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 1sa1_1_E DATA FIRST_RESID 6 DATA SEQUENCE MEVIELNKCT SGQSFEVILK PPSFDGVPEF NASLPRRXXP SLEEIQKKLE DATA SEQUENCE AAEERRKYQE AELLKHLAEK REHEREVIQK AIEENNNFIK MAKEKLAQKM DATA SEQUENCE ESNKENREAH LAAMLERLQE KDKHAEEVRK NKELKE 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.282 176.300 -0.029 0.000 1.140 6 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 6 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 7 E N 1.402 121.580 120.200 -0.037 0.000 2.990 7 E HA 0.123 4.473 4.350 -0.000 0.000 0.356 7 E C -0.088 176.474 176.600 -0.062 0.000 0.727 7 E CA 1.335 57.705 56.400 -0.050 0.000 1.233 7 E CB -1.660 28.020 29.700 -0.034 0.000 0.780 7 E HN 0.861 nan 8.360 nan 0.000 0.450 8 V N 0.215 120.066 119.914 -0.105 0.000 3.700 8 V HA 0.908 5.028 4.120 -0.000 0.000 0.277 8 V C 1.371 177.435 176.094 -0.050 0.000 1.067 8 V CA 0.534 62.757 62.300 -0.128 0.000 0.897 8 V CB 1.070 32.693 31.823 -0.334 0.000 1.231 8 V HN 2.466 nan 8.190 nan 0.000 0.425 9 I N 0.420 120.990 120.570 -0.001 0.000 2.612 9 I HA 0.635 4.805 4.170 -0.000 0.000 0.273 9 I C -0.561 175.618 176.117 0.102 0.000 1.266 9 I CA -0.398 60.925 61.300 0.039 0.000 1.125 9 I CB 0.460 38.486 38.000 0.042 0.000 1.382 9 I HN 0.774 nan 8.210 nan 0.000 0.463 10 E N 4.090 124.345 120.200 0.092 0.000 2.220 10 E HA 0.543 4.893 4.350 -0.000 0.000 0.272 10 E C -0.556 176.113 176.600 0.115 0.000 1.099 10 E CA 0.031 56.524 56.400 0.155 0.000 0.907 10 E CB 0.850 30.620 29.700 0.117 0.000 1.022 10 E HN 0.709 nan 8.360 nan 0.000 0.428 11 L N 4.264 125.560 121.223 0.122 0.000 2.426 11 L HA 0.339 4.679 4.340 -0.000 0.000 0.255 11 L C 0.108 176.997 176.870 0.031 0.000 1.080 11 L CA -0.014 54.862 54.840 0.060 0.000 0.960 11 L CB -0.361 41.726 42.059 0.047 0.000 1.326 11 L HN 0.876 nan 8.230 nan 0.000 0.441 12 N N 2.481 121.200 118.700 0.032 0.000 4.833 12 N HA -0.134 4.606 4.740 -0.000 0.000 0.359 12 N C -0.651 174.871 175.510 0.021 0.000 1.892 12 N CA 0.161 53.221 53.050 0.018 0.000 2.750 12 N CB -0.244 38.245 38.487 0.004 0.000 0.450 12 N HN 0.446 nan 8.380 nan 0.000 0.700 13 K N 0.046 120.456 120.400 0.016 0.000 2.581 13 K HA 0.683 5.003 4.320 -0.000 0.000 0.249 13 K C -1.367 175.238 176.600 0.009 0.000 0.966 13 K CA -0.435 55.862 56.287 0.017 0.000 0.811 13 K CB 1.596 34.112 32.500 0.026 0.000 1.223 13 K HN 0.990 nan 8.250 nan 0.000 0.438 14 C N 0.682 119.985 119.300 0.004 0.000 3.044 14 C HA 0.541 5.001 4.460 -0.000 0.000 0.315 14 C C 2.119 177.110 174.990 0.001 0.000 1.320 14 C CA -0.377 58.642 59.018 0.000 0.000 1.582 14 C CB 1.227 28.964 27.740 -0.005 0.000 2.039 14 C HN 1.058 nan 8.230 nan 0.000 0.466 15 T N 0.016 114.570 114.554 -0.000 0.000 2.620 15 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 15 T C 1.312 176.011 174.700 -0.001 0.000 1.044 15 T CA 2.973 65.073 62.100 0.000 0.000 1.161 15 T CB -0.689 68.178 68.868 -0.001 0.000 0.862 15 T HN 1.120 nan 8.240 nan 0.000 0.438 16 S N -0.182 115.516 115.700 -0.004 0.000 2.651 16 S HA 0.621 5.091 4.470 -0.000 0.000 0.246 16 S C 0.842 175.435 174.600 -0.011 0.000 1.039 16 S CA 0.453 58.649 58.200 -0.006 0.000 1.013 16 S CB 0.103 63.298 63.200 -0.007 0.000 0.861 16 S HN 1.164 nan 8.310 nan 0.000 0.485 17 G N -0.244 108.548 108.800 -0.012 0.000 2.500 17 G HA2 0.608 4.568 3.960 -0.000 0.000 0.299 17 G HA3 0.608 4.568 3.960 -0.000 0.000 0.299 17 G C -1.871 173.018 174.900 -0.020 0.000 1.242 17 G CA -0.102 44.985 45.100 -0.022 0.000 0.859 17 G HN 0.628 nan 8.290 nan 0.000 0.481 18 Q N -1.472 118.303 119.800 -0.043 0.000 2.849 18 Q HA 0.543 4.883 4.340 -0.000 0.000 0.267 18 Q C -1.540 174.382 176.000 -0.130 0.000 0.957 18 Q CA 0.152 55.932 55.803 -0.037 0.000 0.856 18 Q CB 0.850 29.599 28.738 0.019 0.000 1.740 18 Q HN 1.677 nan 8.270 nan 0.000 0.441 19 S N 1.391 117.019 115.700 -0.120 0.000 2.667 19 S HA 0.983 5.453 4.470 -0.000 0.000 0.292 19 S C -0.660 173.833 174.600 -0.180 0.000 1.126 19 S CA -0.263 57.779 58.200 -0.263 0.000 0.881 19 S CB 0.953 64.068 63.200 -0.142 0.000 1.132 19 S HN 0.662 nan 8.310 nan 0.000 0.492 20 F N -1.154 118.797 119.950 0.002 0.000 3.715 20 F HA 0.859 5.386 4.527 -0.000 0.000 0.281 20 F C -0.647 175.155 175.800 0.002 0.000 1.387 20 F CA -0.672 57.330 58.000 0.002 0.000 0.980 20 F CB 0.854 39.855 39.000 0.002 0.000 1.961 20 F HN 0.601 nan 8.300 nan 0.000 0.373 21 E N 0.190 120.702 120.200 0.520 0.000 3.386 21 E HA 0.490 4.839 4.350 -0.000 0.000 0.370 21 E C -1.936 174.783 176.600 0.199 0.000 1.006 21 E CA -0.307 56.251 56.400 0.263 0.000 0.812 21 E CB 1.902 31.683 29.700 0.135 0.000 1.301 21 E HN 0.941 nan 8.360 nan 0.000 0.460 22 V N 3.708 123.724 119.914 0.171 0.000 2.320 22 V HA 0.741 4.861 4.120 -0.000 0.000 0.265 22 V C 0.580 176.706 176.094 0.055 0.000 1.048 22 V CA 0.192 62.532 62.300 0.065 0.000 0.865 22 V CB 0.686 32.540 31.823 0.052 0.000 1.043 22 V HN 0.593 nan 8.190 nan 0.000 0.474 23 I N 3.880 124.472 120.570 0.037 0.000 2.395 23 I HA 0.646 4.816 4.170 -0.000 0.000 0.289 23 I C 0.720 176.847 176.117 0.017 0.000 1.023 23 I CA 0.048 61.365 61.300 0.028 0.000 1.350 23 I CB 1.025 39.039 38.000 0.024 0.000 1.409 23 I HN 0.758 nan 8.210 nan 0.000 0.507 24 L N 4.046 125.279 121.223 0.017 0.000 2.433 24 L HA 0.589 4.929 4.340 -0.000 0.000 0.200 24 L C 1.201 178.077 176.870 0.008 0.000 1.059 24 L CA 1.647 56.494 54.840 0.012 0.000 0.835 24 L CB -0.090 41.978 42.059 0.016 0.000 1.076 24 L HN 0.922 nan 8.230 nan 0.000 0.481 25 K N 0.108 120.515 120.400 0.010 0.000 2.550 25 K HA 0.712 5.032 4.320 -0.000 0.000 0.252 25 K C -2.751 173.856 176.600 0.011 0.000 0.943 25 K CA -1.039 55.253 56.287 0.009 0.000 0.806 25 K CB -0.385 32.120 32.500 0.008 0.000 1.289 25 K HN -0.020 nan 8.250 nan 0.000 0.435 26 P HA 0.420 nan 4.420 nan 0.000 0.275 26 P C -1.434 175.874 177.300 0.013 0.000 1.266 26 P CA -0.859 62.248 63.100 0.012 0.000 0.793 26 P CB 0.359 32.065 31.700 0.010 0.000 1.074 27 P HA -0.025 nan 4.420 nan 0.000 0.213 27 P C -0.183 177.127 177.300 0.017 0.000 1.169 27 P CA 1.023 64.134 63.100 0.017 0.000 0.885 27 P CB 0.040 31.752 31.700 0.020 0.000 0.779 28 S N -2.886 112.823 115.700 0.015 0.000 4.083 28 S HA 0.135 4.605 4.470 -0.000 0.000 0.365 28 S C -0.678 173.932 174.600 0.017 0.000 0.939 28 S CA -0.157 58.053 58.200 0.016 0.000 0.921 28 S CB -2.270 60.941 63.200 0.017 0.000 0.723 28 S HN 0.372 nan 8.310 nan 0.000 0.611 29 F N -0.507 119.452 119.950 0.014 0.000 2.561 29 F HA 0.857 5.384 4.527 -0.000 0.000 0.321 29 F C 0.573 176.378 175.800 0.009 0.000 1.065 29 F CA -0.095 57.913 58.000 0.013 0.000 0.934 29 F CB 1.312 40.319 39.000 0.012 0.000 1.215 29 F HN 0.913 nan 8.300 nan 0.000 0.471 30 D N 0.879 121.283 120.400 0.007 0.000 3.486 30 D HA 0.586 5.226 4.640 -0.000 