.528 53.050 -0.000 0.000 0.902 8 N CB 1.372 39.859 38.487 -0.001 0.000 1.076 8 N HN 0.099 nan 8.380 nan 0.000 0.455 9 S N 3.212 118.913 115.700 0.001 0.000 2.383 9 S HA -0.078 4.392 4.470 0.000 0.000 0.227 9 S C 1.242 175.843 174.600 0.002 0.000 1.026 9 S CA 0.585 58.785 58.200 0.001 0.000 0.981 9 S CB -0.001 63.200 63.200 0.001 0.000 0.818 9 S HN 0.592 nan 8.310 nan 0.000 0.472 10 E N 1.675 121.877 120.200 0.002 0.000 2.072 10 E HA 0.099 4.449 4.350 0.000 0.000 0.190 10 E C 2.124 178.726 176.600 0.003 0.000 0.982 10 E CA 0.795 57.197 56.400 0.003 0.000 0.803 10 E CB -0.497 29.206 29.700 0.004 0.000 0.755 10 E HN 0.604 nan 8.360 nan 0.000 0.453 11 I N 1.030 121.602 120.570 0.002 0.000 2.226 11 I HA -0.244 3.926 4.170 0.000 0.000 0.245 11 I C 2.260 178.378 176.117 0.002 0.000 1.100 11 I CA 0.881 62.182 61.300 0.002 0.000 1.374 11 I CB -0.249 37.750 38.000 -0.001 0.000 1.057 11 I HN -0.034 nan 8.210 nan 0.000 0.413 12 S N 0.109 115.810 115.700 0.002 0.000 2.359 12 S HA -0.222 4.248 4.470 0.000 0.000 0.224 12 S C 2.180 176.781 174.600 0.003 0.000 1.035 12 S CA 1.856 60.058 58.200 0.002 0.000 1.018 12 S CB -0.360 62.841 63.200 0.002 0.000 0.876 12 S HN 0.461 nan 8.310 nan 0.000 0.448 13 S N 0.565 116.267 115.700 0.002 0.000 2.356 13 S HA -0.074 4.396 4.470 0.000 0.000 0.223 13 S C 1.944 176.546 174.600 0.003 0.000 1.032 13 S CA 1.322 59.524 58.200 0.002 0.000 1.005 13 S CB -0.481 62.720 63.200 0.002 0.000 0.867 13 S HN 0.307 nan 8.310 nan 0.000 0.449 14 V N 1.481 121.397 119.914 0.003 0.000 2.453 14 V HA -0.018 4.102 4.120 0.000 0.000 0.247 14 V C 2.064 178.161 176.094 0.005 0.000 1.048 14 V CA 1.710 64.012 62.300 0.003 0.000 1.049 14 V CB -0.424 31.401 31.823 0.003 0.000 0.672 14 V HN 0.597 nan 8.190 nan 0.000 0.457 15 I N 0.818 121.391 120.570 0.005 0.000 2.286 15 I HA -0.185 3.985 4.170 0.000 0.000 0.248 15 I C 2.550 178.672 176.117 0.008 0.000 1.115 15 I CA 1.826 63.130 61.300 0.007 0.000 1.392 15 I CB -0.417 37.587 38.000 0.007 0.000 1.065 15 I HN 0.542 nan 8.210 nan 0.000 0.418 16 S N 0.441 116.145 115.700 0.006 0.000 2.515 16 S HA -0.070 4.400 4.470 0.000 0.000 0.231 16 S C 1.904 176.508 174.600 0.006 0.000 0.987 16 S CA 0.485 58.689 58.200 0.006 0.000 0.936 16 S CB -0.247 62.955 63.200 0.004 0.000 0.766 16 S HN 0.412 nan 8.310 nan 0.000 0.528 17 R N -0.056 120.448 120.500 0.006 0.000 2.312 17 R HA 0.410 4.750 4.340 0.000 0.000 0.205 17 R C -0.167 176.138 176.300 0.008 0.000 0.904 17 R CA -0.171 55.932 56.100 0.006 0.000 1.052 17 R CB 0.031 30.333 30.300 0.003 0.000 1.014 17 R HN 0.393 nan 8.270 nan 0.000 0.503 18 L N 0.538 121.767 121.223 0.011 0.000 2.426 18 L HA 0.235 4.575 4.340 0.000 0.000 0.271 18 L C 0.849 177.733 176.870 0.024 0.000 1.169 18 L CA -0.277 54.572 54.840 0.015 0.000 0.836 18 L CB 0.993 43.063 42.059 0.018 0.000 1.112 18 L HN 0.096 nan 8.230 nan 0.000 0.465 19 G N 0.089 108.906 108.800 0.029 0.000 2.644 19 G HA2 0.232 4.192 3.960 0.000 0.000 0.307 19 G HA3 0.232 4.192 3.960 0.000 0.000 0.307 19 G C -1.116 173.837 174.900 0.089 0.000 1.250 19 G CA -0.566 44.566 45.100 0.052 0.000 0.996 19 G HN 0.703 nan 8.290 nan 0.000 0.489 20 H N -0.417 118.650 119.070 -0.005 0.000 3.070 20 H HA 0.097 4.653 4.556 0.000 0.000 0.313 20 H C 1.517 176.841 175.328 -0.008 0.000 0.997 20 H CA 1.672 57.716 56.048 -0.006 0.000 1.438 20 H CB 0.439 30.198 29.762 -0.005 0.000 1.455 20 H HN 1.005 nan 8.280 nan 0.000 0.575 21 T N 0.617 115.072 114.554 -0.164 0.000 7.013 21 T HA -0.232 4.118 4.350 0.000 0.000 0.288 21 T C 0.072 174.717 174.700 -0.092 0.000 2.146 21 T CA 0.971 62.943 62.100 -0.213 0.000 3.498 21 T CB -1.648 67.016 68.868 -0.339 0.000 1.517 21 T HN 0.673 nan 8.240 nan 0.000 1.113 22 D N 3.020 123.394 120.400 -0.044 0.000 2.423 22 D HA 0.470 5.110 4.640 0.000 0.000 0.238 22 D C 0.989 177.276 176.300 -0.022 0.000 1.142 22 D CA 1.326 55.309 54.000 -0.028 0.000 0.884 22 D CB 1.358 42.153 40.800 -0.009 0.000 1.199 22 D HN 0.856 nan 8.370 nan 0.000 0.438 23 T N -1.084 113.453 114.554 -0.029 0.000 2.912 23 T HA 0.664 5.014 4.350 0.000 0.000 0.288 23 T C -0.593 174.094 174.700 -0.021 0.000 1.030 23 T CA -0.968 61.115 62.100 -0.028 0.000 1.020 23 T CB 1.583 70.419 68.868 -0.053 0.000 1.056 23 T HN 0.123 nan 8.240 nan 0.000 0.480 24 L N 1.983 123.200 121.223 -0.011 0.000 2.436 24 L HA 0.690 5.030 4.340 0.000 0.000 0.268 24 L C -1.079 175.797 176.870 0.011 0.000 0.974 24 L CA -0.729 54.111 54.840 -0.001 0.000 0.826 24 L CB 2.295 44.358 42.059 0.007 0.000 1.291 24 L HN 0.747 nan 8.230 nan 0.000 0.406 25 V N 4.830 124.755 119.914 0.019 0.000 2.483 25 V HA 0.591 4.711 4.120 0.000 0.000 0.295 25 V C -0.426 175.724 176.094 0.092 0.000 1.035 25 V CA -0.796 61.540 62.300 0.061 0.000 0.896 25 V CB 1.807 33.656 31.823 0.043 0.000 0.986 25 V HN 0.451 nan 8.190 nan 0.000 0.447 26 V N 4.341 124.341 119.914 0.144 0.000 2.384 26 V HA 0.531 4.651 4.120 0.000 0.000 0.287 26 V C 0.107 176.386 176.094 0.308 0.000 1.020 26 V CA -0.387 61.996 62.300 0.139 0.000 0.850 26 V CB 1.363 33.176 31.823 -0.017 0.000 0.987 26 V HN 1.177 nan 8.190 nan 0.000 0.436 27 C N 2.602 122.059 119.300 0.262 0.000 2.913 27 C HA 0.951 5.411 4.460 0.000 0.000 0.322 27 C C -0.128 174.999 174.990 0.229 0.000 1.292 27 C CA -0.804 58.380 59.018 0.277 0.000 1.649 27 C CB 1.581 29.451 27.740 0.217 0.000 2.139 27 C HN 0.871 nan 8.230 nan 0.000 0.475 28 D N 0.746 121.232 120.400 0.144 0.000 2.451 28 D HA 0.497 5.137 4.640 0.000 0.000 0.259 28 D C 1.080 177.411 176.300 0.051 0.000 1.201 28 D CA -0.105 53.940 54.000 0.075 0.000 1.028 28 D CB 0.775 41.559 40.800 -0.028 0.000 1.095 28 D HN 0.877 nan 8.370 nan 0.000 0.539 29 A N -0.737 122.096 122.820 0.022 0.000 2.121 29 A HA 0.157 4.477 4.320 0.000 0.000 0.218 29 A C 1.841 179.430 177.584 0.008 0.000 1.154 29 A CA 1.388 53.435 52.037 0.017 0.000 0.679 29 A CB -1.032 17.971 19.000 0.006 0.000 0.795 29 A HN 0.664 nan 8.150 nan 0.000 0.458 30 G N -1.542 107.253 108.800 -0.008 0.000 3.159 30 G HA2 0.390 4.350 3.960 0.000 0.000 0.232 30 G HA3 0.390 4.350 3.960 0.000 0.000 0.232 30 G C 0.233 175.142 174.900 0.016 0.000 1.116 30 G CA -0.205 44.887 45.100 -0.013 0.000 0.767 30 G HN 0.342 nan 8.290 nan 0.000 0.547 31 L N 2.916 124.168 121.223 0.048 0.000 2.410 31 L HA 0.386 4.726 4.340 0.000 0.000 0.273 31 L C -1.684 175.238 176.870 0.086 0.000 1.152 31 L CA -1.814 53.087 54.840 0.102 0.000 0.855 31 L CB 0.525 42.681 42.059 0.162 0.000 1.129 31 L HN -0.078 nan 8.230 nan 0.000 0.463 32 P HA 0.221 nan 4.420 nan 0.000 0.275 32 P C -0.984 176.352 177.300 0.060 0.000 1.228 32 P CA -0.058 63.078 63.100 0.060 0.000 0.786 32 P CB 0.880 32.611 31.700 0.052 0.000 0.927 33 I N 3.657 124.252 120.570 0.042 0.000 2.382 33 I HA 0.258 4.428 4.170 0.000 0.000 0.286 33 I C -2.054 174.075 176.117 0.020 0.000 1.002 33 I CA -2.373 58.948 61.300 0.035 0.000 1.135 33 I CB 1.645 39.665 38.000 0.034 0.000 1.288 33 I HN 0.175 nan 8.210 nan 0.000 0.448 34 P HA 0.131 nan 4.420 nan 0.000 0.272 34 P C 0.017 177.318 177.300 0.001 0.000 1.223 34 P CA -0.318 62.784 63.100 0.002 0.000 0.784 34 P CB 0.426 32.121 31.700 -0.008 0.000 0.923 35 N N -0.703 117.997 118.700 0.001 0.000 2.515 35 N HA -0.107 4.633 4.740 0.000 0.000 0.185 35 N C 0.921 176.430 175.510 -0.003 0.000 1.109 35 N CA 0.581 53.631 53.050 0.000 0.000 0.903 35 N CB -0.880 37.608 38.487 0.001 0.000 0.969 35 N HN 0.319 nan 8.380 nan 0.000 0.450 36 S N -2.383 113.313 115.700 -0.007 0.000 2.607 36 S HA 0.069 4.539 4.470 0.000 0.000 0.224 36 S C 0.491 175.084 174.600 -0.011 0.000 0.969 36 S CA -0.243 57.951 58.200 -0.010 0.000 0.927 36 S CB -0.352 62.840 63.200 -0.014 0.000 0.772 36 S HN 0.224 nan 8.310 nan 0.000 0.533 37 T N 1.272 115.821 114.554 -0.009 0.000 2.900 37 T HA 0.678 5.028 4.350 0.000 0.000 0.295 37 T C -0.597 174.102 174.700 -0.002 0.000 1.044 37 T CA -0.388 61.707 62.100 -0.009 0.000 0.995 37 T CB 1.577 70.437 68.868 -0.012 0.000 1.072 37 T HN 0.419 nan 8.240 nan 0.000 0.473 38 A N 3.238 126.057 122.820 -0.002 0.000 2.425 38 A HA 0.580 4.900 4.320 0.000 0.000 0.249 38 A C 0.280 177.868 177.584 0.007 0.000 1.084 38 A CA -0.249 51.790 52.037 0.002 0.000 0.781 38 A CB 0.200 19.201 19.000 0.001 0.000 1.019 38 A HN 0.759 nan 8.150 nan 0.000 0.490 39 R N 2.799 123.304 120.500 0.009 0.000 2.265 39 R HA 0.539 4.879 4.340 0.000 0.000 0.328 39 R C -1.530 174.778 176.300 0.014 0.000 0.969 