0.000 0.294 30 D C 0.766 177.064 176.300 -0.003 0.000 1.593 30 D CA 0.588 54.589 54.000 0.002 0.000 0.776 30 D CB -0.012 40.789 40.800 0.002 0.000 1.353 30 D HN 2.629 nan 8.370 nan 0.000 0.608 31 G N -1.751 107.047 108.800 -0.003 0.000 2.953 31 G HA2 0.349 4.309 3.960 -0.000 0.000 0.421 31 G HA3 0.349 4.309 3.960 -0.000 0.000 0.421 31 G C 0.912 175.801 174.900 -0.018 0.000 1.531 31 G CA 0.608 45.700 45.100 -0.014 0.000 0.971 31 G HN 1.708 nan 8.290 nan 0.000 0.558 32 V N -0.140 119.750 119.914 -0.041 0.000 5.573 32 V HA 0.536 4.656 4.120 -0.000 0.000 0.108 32 V C 0.340 176.359 176.094 -0.125 0.000 1.080 32 V CA 1.043 63.317 62.300 -0.044 0.000 1.086 32 V CB -1.363 30.470 31.823 0.017 0.000 1.574 32 V HN 0.883 nan 8.190 nan 0.000 0.634 33 P HA 0.503 nan 4.420 nan 0.000 0.196 33 P C 0.255 177.175 177.300 -0.634 0.000 1.065 33 P CA 2.205 64.948 63.100 -0.595 0.000 0.803 33 P CB -0.126 30.655 31.700 -1.532 0.000 0.673 34 E N -1.568 118.067 120.200 -0.942 0.000 2.296 34 E HA -0.011 4.339 4.350 -0.000 0.000 0.306 34 E C -0.735 175.654 176.600 -0.351 0.000 1.075 34 E CA -0.118 55.985 56.400 -0.496 0.000 0.907 34 E CB -2.818 26.744 29.700 -0.231 0.000 1.254 34 E HN 0.333 nan 8.360 nan 0.000 0.429 35 F N -0.465 119.485 119.950 0.001 0.000 2.293 35 F HA 0.609 5.136 4.527 -0.000 0.000 0.370 35 F C 1.615 177.415 175.800 0.001 0.000 1.090 35 F CA -0.146 57.855 58.000 0.001 0.000 1.133 35 F CB 0.531 39.532 39.000 0.001 0.000 1.360 35 F HN 1.008 nan 8.300 nan 0.000 0.489 36 N N 0.907 119.690 118.700 0.139 0.000 2.666 36 N HA -0.260 4.480 4.740 -0.000 0.000 0.248 36 N C 0.618 176.150 175.510 0.037 0.000 1.118 36 N CA 0.806 53.898 53.050 0.070 0.000 0.722 36 N CB -1.625 36.901 38.487 0.064 0.000 1.050 36 N HN 1.024 nan 8.380 nan 0.000 0.550 37 A N -1.089 121.735 122.820 0.008 0.000 3.029 37 A HA 0.639 4.958 4.320 -0.000 0.000 0.251 37 A C 1.163 178.732 177.584 -0.026 0.000 1.749 37 A CA 1.006 53.028 52.037 -0.025 0.000 1.386 37 A CB -1.095 17.860 19.000 -0.075 0.000 1.043 37 A HN 1.975 nan 8.150 nan 0.000 0.638 38 S N -0.407 115.289 115.700 -0.007 0.000 2.513 38 S HA 0.550 5.020 4.470 -0.000 0.000 0.276 38 S C 1.377 175.972 174.600 -0.007 0.000 1.254 38 S CA -0.015 58.183 58.200 -0.004 0.000 1.053 38 S CB 0.380 63.584 63.200 0.007 0.000 0.958 38 S HN 1.506 nan 8.310 nan 0.000 0.491 39 L N 2.478 123.696 121.223 -0.009 0.000 2.046 39 L HA 0.184 4.523 4.340 -0.000 0.000 0.208 39 L C -0.311 176.556 176.870 -0.005 0.000 1.077 39 L CA 1.264 56.098 54.840 -0.009 0.000 0.747 39 L CB -2.468 39.584 42.059 -0.011 0.000 0.896 39 L HN 0.742 nan 8.230 nan 0.000 0.432 40 P HA 0.591 nan 4.420 nan 0.000 0.251 40 P C -0.453 176.849 177.300 0.002 0.000 1.718 40 P CA 0.195 63.295 63.100 -0.000 0.000 1.119 40 P CB -0.081 31.620 31.700 0.001 0.000 1.762 41 R N 0.732 121.233 120.500 0.001 0.000 2.534 41 R HA 0.824 5.164 4.340 -0.000 0.000 0.301 41 R C 0.398 176.700 176.300 0.003 0.000 0.961 41 R CA -0.429 55.673 56.100 0.004 0.000 0.871 41 R CB 0.426 30.728 30.300 0.004 0.000 1.170 41 R HN 0.551 nan 8.270 nan 0.000 0.446 46 S N 0.299 116.000 115.700 0.002 0.000 2.745 46 S HA 0.978 5.448 4.470 -0.000 0.000 0.292 46 S C -0.228 174.373 174.600 0.001 0.000 1.127 46 S CA -0.223 57.978 58.200 0.002 0.000 1.007 46 S CB 1.229 64.430 63.200 0.002 0.000 1.165 46 S HN 0.580 nan 8.310 nan 0.000 0.544 47 L N 0.561 121.785 