39 R CA -0.337 55.771 56.100 0.014 0.000 0.832 39 R CB 0.441 30.750 30.300 0.015 0.000 1.139 39 R HN 0.709 nan 8.270 nan 0.000 0.457 40 I N 4.337 124.917 120.570 0.016 0.000 2.371 40 I HA 0.163 4.333 4.170 0.000 0.000 0.282 40 I C -0.077 176.051 176.117 0.018 0.000 1.031 40 I CA -0.558 60.751 61.300 0.014 0.000 1.180 40 I CB 1.316 39.324 38.000 0.012 0.000 1.336 40 I HN 0.557 nan 8.210 nan 0.000 0.467 44 L N 2.281 123.512 121.223 0.013 0.000 2.189 44 L HA 0.581 4.921 4.340 0.000 0.000 0.199 44 L C 0.783 177.658 176.870 0.009 0.000 1.074 44 L CA 2.480 57.326 54.840 0.010 0.000 0.783 44 L CB 0.311 42.374 42.059 0.008 0.000 0.955 44 L HN 0.991 nan 8.230 nan 0.000 0.460 45 T N -2.283 112.277 114.554 0.010 0.000 2.693 45 T HA 0.291 4.641 4.350 0.000 0.000 0.304 45 T C -1.663 173.042 174.700 0.009 0.000 1.471 45 T CA -0.658 61.446 62.100 0.008 0.000 0.993 45 T CB 1.004 69.875 68.868 0.006 0.000 1.554 45 T HN 0.049 nan 8.240 nan 0.000 0.496 46 Q N 0.889 120.692 119.800 0.005 0.000 2.262 46 Q HA 0.396 4.736 4.340 0.000 0.000 0.298 46 Q C 1.344 177.350 176.000 0.009 0.000 1.083 46 Q CA 1.917 57.723 55.803 0.005 0.000 0.962 46 Q CB -0.188 28.550 28.738 -0.000 0.000 1.104 46 Q HN 1.168 nan 8.270 nan 0.000 0.376 47 G N 1.329 110.137 108.800 0.014 0.000 2.168 47 G HA2 -0.244 3.716 3.960 0.000 0.000 0.263 47 G HA3 -0.244 3.716 3.960 0.000 0.000 0.263 47 G C -0.191 174.722 174.900 0.022 0.000 0.977 47 G CA 0.136 45.248 45.100 0.020 0.000 0.659 47 G HN 0.514 nan 8.290 nan 0.000 0.533 48 V N 2.269 122.194 119.914 0.019 0.000 2.447 48 V HA 0.531 4.651 4.120 0.000 0.000 0.292 48 V C -1.942 174.162 176.094 0.017 0.000 1.021 48 V CA -1.353 60.956 62.300 0.016 0.000 0.850 48 V CB 2.455 34.284 31.823 0.011 0.000 1.005 48 V HN 0.183 nan 8.190 nan 0.000 0.426 49 P HA 0.329 nan 4.420 nan 0.000 0.278 49 P C -0.103 177.215 177.300 0.030 0.000 1.258 49 P CA -0.223 62.886 63.100 0.015 0.000 0.811 49 P CB 1.361 33.063 31.700 0.004 0.000 1.063 50 S N 1.476 117.195 115.700 0.032 0.000 2.624 50 S HA 0.270 4.740 4.470 0.000 0.000 0.263 50 S C 0.393 175.049 174.600 0.094 0.000 1.287 50 S CA -0.550 57.691 58.200 0.068 0.000 0.990 50 S CB -0.134 63.103 63.200 0.062 0.000 0.950 50 S HN 0.412 nan 8.310 nan 0.000 0.561 54 V N 0.811 120.636 119.914 -0.149 0.000 2.323 54 V HA -0.169 3.951 4.120 0.000 0.000 0.244 54 V C 2.080 178.054 176.094 -0.200 0.000 1.041 54 V CA 1.881 64.095 62.300 -0.143 0.000 1.025 54 V CB -0.322 31.433 31.823 -0.114 0.000 0.656 54 V HN 0.140 nan 8.190 nan 0.000 0.451 55 V N 0.783 120.483 119.914 -0.357 0.000 2.287 55 V HA -0.318 3.802 4.120 0.000 0.000 0.248 55 V C 2.425 178.401 176.094 -0.196 0.000 1.053 55 V CA 2.548 64.646 62.300 -0.336 0.000 1.027 55 V CB -0.665 30.830 31.823 -0.547 0.000 0.646 55 V HN 0.677 nan 8.190 nan 0.000 0.447 56 D N -0.054 120.171 120.400 -0.292 0.000 2.092 56 D HA -0.154 4.486 4.640 0.000 0.000 0.193 56 D C 2.027 178.316 176.300 -0.019 0.000 0.994 56 D CA 1.825 55.706 54.000 -0.199 0.000 0.828 56 D CB -0.223 40.432 40.800 -0.243 0.000 0.963 56 D HN 0.223 nan 8.370 nan 0.000 0.450 57 V N 0.011 119.896 119.914 -0.048 0.000 2.295 57 V HA -0.206 3.914 4.120 0.000 0.000 0.246 57 V C 2.770 178.863 176.094 -0.002 0.000 1.049 57 V CA 1.390 63.680 62.300 -0.016 0.000 1.024 57 V CB -0.506 31.301 31.823 -0.026 0.000 0.648 57 V HN 0.139 nan 8.190 nan 0.000 0.447 58 V N 1.104 121.008 119.914 -0.017 0.000 2.332 58 V HA -0.277 3.843 4.120 0.000 0.000 0.248 58 V C 2.690 178.797 176.094 0.022 0.000 1.055 58 V CA 2.639 64.937 62.300 -0.004 0.000 1.038 58 V CB -1.160 30.652 31.823 -0.019 0.000 0.651 58 V HN 0.841 nan 8.190 nan 0.000 0.450 59 T N -2.100 112.485 114.554 0.051 0.000 3.118 59 T HA -0.082 4.268 4.350 0.000 0.000 0.260 59 T C 1.753 176.495 174.700 0.071 0.000 1.139 59 T CA 0.596 62.743 62.100 0.078 0.000 1.085 59 T CB -0.336 68.621 68.868 0.149 0.000 0.934 59 T HN 0.455 nan 8.240 nan 0.000 0.518 60 R N 0.717 121.255 120.500 0.063 0.000 2.148 60 R HA 0.193 4.533 4.340 0.000 0.000 0.223 60 R C 1.322 177.640 176.300 0.029 0.000 1.088 60 R CA 0.757 56.886 56.100 0.048 0.000 0.985 60 R CB 0.062 30.384 30.300 0.038 0.000 0.880 60 R HN 0.569 nan 8.270 