121.223 0.001 0.000 2.441 47 L HA 0.922 5.262 4.340 -0.000 0.000 0.270 47 L C 0.822 177.693 176.870 0.001 0.000 0.973 47 L CA -0.169 54.672 54.840 0.001 0.000 0.842 47 L CB -0.406 41.654 42.059 0.001 0.000 1.239 47 L HN 0.987 nan 8.230 nan 0.000 0.406 48 E N 0.898 121.098 120.200 0.001 0.000 2.284 48 E HA -0.148 4.202 4.350 -0.000 0.000 0.200 48 E C 1.824 178.425 176.600 0.001 0.000 1.008 48 E CA 2.817 59.218 56.400 0.001 0.000 0.829 48 E CB -0.821 28.879 29.700 0.001 0.000 0.744 48 E HN 1.848 nan 8.360 nan 0.000 0.491 49 E N -0.543 119.657 120.200 0.000 0.000 2.118 49 E HA 0.094 4.444 4.350 -0.000 0.000 0.195 49 E C 2.051 178.651 176.600 0.000 0.000 0.992 49 E CA 1.776 58.176 56.400 0.000 0.000 0.804 49 E CB -1.135 28.565 29.700 -0.000 0.000 0.741 49 E HN 1.455 nan 8.360 nan 0.000 0.458 50 I N 1.471 122.042 120.570 0.001 0.000 3.309 50 I HA 0.403 4.573 4.170 -0.000 0.000 0.287 50 I C 1.967 178.085 176.117 0.002 0.000 1.221 50 I CA 1.244 62.545 61.300 0.001 0.000 1.575 50 I CB -1.454 36.547 38.000 0.002 0.000 1.254 50 I HN 0.548 nan 8.210 nan 0.000 0.600 51 Q N 1.157 120.958 119.800 0.001 0.000 2.250 51 Q HA -0.008 4.332 4.340 -0.000 0.000 0.200 51 Q C 2.135 178.136 176.000 0.002 0.000 0.941 51 Q CA 1.350 57.154 55.803 0.002 0.000 0.872 51 Q CB -0.062 28.677 28.738 0.001 0.000 0.965 51 Q HN 0.667 nan 8.270 nan 0.000 0.480 52 K N 0.357 120.758 120.400 0.001 0.000 2.643 52 K HA 0.030 4.350 4.320 -0.000 0.000 0.193 52 K C 1.613 178.213 176.600 0.001 0.000 1.027 52 K CA 1.238 57.525 56.287 0.000 0.000 1.033 52 K CB -1.042 31.458 32.500 -0.001 0.000 0.827 52 K HN 0.474 nan 8.250 nan 0.000 0.500 53 K N -0.414 119.987 120.400 0.002 0.000 2.348 53 K HA 0.423 4.743 4.320 -0.000 0.000 0.194 53 K C 1.890 178.492 176.600 0.005 0.000 1.052 53 K CA 0.678 56.967 56.287 0.003 0.000 1.004 53 K CB -0.129 32.373 32.500 0.003 0.000 0.873 53 K HN 0.247 nan 8.250 nan 0.000 0.523 54 L N 0.962 122.187 121.223 0.004 0.000 2.240 54 L HA 0.108 4.447 4.340 -0.000 0.000 0.211 54 L C 2.278 179.152 176.870 0.007 0.000 1.106 54 L CA 1.451 56.294 54.840 0.006 0.000 0.793 54 L CB 0.271 42.333 42.059 0.005 0.000 0.927 54 L HN 0.512 nan 8.230 nan 0.000 0.446 55 E N -0.694 119.509 120.200 0.005 0.000 2.016 55 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 55 E C 2.092 178.696 176.600 0.006 0.000 0.985 55 E CA 0.952 57.355 56.400 0.005 0.000 0.802 55 E CB -0.250 29.451 29.700 0.002 0.000 0.762 55 E HN 0.489 nan 8.360 nan 0.000 0.448 56 A N 0.499 123.322 122.820 0.004 0.000 2.272 56 A HA -0.061 4.259 4.320 -0.000 0.000 0.213 56 A C 1.966 179.557 177.584 0.012 0.000 1.183 56 A CA 1.431 53.470 52.037 0.004 0.000 0.719 56 A CB -0.464 18.536 19.000 -0.000 0.000 0.771 56 A HN 0.309 nan 8.150 nan 0.000 0.484 57 A N -0.096 122.733 122.820 0.015 0.000 1.956 57 A HA 0.076 4.396 4.320 -0.000 0.000 0.212 57 A C 1.883 179.483 177.584 0.027 0.000 1.188 57 A CA 1.064 53.113 52.037 0.021 0.000 0.675 57 A CB -0.246 18.764 19.000 0.016 0.000 0.845 57 A HN 0.648 nan 8.150 nan 0.000 0.455 58 E N 0.124 120.337 120.200 0.022 0.000 2.371 58 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 58 E C 1.531 178.150 176.600 0.032 0.000 1.012 58 E CA 1.095 57.510 56.400 0.025 0.000 0.860 58 E CB -0.145 29.565 29.700 0.017 0.000 0.811 58 E HN 0.519 nan 8.360 nan 0.000 0.502 59 E N 1.546 121.762 120.200 0.027 0.000 2.427 59 E