nan 0.000 0.451 64 V N 2.734 122.657 119.914 0.016 0.000 2.398 64 V HA 0.264 4.384 4.120 0.000 0.000 0.286 64 V C 1.247 177.352 176.094 0.019 0.000 1.026 64 V CA -0.080 62.233 62.300 0.021 0.000 0.868 64 V CB 1.638 33.471 31.823 0.018 0.000 0.982 64 V HN 0.822 nan 8.190 nan 0.000 0.443 65 E N 4.056 124.277 120.200 0.034 0.000 2.447 65 E HA 0.531 4.881 4.350 0.000 0.000 0.204 65 E C 0.408 177.024 176.600 0.028 0.000 0.977 65 E CA 0.477 56.898 56.400 0.035 0.000 0.950 65 E CB 1.018 30.760 29.700 0.071 0.000 0.975 65 E HN 0.707 nan 8.360 nan 0.000 0.496 66 A N 0.402 123.236 122.820 0.024 0.000 2.612 66 A HA 0.766 5.086 4.320 0.000 0.000 0.293 66 A C -1.561 176.032 177.584 0.014 0.000 1.075 66 A CA -0.356 51.689 52.037 0.013 0.000 0.680 66 A CB 1.776 20.781 19.000 0.009 0.000 1.279 66 A HN 0.294 nan 8.150 nan 0.000 0.411 67 A N 0.833 123.656 122.820 0.004 0.000 2.422 67 A HA 0.805 5.125 4.320 0.000 0.000 0.302 67 A C -1.016 176.561 177.584 -0.012 0.000 1.041 67 A CA -0.355 51.695 52.037 0.021 0.000 0.708 67 A CB 0.803 19.830 19.000 0.045 0.000 1.257 67 A HN 0.849 nan 8.150 nan 0.000 0.414 68 I N 2.102 122.697 120.570 0.041 0.000 2.474 68 I HA 0.539 4.709 4.170 0.000 0.000 0.294 68 I C -0.757 175.487 176.117 0.212 0.000 1.005 68 I CA -0.494 60.837 61.300 0.052 0.000 1.113 68 I CB 1.786 39.824 38.000 0.063 0.000 1.289 68 I HN 0.518 nan 8.210 nan 0.000 0.436 69 L N 4.087 125.356 121.223 0.077 0.000 2.350 69 L HA 0.721 5.061 4.340 0.000 0.000 0.260 69 L C -0.047 176.883 176.870 0.100 0.000 1.015 69 L CA -0.922 53.970 54.840 0.087 0.000 0.821 69 L CB 2.093 44.148 42.059 -0.006 0.000 1.370 69 L HN 0.652 nan 8.230 nan 0.000 0.416 70 A N 0.239 122.983 122.820 -0.126 0.000 2.401 70 A HA 0.337 4.657 4.320 0.000 0.000 0.259 70 A C 1.020 178.574 177.584 -0.051 0.000 1.103 70 A CA -0.140 51.840 52.037 -0.096 0.000 0.789 70 A CB 0.414 19.263 19.000 -0.251 0.000 1.035 70 A HN 0.854 nan 8.150 nan 0.000 0.491 71 T N 1.950 116.495 114.554 -0.015 0.000 2.803 71 T HA -0.141 4.209 4.350 0.000 0.000 0.269 71 T C 1.462 175.991 174.700 -0.285 0.000 1.052 71 T CA 2.220 64.255 62.100 -0.109 0.000 1.136 71 T CB -0.203 68.615 68.868 -0.083 0.000 0.864 71 T HN 0.807 nan 8.240 nan 0.000 0.467 72 E N 0.702 120.646 120.200 -0.426 0.000 2.209 72 E HA -0.033 4.317 4.350 0.000 0.000 0.196 72 E C 1.886 178.160 176.600 -0.543 0.000 0.993 72 E CA 0.374 56.373 56.400 -0.668 0.000 0.819 72 E CB -0.449 28.363 29.700 -1.480 0.000 0.745 72 E HN 0.502 nan 8.360 nan 0.000 0.477 73 I N 0.575 120.889 120.570 -0.425 0.000 2.361 73 I HA -0.337 3.833 4.170 0.000 0.000 0.251 73 I C 1.654 177.589 176.117 -0.303 0.000 1.133 73 I CA 1.234 62.371 61.300 -0.271 0.000 1.413 73 I CB 0.082 37.945 38.000 -0.228 0.000 1.073 73 I HN 0.073 nan 8.210 nan 0.000 0.424 74 K N 0.030 120.177 120.400 -0.422 0.000 2.009 74 K HA -0.213 4.108 4.320 0.000 0.000 0.210 74 K C 2.053 178.559 176.600 -0.156 0.000 1.049 74 K CA 1.362 57.429 56.287 -0.365 0.000 0.929 74 K CB -0.145 32.133 32.500 -0.371 0.000 0.714 74 K HN 0.379 nan 8.250 nan 0.000 0.440 75 Q N 0.208 119.913 119.800 -0.158 0.000 2.302 75 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 75 Q C 1.665 177.627 176.000 -0.063 0.000 0.936 75 Q CA 1.120 56.866 55.803 -0.095 0.000 0.886 75 Q CB 0.446 29.126 28.738 -0.097 0.000 0.986 75 Q HN 0.453 nan 8.270 nan 0.000 0.487 76 Q N -0.396 119.363 119.800 -0.069 0.000 2.319 76 Q HA 0.094 4.434 4.340 0.000 0.000 0.209 76 Q C 0.301 176.307 176.000 0.011 0.000 0.884 76 Q CA 0.052 55.852 55.803 -0.004 0.000 0.938 76 Q CB 0.691 29.465 28.738 0.061 0.000 1.098 76 Q HN 0.043 nan 8.270 nan 0.000 0.517 77 N N 0.187 118.882 118.700 -0.008 0.000 2.636 77 N HA 0.104 4.844 4.740 0.000 0.000 0.287 77 N C -2.259 173.270 175.510 0.032 0.000 1.817 77 N CA -1.401 51.648 53.050 -0.001 0.000 0.842 77 N CB 0.859 39.334 38.487 -0.020 0.000 1.353 77 N HN -0.087 nan 8.380 nan 0.000 0.500 78 P HA -0.179 nan 4.420 nan 0.000 0.216 78 P C 1.295 178.652 177.300 0.094 0.000 1.150 78 P CA 1.092 64.249 63.100 0.095 0.000 0.837 78 P CB 0.672 32.405 31.700 0.054 0.000 0.786 79 Q N -0.678 119.154 119.800 0.053 0.000 2.061 79 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 