HA -0.035 4.315 4.350 -0.000 0.000 0.196 59 E C 1.834 178.473 176.600 0.064 0.000 1.028 59 E CA 0.648 57.064 56.400 0.027 0.000 0.864 59 E CB -0.488 29.211 29.700 -0.003 0.000 0.813 59 E HN 0.280 nan 8.360 nan 0.000 0.514 60 R N -0.904 119.646 120.500 0.083 0.000 2.080 60 R HA 0.089 4.429 4.340 -0.000 0.000 0.222 60 R C 2.644 179.035 176.300 0.151 0.000 1.107 60 R CA 0.933 57.124 56.100 0.150 0.000 0.980 60 R CB -0.037 30.326 30.300 0.106 0.000 0.879 60 R HN 0.397 nan 8.270 nan 0.000 0.439 61 R N 1.320 121.871 120.500 0.084 0.000 2.075 61 R HA -0.183 4.157 4.340 -0.000 0.000 0.230 61 R C 2.480 178.824 176.300 0.074 0.000 1.140 61 R CA 2.637 58.771 56.100 0.057 0.000 0.928 61 R CB -0.412 29.909 30.300 0.035 0.000 0.834 61 R HN 0.032 nan 8.270 nan 0.000 0.429 62 K N 0.705 121.150 120.400 0.074 0.000 2.163 62 K HA -0.269 4.051 4.320 -0.000 0.000 0.210 62 K C 1.748 178.434 176.600 0.143 0.000 1.048 62 K CA 2.126 58.461 56.287 0.080 0.000 0.928 62 K CB -1.621 30.916 32.500 0.061 0.000 0.716 62 K HN 0.618 nan 8.250 nan 0.000 0.459 63 Y N 0.032 120.332 120.300 -0.000 0.000 2.285 63 Y HA -0.350 4.200 4.550 -0.000 0.000 0.227 63 Y C 2.916 178.815 175.900 -0.001 0.000 1.003 63 Y CA 1.793 59.893 58.100 -0.000 0.000 1.003 63 Y CB -0.290 38.169 38.460 -0.000 0.000 0.994 63 Y HN 0.470 nan 8.280 nan 0.000 0.500 64 Q N -0.050 119.647 119.800 -0.172 0.000 2.191 64 Q HA -0.442 3.898 4.340 -0.000 0.000 0.219 64 Q C 2.109 178.028 176.000 -0.134 0.000 1.044 64 Q CA 3.593 59.249 55.803 -0.244 0.000 0.933 64 Q CB -0.596 28.070 28.738 -0.121 0.000 1.049 64 Q HN 0.736 nan 8.270 nan 0.000 0.424 65 E N -0.372 119.800 120.200 -0.046 0.000 2.013 65 E HA -0.184 4.166 4.350 -0.000 0.000 0.202 65 E C 1.925 178.518 176.600 -0.013 0.000 1.018 65 E CA 1.834 58.222 56.400 -0.020 0.000 0.834 65 E CB -1.443 28.261 29.700 0.006 0.000 0.770 65 E HN 0.705 nan 8.360 nan 0.000 0.459 66 A N -0.091 122.746 122.820 0.027 0.000 2.178 66 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 66 A C 1.668 179.275 177.584 0.038 0.000 1.157 66 A CA 1.463 53.529 52.037 0.049 0.000 0.689 66 A CB -0.025 19.029 19.000 0.091 0.000 0.787 66 A HN 0.478 nan 8.150 nan 0.000 0.465 67 E N -1.204 118.975 120.200 -0.034 0.000 3.659 67 E HA 0.476 4.826 4.350 -0.000 0.000 0.217 67 E C -0.292 176.229 176.600 -0.131 0.000 1.141 67 E CA 0.483 56.833 56.400 -0.083 0.000 1.340 67 E CB 0.409 30.020 29.700 -0.149 0.000 1.295 67 E HN 0.638 nan 8.360 nan 0.000 0.434 68 L N 1.401 122.579 121.223 -0.075 0.000 5.674 68 L HA 0.076 4.416 4.340 -0.000 0.000 0.586 68 L C 0.426 177.271 176.870 -0.041 0.000 0.599 68 L CA 0.423 55.223 54.840 -0.067 0.000 2.453 68 L CB -1.151 40.855 42.059 -0.089 0.000 1.794 68 L HN 0.337 nan 8.230 nan 0.000 0.546 69 L N -1.142 120.064 121.223 -0.028 0.000 2.672 69 L HA 0.407 4.747 4.340 -0.000 0.000 0.236 69 L C 2.060 178.926 176.870 -0.005 0.000 1.092 69 L CA 1.584 56.417 54.840 -0.012 0.000 0.887 69 L CB 0.205 42.262 42.059 -0.004 0.000 1.168 69 L HN 0.381 nan 8.230 nan 0.000 0.502 70 K N -0.136 120.260 120.400 -0.006 0.000 2.067 70 K HA -0.122 4.197 4.320 -0.000 0.000 0.203 70 K C 1.538 178.134 176.600 -0.006 0.000 1.048 70 K CA 1.294 57.582 56.287 0.002 0.000 0.954 70 K CB -0.385 32.124 32.500 0.014 0.000 0.737 70 K HN 0.547 nan 8.250 nan 0.000 0.444 71 H N 1.136 120.193 119.070 -0.021 0.000 2.898 71 H HA 0.183 4.739 