79 Q C 2.331 178.366 176.000 0.058 0.000 0.984 79 Q CA 1.228 57.057 55.803 0.044 0.000 0.846 79 Q CB -0.605 28.149 28.738 0.028 0.000 0.902 79 Q HN 0.181 nan 8.270 nan 0.000 0.421 80 L N -0.227 121.031 121.223 0.058 0.000 2.109 80 L HA -0.179 4.161 4.340 0.000 0.000 0.207 80 L C 2.452 179.398 176.870 0.127 0.000 1.086 80 L CA 1.555 56.435 54.840 0.067 0.000 0.760 80 L CB -0.464 41.588 42.059 -0.012 0.000 0.910 80 L HN 0.326 nan 8.230 nan 0.000 0.437 81 H N -0.727 118.356 119.070 0.020 0.000 2.319 81 H HA -0.195 4.361 4.556 0.000 0.000 0.297 81 H C 1.874 177.251 175.328 0.082 0.000 1.097 81 H CA 1.756 57.838 56.048 0.057 0.000 1.285 81 H CB 0.372 30.158 29.762 0.040 0.000 1.368 81 H HN 0.371 nan 8.280 nan 0.000 0.495 82 E N -0.079 120.102 120.200 -0.031 0.000 2.051 82 E HA -0.109 4.241 4.350 0.000 0.000 0.192 82 E C 2.317 178.911 176.600 -0.010 0.000 0.991 82 E CA 1.365 57.714 56.400 -0.085 0.000 0.799 82 E CB -0.605 29.076 29.700 -0.032 0.000 0.748 82 E HN 0.513 nan 8.360 nan 0.000 0.449 83 T N 2.014 116.595 114.554 0.046 0.000 2.759 83 T HA -0.161 4.189 4.350 0.000 0.000 0.269 83 T C 1.856 176.627 174.700 0.117 0.000 1.042 83 T CA 0.968 63.114 62.100 0.077 0.000 1.140 83 T CB -0.252 68.669 68.868 0.088 0.000 0.864 83 T HN 0.009 nan 8.240 nan 0.000 0.455 84 L N 0.789 122.102 121.223 0.150 0.000 2.056 84 L HA 0.119 4.459 4.340 0.000 0.000 0.207 84 L C 2.156 179.118 176.870 0.152 0.000 1.078 84 L CA 1.471 56.436 54.840 0.210 0.000 0.749 84 L CB -0.771 41.465 42.059 0.294 0.000 0.901 84 L HN 0.256 nan 8.230 nan 0.000 0.433 85 L N -1.314 119.944 121.223 0.059 0.000 2.046 85 L HA -0.227 4.113 4.340 0.000 0.000 0.208 85 L C 2.319 179.201 176.870 0.020 0.000 1.077 85 L CA 1.759 56.608 54.840 0.013 0.000 0.747 85 L CB -1.053 40.953 42.059 -0.087 0.000 0.896 85 L HN 0.284 nan 8.230 nan 0.000 0.432 86 T N -2.049 112.521 114.554 0.028 0.000 2.684 86 T HA -0.284 4.066 4.350 0.000 0.000 0.267 86 T C 1.808 176.533 174.700 0.041 0.000 1.036 86 T CA 1.854 63.970 62.100 0.027 0.000 1.148 86 T CB -0.389 68.503 68.868 0.039 0.000 0.863 86 T HN 0.441 nan 8.240 nan 0.000 0.436 87 H N 0.973 120.045 119.070 0.002 0.000 2.353 87 H HA 0.080 4.636 4.556 0.000 0.000 0.300 87 H C 1.995 177.313 175.328 -0.018 0.000 1.090 87 H CA 1.300 57.348 56.048 -0.001 0.000 1.327 87 H CB -0.541 29.230 29.762 0.016 0.000 1.383 87 H HN 0.251 nan 8.280 nan 0.000 0.508 88 L N -0.008 121.186 121.223 -0.047 0.000 2.141 88 L HA -0.113 4.227 4.340 0.000 0.000 0.209 88 L C 2.578 179.369 176.870 -0.131 0.000 1.094 88 L CA 1.502 56.280 54.840 -0.103 0.000 0.763 88 L CB -0.345 41.719 42.059 0.010 0.000 0.908 88 L HN 0.440 nan 8.230 nan 0.000 0.437 89 E N -0.099 120.041 120.200 -0.100 0.000 2.072 89 E HA -0.257 4.093 4.350 0.000 0.000 0.191 89 E C 2.217 178.710 176.600 -0.178 0.000 0.985 89 E CA 1.176 57.514 56.400 -0.104 0.000 0.801 89 E CB 0.119 29.780 29.700 -0.065 0.000 0.750 89 E HN 0.494 nan 8.360 nan 0.000 0.452 90 Q N -0.105 119.556 119.800 -0.232 0.000 2.123 90 Q HA -0.132 4.208 4.340 0.000 0.000 0.199 90 Q C 2.183 177.833 176.000 -0.584 0.000 0.966 90 Q CA 0.803 56.381 55.803 -0.375 0.000 0.845 90 Q CB -0.029 28.551 28.738 -0.262 0.000 0.907 90 Q HN 0.227 nan 8.270 nan 0.000 0.439 91 L N 1.446 122.400 121.223 -0.447 0.000 2.017 91 L HA -0.264 4.076 4.340 0.000 0.000 0.208 91 L C 2.464 179.198 176.870 -0.227 0.000 1.073 91 L CA 2.113 56.751 54.840 -0.336 0.000 0.745 91 L CB -0.726 41.134 42.059 -0.332 0.000 0.894 91 L HN 0.307 nan 8.230 nan 0.000 0.432 92 Q N -1.417 118.269 119.800 -0.189 0.000 2.124 92 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 92 Q C 2.014 177.946 176.000 -0.113 0.000 0.977 92 Q CA 1.840 57.574 55.803 -0.114 0.000 0.850 92 Q CB -0.590 28.098 28.738 -0.083 0.000 0.901 92 Q HN 0.662 nan 8.270 nan 0.000 0.429 93 Q N 0.223 119.912 119.800 -0.184 0.000 2.050 93 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 93 Q C 1.852 177.812 176.000 -0.066 0.000 0.980 93 Q CA 1.966 57.680 55.803 -0.149 0.000 0.840 93 Q CB -0.153 28.462 28.738 -0.204 0.000 0.898 93 Q HN 0.739 nan 8.270 nan 0.000 0.424 94 H N -0.322 118.724 119.070 -0.040 0.000 2.423 94 H HA -0.057 