4.556 -0.000 0.000 0.291 71 H C 1.271 176.584 175.328 -0.026 0.000 1.101 71 H CA 1.006 57.038 56.048 -0.026 0.000 1.210 71 H CB -0.401 29.337 29.762 -0.040 0.000 1.278 71 H HN 0.277 nan 8.280 nan 0.000 0.640 72 L N -2.235 118.978 121.223 -0.016 0.000 2.726 72 L HA 0.417 4.757 4.340 -0.000 0.000 0.287 72 L C 2.275 179.144 176.870 -0.003 0.000 1.047 72 L CA 1.111 55.942 54.840 -0.014 0.000 1.304 72 L CB -0.513 41.536 42.059 -0.016 0.000 2.440 72 L HN 0.285 nan 8.230 nan 0.000 0.569 73 A N -0.481 122.341 122.820 0.003 0.000 2.167 73 A HA -0.037 4.283 4.320 -0.000 0.000 0.214 73 A C 1.911 179.506 177.584 0.017 0.000 1.151 73 A CA 1.413 53.456 52.037 0.011 0.000 0.735 73 A CB -0.319 18.688 19.000 0.012 0.000 0.802 73 A HN 0.540 nan 8.150 nan 0.000 0.467 74 E N 0.039 120.246 120.200 0.012 0.000 2.016 74 E HA -0.131 4.218 4.350 -0.000 0.000 0.190 74 E C 2.004 178.616 176.600 0.019 0.000 0.985 74 E CA 1.163 57.572 56.400 0.015 0.000 0.802 74 E CB -0.096 29.606 29.700 0.002 0.000 0.762 74 E HN 0.536 nan 8.360 nan 0.000 0.448 75 K N 0.048 120.442 120.400 -0.009 0.000 1.977 75 K HA -0.295 4.025 4.320 -0.000 0.000 0.218 75 K C 2.538 179.158 176.600 0.033 0.000 1.051 75 K CA 2.377 58.647 56.287 -0.029 0.000 0.953 75 K CB -0.321 32.149 32.500 -0.051 0.000 0.727 75 K HN 0.058 nan 8.250 nan 0.000 0.445 76 R N 1.474 121.990 120.500 0.027 0.000 2.189 76 R HA -0.201 4.139 4.340 -0.000 0.000 0.252 76 R C 1.769 178.105 176.300 0.061 0.000 1.134 76 R CA 2.304 58.427 56.100 0.039 0.000 0.954 76 R CB -1.455 28.859 30.300 0.023 0.000 0.890 76 R HN 0.381 nan 8.270 nan 0.000 0.443 77 E N -0.690 119.547 120.200 0.062 0.000 2.349 77 E HA 0.074 4.424 4.350 -0.000 0.000 0.201 77 E C 0.816 177.475 176.600 0.098 0.000 1.087 77 E CA 0.252 56.688 56.400 0.061 0.000 1.128 77 E CB -0.070 29.653 29.700 0.038 0.000 1.188 77 E HN 0.930 nan 8.360 nan 0.000 0.445 78 H N -0.847 118.223 119.070 0.001 0.000 2.460 78 H HA 0.164 4.719 4.556 -0.000 0.000 0.297 78 H C 1.561 176.890 175.328 0.001 0.000 1.023 78 H CA 0.672 56.721 56.048 0.001 0.000 1.321 78 H CB 0.527 30.289 29.762 0.000 0.000 1.455 78 H HN -0.021 nan 8.280 nan 0.000 0.539 79 E N 0.694 121.026 120.200 0.220 0.000 2.048 79 E HA -0.290 4.060 4.350 -0.000 0.000 0.202 79 E C 2.612 179.216 176.600 0.007 0.000 1.021 79 E CA 2.321 58.790 56.400 0.116 0.000 0.825 79 E CB -0.162 29.602 29.700 0.106 0.000 0.756 79 E HN 0.594 nan 8.360 nan 0.000 0.454 80 R N 1.412 121.922 120.500 0.016 0.000 2.211 80 R HA -0.167 4.173 4.340 -0.000 0.000 0.240 80 R C 1.914 178.193 176.300 -0.034 0.000 1.144 80 R CA 1.882 57.980 56.100 -0.004 0.000 0.992 80 R CB -1.060 29.244 30.300 0.006 0.000 0.869 80 R HN 0.279 nan 8.270 nan 0.000 0.462 81 E N -0.019 120.137 120.200 -0.073 0.000 2.452 81 E HA 0.097 4.447 4.350 -0.000 0.000 0.197 81 E C 1.937 178.444 176.600 -0.155 0.000 1.022 81 E CA 0.904 57.241 56.400 -0.105 0.000 0.890 81 E CB 0.032 29.674 29.700 -0.097 0.000 0.918 81 E HN 0.393 nan 8.360 nan 0.000 0.496 82 V N 1.862 121.655 119.914 -0.201 0.000 2.302 82 V HA -0.086 4.034 4.120 -0.000 0.000 0.243 82 V C 2.961 179.010 176.094 -0.075 0.000 1.036 82 V CA 2.608 64.809 62.300 -0.166 0.000 1.020 82 V CB -1.202 30.519 31.823 -0.171 0.000 0.657 82 V HN 0.187 nan 8.190 nan 0.000 0.453 83 I N -0.137 120.404 120.570 -0.047 0.000 2.530 83 I HA -0.230 3.939 4.170 -0.000 0.000 0.257 83 I C 