4.499 4.556 0.000 0.000 0.297 94 H C 1.940 177.251 175.328 -0.029 0.000 1.075 94 H CA 0.674 56.702 56.048 -0.032 0.000 1.342 94 H CB 0.212 29.953 29.762 -0.035 0.000 1.395 94 H HN 0.268 nan 8.280 nan 0.000 0.530 95 Q N -0.085 119.751 119.800 0.060 0.000 2.311 95 Q HA 0.017 4.357 4.340 0.000 0.000 0.203 95 Q C 1.240 177.247 176.000 0.011 0.000 0.954 95 Q CA 0.575 56.393 55.803 0.025 0.000 0.885 95 Q CB 0.591 29.327 28.738 -0.003 0.000 0.963 95 Q HN 0.662 nan 8.270 nan 0.000 0.471 96 G N 2.344 111.146 108.800 0.004 0.000 2.160 96 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 96 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 96 G C -0.159 174.735 174.900 -0.011 0.000 1.022 96 G CA 0.525 45.624 45.100 -0.002 0.000 0.741 96 G HN 0.463 nan 8.290 nan 0.000 0.508 97 N N -1.297 117.392 118.700 -0.019 0.000 3.283 97 N HA 0.777 5.517 4.740 0.000 0.000 0.338 97 N C -0.806 174.691 175.510 -0.022 0.000 1.517 97 N CA -0.052 52.987 53.050 -0.018 0.000 0.733 97 N CB 1.356 39.833 38.487 -0.017 0.000 1.797 97 N HN 0.356 nan 8.380 nan 0.000 0.637 98 T N 0.075 114.620 114.554 -0.015 0.000 2.906 98 T HA 0.512 4.862 4.350 0.000 0.000 0.302 98 T C -0.852 173.843 174.700 -0.009 0.000 1.002 98 T CA -0.644 61.447 62.100 -0.015 0.000 0.988 98 T CB -0.387 68.476 68.868 -0.008 0.000 0.972 98 T HN 0.410 nan 8.240 nan 0.000 0.447 99 I N 5.146 125.707 120.570 -0.014 0.000 2.379 99 I HA 0.293 4.463 4.170 0.000 0.000 0.290 99 I C 0.719 176.836 176.117 -0.000 0.000 1.063 99 I CA -0.489 60.806 61.300 -0.007 0.000 1.351 99 I CB 0.801 38.793 38.000 -0.015 0.000 1.410 99 I HN 0.422 nan 8.210 nan 0.000 0.505 100 K N 6.679 127.082 120.400 0.005 0.000 2.339 100 K HA 0.387 4.707 4.320 0.000 0.000 0.286 100 K C -0.945 175.649 176.600 -0.011 0.000 1.050 100 K CA -0.452 55.837 56.287 0.005 0.000 0.956 100 K CB 0.658 33.163 32.500 0.009 0.000 0.990 100 K HN 0.394 nan 8.250 nan 0.000 0.475 101 I N 3.208 123.767 120.570 -0.018 0.000 2.404 101 I HA 0.182 4.352 4.170 0.000 0.000 0.293 101 I C -0.356 175.676 176.117 -0.141 0.000 0.992 101 I CA 0.139 61.387 61.300 -0.087 0.000 1.149 101 I CB 1.850 39.820 38.000 -0.051 0.000 1.315 101 I HN 0.671 nan 8.210 nan 0.000 0.446 102 S N 4.434 119.970 115.700 -0.274 0.000 2.627 102 S HA 0.778 5.248 4.470 0.000 0.000 0.283 102 S C -1.375 172.948 174.600 -0.461 0.000 1.127 102 S CA -0.850 57.212 58.200 -0.230 0.000 0.863 102 S CB 1.453 64.627 63.200 -0.043 0.000 1.121 102 S HN 0.300 nan 8.310 nan 0.000 0.479 103 Y N 0.536 120.874 120.300 0.063 0.000 2.425 103 Y HA 0.704 5.254 4.550 0.000 0.000 0.344 103 Y C 0.629 176.560 175.900 0.052 0.000 0.969 103 Y CA -0.480 57.650 58.100 0.050 0.000 1.052 103 Y CB 2.506 40.970 38.460 0.006 0.000 1.215 103 Y HN 1.022 nan 8.280 nan 0.000 0.451 104 T N -2.387 112.287 114.554 0.200 0.000 2.901 104 T HA 0.534 4.884 4.350 0.000 0.000 0.293 104 T C -0.090 174.689 174.700 0.131 0.000 1.084 104 T CA -0.975 61.215 62.100 0.149 0.000 1.008 104 T CB 1.272 70.228 68.868 0.148 0.000 1.170 104 T HN 0.661 nan 8.240 nan 0.000 0.509 105 T N -0.702 113.908 114.554 0.094 0.000 2.906 105 T HA 0.079 4.429 4.350 0.000 0.000 0.320 105 T C 1.082 175.865 174.700 0.138 0.000 1.088 105 T CA 0.352 62.497 62.100 0.076 0.000 1.120 105 T CB 0.236 69.137 68.868 0.055 0.000 1.000 105 T HN 0.892 nan 8.240 nan 0.000 0.550 106 H N 0.975 120.056 119.070 0.018 0.000 2.387 106 H HA -0.050 4.506 4.556 0.000 0.000 0.299 106 H C 1.938 177.365 175.328 0.167 0.000 1.090 106 H CA 2.113 58.209 56.048 0.080 0.000 1.332 106 H CB -0.074 29.731 29.762 0.072 0.000 1.386 106 H HN 0.688 nan 8.280 nan 0.000 0.516 107 E N 0.253 120.464 120.200 0.019 0.000 2.085 107 E HA -0.209 4.141 4.350 0.000 0.000 0.194 107 E C 2.235 178.828 176.600 -0.013 0.000 0.994 107 E CA 1.329 57.710 56.400 -0.033 0.000 0.801 107 E CB -0.345 29.366 29.700 0.019 0.000 0.743 107 E HN 0.562 nan 8.360 nan 0.000 0.453 108 Q N -0.111 119.713 119.800 0.041 0.000 2.123 108 Q HA -0.078 4.262 4.340 0.000 0.000 0.199 108 Q C 1.973 178.010 176.000 0.061 0.000 0.966 108 Q CA 0.972 56.801 55.803 0.044 0.000 0.845 108 Q CB -0.569 28.203 28.738 0.058 0.000 0.907 108 Q HN 0.281 nan 8.270 nan 0.000 0.439 109 