2.359 178.463 176.117 -0.021 0.000 1.179 83 I CA 3.109 64.396 61.300 -0.022 0.000 1.440 83 I CB -1.117 36.877 38.000 -0.010 0.000 1.087 83 I HN 0.702 nan 8.210 nan 0.000 0.440 84 Q N 1.611 121.391 119.800 -0.032 0.000 2.137 84 Q HA 0.006 4.346 4.340 -0.000 0.000 0.198 84 Q C 2.033 178.019 176.000 -0.024 0.000 0.960 84 Q CA 2.194 57.982 55.803 -0.025 0.000 0.847 84 Q CB -0.546 28.175 28.738 -0.028 0.000 0.915 84 Q HN 0.644 nan 8.270 nan 0.000 0.448 85 K N -0.373 120.004 120.400 -0.038 0.000 2.591 85 K HA 0.460 4.779 4.320 -0.000 0.000 0.197 85 K C 1.259 177.849 176.600 -0.017 0.000 1.026 85 K CA 0.848 57.117 56.287 -0.031 0.000 1.127 85 K CB -0.429 32.042 32.500 -0.048 0.000 0.871 85 K HN 0.468 nan 8.250 nan 0.000 0.507 86 A N -0.685 122.128 122.820 -0.010 0.000 2.048 86 A HA 0.455 4.775 4.320 -0.000 0.000 0.197 86 A C 2.438 180.031 177.584 0.014 0.000 1.486 86 A CA 0.834 52.872 52.037 0.001 0.000 1.029 86 A CB -0.089 18.909 19.000 -0.004 0.000 1.101 86 A HN 0.814 nan 8.150 nan 0.000 0.470 87 I N 0.096 120.671 120.570 0.009 0.000 2.493 87 I HA 0.176 4.346 4.170 -0.000 0.000 0.254 87 I C 2.305 178.433 176.117 0.019 0.000 1.160 87 I CA 2.611 63.919 61.300 0.014 0.000 1.445 87 I CB -1.800 36.204 38.000 0.007 0.000 1.086 87 I HN 0.611 nan 8.210 nan 0.000 0.433 88 E N 0.578 120.786 120.200 0.013 0.000 2.122 88 E HA 0.024 4.374 4.350 -0.000 0.000 0.190 88 E C 2.144 178.762 176.600 0.030 0.000 0.977 88 E CA 1.813 58.222 56.400 0.016 0.000 0.820 88 E CB -1.083 28.619 29.700 0.003 0.000 0.770 88 E HN 0.969 nan 8.360 nan 0.000 0.462 89 E N 1.110 121.328 120.200 0.029 0.000 2.007 89 E HA -0.226 4.123 4.350 -0.000 0.000 0.194 89 E C 1.994 178.651 176.600 0.095 0.000 0.999 89 E CA 1.524 57.948 56.400 0.040 0.000 0.811 89 E CB -1.040 28.667 29.700 0.012 0.000 0.762 89 E HN 0.607 nan 8.360 nan 0.000 0.450 90 N N 0.707 119.469 118.700 0.104 0.000 1.997 90 N HA -0.223 4.517 4.740 -0.000 0.000 0.198 90 N C 2.154 177.750 175.510 0.144 0.000 1.070 90 N CA 3.338 56.492 53.050 0.174 0.000 0.864 90 N CB -0.865 37.695 38.487 0.121 0.000 1.066 90 N HN 0.597 nan 8.380 nan 0.000 0.425 91 N N 0.365 119.107 118.700 0.070 0.000 2.202 91 N HA -0.260 4.480 4.740 -0.000 0.000 0.197 91 N C 1.501 177.035 175.510 0.040 0.000 0.995 91 N CA 1.874 54.945 53.050 0.034 0.000 0.894 91 N CB -1.236 37.263 38.487 0.020 0.000 1.010 91 N HN 0.395 nan 8.380 nan 0.000 0.453 92 N N -1.474 117.275 118.700 0.082 0.000 2.383 92 N HA 0.116 4.856 4.740 -0.000 0.000 0.192 92 N C 0.450 176.056 175.510 0.161 0.000 1.141 92 N CA 0.288 53.392 53.050 0.090 0.000 0.851 92 N CB -0.171 38.361 38.487 0.076 0.000 0.976 92 N HN 0.757 nan 8.380 nan 0.000 0.465 93 F N -1.609 118.339 119.950 -0.004 0.000 2.883 93 F HA 0.344 4.871 4.527 -0.000 0.000 0.351 93 F C 1.367 177.165 175.800 -0.003 0.000 0.970 93 F CA -0.290 57.709 58.000 -0.003 0.000 1.130 93 F CB -0.219 38.779 39.000 -0.003 0.000 1.015 93 F HN -0.244 nan 8.300 nan 0.000 0.585 94 I N 2.811 123.122 120.570 -0.432 0.000 2.099 94 I HA -0.180 3.990 4.170 -0.000 0.000 0.239 94 I C 2.776 178.758 176.117 -0.226 0.000 1.066 94 I CA 2.850 63.907 61.300 -0.406 0.000 1.324 94 I CB -0.792 37.077 38.000 -0.219 0.000 1.037 94 I HN 0.243 nan 8.210 nan 0.000 0.401 95 K N -0.329 120.006 120.400 -0.108 0.000 2.520 95 K HA -0.135 4.185 4.320 -0.000 0.000 0.197 95 K C 1.840 178.416 176.600 -0.040 0.000 