F N 0.853 120.776 119.950 -0.045 0.000 2.095 109 F HA -0.194 4.333 4.527 0.000 0.000 0.298 109 F C 1.796 177.558 175.800 -0.062 0.000 1.104 109 F CA 1.822 59.806 58.000 -0.026 0.000 1.232 109 F CB -0.011 39.013 39.000 0.039 0.000 0.987 109 F HN 0.022 nan 8.300 nan 0.000 0.475 110 K N 0.168 120.610 120.400 0.071 0.000 2.063 110 K HA -0.216 4.104 4.320 0.000 0.000 0.208 110 K C 2.065 178.624 176.600 -0.069 0.000 1.048 110 K CA 1.848 58.121 56.287 -0.022 0.000 0.928 110 K CB -0.184 32.260 32.500 -0.094 0.000 0.713 110 K HN 0.254 nan 8.250 nan 0.000 0.442 111 K N 0.751 121.115 120.400 -0.061 0.000 2.057 111 K HA -0.095 4.225 4.320 0.000 0.000 0.207 111 K C 2.023 178.568 176.600 -0.090 0.000 1.049 111 K CA 1.123 57.374 56.287 -0.059 0.000 0.931 111 K CB -0.077 32.400 32.500 -0.038 0.000 0.714 111 K HN 0.067 nan 8.250 nan 0.000 0.440 112 L N 0.792 121.934 121.223 -0.134 0.000 2.131 112 L HA -0.179 4.161 4.340 0.000 0.000 0.210 112 L C 2.578 179.326 176.870 -0.204 0.000 1.092 112 L CA 1.545 56.282 54.840 -0.171 0.000 0.759 112 L CB -1.095 40.837 42.059 -0.212 0.000 0.903 112 L HN 0.406 nan 8.230 nan 0.000 0.435 113 T N -2.471 111.929 114.554 -0.257 0.000 2.849 113 T HA -0.167 4.183 4.350 0.000 0.000 0.270 113 T C 1.855 176.493 174.700 -0.104 0.000 1.066 113 T CA 0.955 62.937 62.100 -0.198 0.000 1.130 113 T CB -0.358 68.418 68.868 -0.154 0.000 0.864 113 T HN 0.335 nan 8.240 nan 0.000 0.481 114 A N 1.760 124.529 122.820 -0.084 0.000 2.125 114 A HA -0.034 4.286 4.320 0.000 0.000 0.219 114 A C 1.931 179.484 177.584 -0.051 0.000 1.156 114 A CA 1.361 53.366 52.037 -0.053 0.000 0.671 114 A CB -0.361 18.613 19.000 -0.043 0.000 0.794 114 A HN 0.530 nan 8.150 nan 0.000 0.459 115 D N -0.277 120.084 120.400 -0.066 0.000 2.369 115 D HA 0.069 4.709 4.640 0.000 0.000 0.211 115 D C 0.920 177.185 176.300 -0.057 0.000 1.077 115 D CA 0.695 54.661 54.000 -0.058 0.000 0.842 115 D CB 0.157 40.919 40.800 -0.063 0.000 0.947 115 D HN 0.518 nan 8.370 nan 0.000 0.509 116 S N 0.042 115.704 115.700 -0.063 0.000 2.624 116 S HA 0.114 4.584 4.470 0.000 0.000 0.263 116 S C 1.242 175.823 174.600 -0.033 0.000 1.287 116 S CA -0.451 57.717 58.200 -0.053 0.000 0.990 116 S CB 1.933 65.097 63.200 -0.060 0.000 0.950 116 S HN -0.161 nan 8.310 nan 0.000 0.561 117 Q N 0.261 120.047 119.800 -0.024 0.000 2.187 117 Q HA 0.327 4.667 4.340 0.000 0.000 0.199 117 Q C 0.629 176.624 176.000 -0.009 0.000 0.957 117 Q CA 1.127 56.921 55.803 -0.015 0.000 0.857 117 Q CB -0.202 28.530 28.738 -0.010 0.000 0.929 117 Q HN 0.889 nan 8.270 nan 0.000 0.453 118 A N -0.543 122.273 122.820 -0.008 0.000 2.605 118 A HA 0.552 4.872 4.320 0.000 0.000 0.294 118 A C -1.422 176.165 177.584 0.006 0.000 1.062 118 A CA -0.601 51.436 52.037 0.000 0.000 0.682 118 A CB 1.432 20.434 19.000 0.004 0.000 1.278 118 A HN -0.076 nan 8.150 nan 0.000 0.410 119 V N 2.099 122.022 119.914 0.015 0.000 2.384 119 V HA 0.403 4.523 4.120 0.000 0.000 0.287 119 V C -0.415 175.701 176.094 0.037 0.000 1.020 119 V CA -0.144 62.176 62.300 0.033 0.000 0.850 119 V CB 1.219 33.067 31.823 0.042 0.000 0.987 119 V HN 0.646 nan 8.190 nan 0.000 0.436 120 I N 5.522 126.118 120.570 0.043 0.000 2.297 120 I HA 0.426 4.596 4.170 0.000 0.000 0.291 120 I C 0.561 176.712 176.117 0.056 0.000 1.033 120 I CA -0.176 61.146 61.300 0.036 0.000 1.253 120 I CB 0.692 38.703 38.000 0.019 0.000 1.396 120 I HN 0.520 nan 8.210 nan 0.000 0.476 121 R N 5.813 126.344 120.500 0.052 0.000 2.221 121 R HA 0.358 4.698 4.340 0.000 0.000 0.327 121 R C 0.065 176.400 176.300 0.057 0.000 1.033 121 R CA -0.232 55.907 56.100 0.064 0.000 0.887 121 R CB 1.028 31.359 30.300 0.052 0.000 1.057 121 R HN 0.804 nan 8.270 nan 0.000 0.455 122 S N 2.180 117.929 115.700 0.081 0.000 2.738 122 S HA 0.366 4.836 4.470 0.000 0.000 0.284 122 S C 0.943 175.582 174.600 0.064 0.000 1.146 122 S CA -0.448 57.796 58.200 0.073 0.000 0.997 122 S CB 1.691 64.957 63.200 0.110 0.000 1.081 122 S HN 0.677 nan 8.310 nan 0.000 0.553 123 G N -0.632 108.200 108.800 0.053 0.000 3.233 123 G HA2 0.175 4.135 3.960 0.000 0.000 0.227 123 G HA3 0.175 4.135 3.960 0.000 0.000 0.227 123 G C 0.185 175.109 174.900 0.040 0.000 1.175 123 G CA -0.266 44.857 45.100 0.038 0.000 0.781 123 G HN 0.745 nan 8.290 nan 0.000 0.542 124 E N -0.314 119.926 120.200 0.066 0.000 2.465 124 E HA 0.153 4.503 4.350 0.000 0.000 0.260 124 E C 0.671 177.273 176.600 0.003 0.000 0.980 124 E CA -0.020 56.412 56.400 0.054 0.000 0.927 124 E CB 0.397 30.162 29.700 0.108 0.000 0.934 124 E HN 0.066 nan 8.360 nan 0.000 0.459 125 C N 3.449 122.739 119.300 -0.016 0.000 3.228 125 C HA 0.194 4.654 4.460 0.000 0.000 0.290 125 C C 0.525 175.473 174.990 -0.071 0.000 1.301 125 C CA 0.311 59.304 59.018 -0.042 0.000 1.703 125 C CB -1.228 26.495 27.740 -0.028 0.000 2.141 125 C HN 0.760 nan 8.230 nan 0.000 0.656 126 S N 2.255 117.911 115.700 -0.074 0.000 2.600 126 S HA 0.384 4.854 4.470 0.000 0.000 0.265 126 S C -2.882 171.625 174.600 -0.155 0.000 1.325 126 S CA -0.595 57.549 58.200 -0.095 0.000 1.002 126 S CB -0.230 62.924 63.200 -0.076 0.000 0.921 126 S HN 0.173 nan 8.310 nan 0.000 0.554 127 P HA 0.302 nan 4.420 nan 0.000 0.279 127 P C -0.776 176.390 177.300 -0.223 0.000 1.239 127 P CA -0.191 62.739 63.100 -0.283 0.000 0.789 127 P CB -0.296 31.300 31.700 -0.173 0.000 0.933 128 Y N -0.467 119.668 120.300 -0.275 0.000 3.825 128 Y HA -0.234 4.316 4.550 0.000 0.000 0.221 128 Y C 0.851 176.530 175.900 -0.369 0.000 1.195 128 Y CA 0.640 58.529 58.100 -0.351 0.000 1.699 128 Y CB -2.623 35.626 38.460 -0.352 0.000 1.531 128 Y HN 0.444 nan 8.280 nan 0.000 0.640 129 A N 1.167 123.802 122.820 -0.308 0.000 3.037 129 A HA 0.467 4.787 4.320 0.000 0.000 0.272 129 A C 0.232 177.548 177.584 -0.447 0.000 1.723 129 A CA -0.207 51.462 52.037 -0.614 0.000 1.413 129 A CB -0.326 18.307 19.000 -0.611 0.000 1.112 129 A HN 0.360 nan 8.150 nan 0.000 0.606 130 N N 0.106 118.660 118.700 -0.243 0.000 2.260 130 N HA 0.489 5.229 4.740 0.000 0.000 0.293 130 N C -1.754 173.931 175.510 0.291 0.000 1.058 130 N CA -0.343 52.785 53.050 0.130 0.000 0.824 130 N CB 2.409 40.906 38.487 0.017 0.000 1.551 130 N HN 0.196 nan 8.380 nan 0.000 0.475 131 V N 2.438 122.713 119.914 0.603 0.000 2.760 131 V HA 0.539 4.659 4.120 0.000 0.000 0.309 131 V C -1.043 175.307 176.094 0.428 0.000 1.077 131 V CA -0.705 61.922 62.300 0.545 0.000 0.910 131 V CB 2.099 34.187 31.823 0.441 0.000 1.008 131 V HN 0.559 nan 8.190 nan 0.000 0.424 132 I N 7.010 127.764 120.570 0.307 0.000 2.304 132 I HA 0.385 4.555 4.170 0.000 0.000 0.291 132 I C -0.468 175.688 176.117 0.066 0.000 1.018 132 I CA -0.248 61.087 61.300 0.059 0.000 1.260 132 I CB 1.243 39.165 38.000 -0.129 0.000 1.390 132 I HN 0.381 nan 8.210 nan 0.000 0.475 133 L N 6.350 127.601 121.223 0.048 0.000 2.295 133 L HA 0.452 4.792 4.340 0.000 0.000 0.285 133 L C -0.691 176.189 176.870 0.016 0.000 1.035 133 L CA -0.539 54.324 54.840 0.039 0.000 0.806 133 L CB 1.428 43.511 42.059 0.041 0.000 1.214 133 L HN 0.613 nan 8.230 nan 0.000 0.426 134 C N 2.695 122.005 119.300 0.017 0.000 2.329 134 C HA 0.711 5.171 4.460 0.000 0.000 0.329 134 C C 0.812 175.824 174.990 0.037 0.000 1.275 134 C CA -1.095 57.931 59.018 0.013 0.000 1.726 134 C CB 0.668 28.410 27.740 0.004 0.000 2.291 134 C HN 0.862 nan 8.230 nan 0.000 0.514 135 A N 2.729 125.576 122.820 0.046 0.000 2.409 135 A HA 0.752 5.072 4.320 0.000 0.000 0.262 135 A C 0.464 178.146 177.584 0.162 0.000 1.113 135 A CA 0.344 52.425 52.037 0.075 0.000 0.790 135 A CB -0.052 18.985 19.000 0.062 0.000 1.046 135 A HN 1.521 nan 8.150 nan 0.000 0.496 136 G N -0.037 108.834 108.800 0.119 0.000 2.556 136 G HA2 0.630 4.590 3.960 0.000 0.000 0.294 136 G HA3 0.630 4.590 3.960 0.000 0.000 0.294 136 G C -0.988 173.896 174.900 -0.026 0.000 1.516 136 G CA 0.180 45.339 45.100 0.099 0.000 0.824 136 G HN 1.962 nan 8.290 nan 0.000 0.535 137 V N -1.895 117.943 119.914 -0.128 0.000 3.102 137 V HA 0.935 5.055 4.120 0.000 0.000 0.312 137 V C 0.234 176.256 176.094 -0.121 0.000 1.135 137 V CA -0.532 61.711 62.300 -0.095 0.000 1.022 137 V CB 1.311 33.086 31.823 -0.080 0.000 1.056 137 V HN 0.939 nan 8.190 nan 0.000 0.436 138 T N 0.000 114.510 114.554 -0.073 0.000 3.816 138 T HA 0.000 4.350 4.350 0.000 0.000 0.228 138 T CA 0.000 62.062 62.100 -0.063 0.000 1.349 138 T CB 0.000 68.846 68.868 -0.036 0.000 0.612 138 T HN 0.000 nan 8.240 nan 0.000 0.658