1.043 95 K CA 1.894 58.147 56.287 -0.057 0.000 0.944 95 K CB -0.867 31.620 32.500 -0.022 0.000 0.770 95 K HN 0.559 nan 8.250 nan 0.000 0.480 96 M N -1.581 117.995 119.600 -0.040 0.000 2.969 96 M HA 0.280 4.759 4.480 -0.000 0.000 0.234 96 M C 2.299 178.588 176.300 -0.020 0.000 1.409 96 M CA 1.083 56.385 55.300 0.002 0.000 1.314 96 M CB 0.486 33.130 32.600 0.074 0.000 1.130 96 M HN 0.239 nan 8.290 nan 0.000 0.558 97 A N 0.768 123.558 122.820 -0.049 0.000 2.235 97 A HA 0.098 4.418 4.320 -0.000 0.000 0.208 97 A C 1.965 179.485 177.584 -0.106 0.000 1.172 97 A CA 1.422 53.429 52.037 -0.050 0.000 0.786 97 A CB -0.840 18.171 19.000 0.018 0.000 0.804 97 A HN 0.600 nan 8.150 nan 0.000 0.479 98 K N 0.287 120.603 120.400 -0.141 0.000 2.137 98 K HA 0.013 4.333 4.320 -0.000 0.000 0.202 98 K C 1.796 178.358 176.600 -0.064 0.000 1.052 98 K CA 1.359 57.579 56.287 -0.111 0.000 0.961 98 K CB -0.449 31.976 32.500 -0.126 0.000 0.741 98 K HN 0.683 nan 8.250 nan 0.000 0.452 99 E N 0.196 120.366 120.200 -0.050 0.000 2.216 99 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 99 E C 2.202 178.791 176.600 -0.018 0.000 0.973 99 E CA 0.975 57.358 56.400 -0.029 0.000 0.851 99 E CB 0.118 29.804 29.700 -0.023 0.000 0.804 99 E HN 0.399 nan 8.360 nan 0.000 0.477 100 K N 1.231 121.624 120.400 -0.013 0.000 2.555 100 K HA 0.041 4.361 4.320 -0.000 0.000 0.193 100 K C 1.749 178.346 176.600 -0.005 0.000 1.032 100 K CA 0.817 57.103 56.287 -0.002 0.000 1.004 100 K CB -0.748 31.758 32.500 0.010 0.000 0.804 100 K HN 0.268 nan 8.250 nan 0.000 0.496 101 L N -0.789 120.425 121.223 -0.015 0.000 2.062 101 L HA 0.209 4.549 4.340 -0.000 0.000 0.202 101 L C 2.733 179.595 176.870 -0.012 0.000 1.079 101 L CA 1.603 56.435 54.840 -0.015 0.000 0.755 101 L CB -0.242 41.801 42.059 -0.026 0.000 0.913 101 L HN 0.248 nan 8.230 nan 0.000 0.445 102 A N -0.697 122.114 122.820 -0.015 0.000 2.121 102 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 102 A C 2.268 179.847 177.584 -0.008 0.000 1.154 102 A CA 1.687 53.717 52.037 -0.012 0.000 0.679 102 A CB -0.983 18.008 19.000 -0.014 0.000 0.795 102 A HN 0.640 nan 8.150 nan 0.000 0.458 103 Q N 0.237 120.033 119.800 -0.007 0.000 2.123 103 Q HA -0.062 4.278 4.340 -0.000 0.000 0.199 103 Q C 2.060 178.059 176.000 -0.002 0.000 0.966 103 Q CA 1.901 57.701 55.803 -0.004 0.000 0.845 103 Q CB -0.729 28.008 28.738 -0.002 0.000 0.907 103 Q HN 0.774 nan 8.270 nan 0.000 0.439 104 K N -0.887 119.513 120.400 -0.001 0.000 2.442 104 K HA 0.078 4.398 4.320 -0.000 0.000 0.198 104 K C 1.669 178.268 176.600 -0.001 0.000 1.042 104 K CA 0.873 57.160 56.287 0.000 0.000 0.958 104 K CB -0.018 32.483 32.500 0.002 0.000 0.766 104 K HN 0.423 nan 8.250 nan 0.000 0.474 105 M N -0.538 119.060 119.600 -0.003 0.000 2.382 105 M HA 0.008 4.488 4.480 -0.000 0.000 0.247 105 M C 1.134 177.432 176.300 -0.003 0.000 1.104 105 M CA 0.511 55.809 55.300 -0.003 0.000 1.030 105 M CB 0.695 33.292 32.600 -0.005 0.000 1.424 105 M HN 0.077 nan 8.290 nan 0.000 0.486 106 E N 0.243 120.441 120.200 -0.003 0.000 2.340 106 E HA 0.052 4.402 4.350 -0.000 0.000 0.194 106 E C 1.474 178.073 176.600 -0.002 0.000 0.996 106 E CA 0.803 57.202 56.400 -0.003 0.000 0.869 106 E CB 0.257 29.956 29.700 -0.003 0.000 0.835 106 E HN 0.113 nan 8.360 nan 0.000 0.493 107 S N 0.286 115.985 115.700 -0.001 0.000 2.555 107 S HA -0.004 4.466 4.470 -0.000 0.000 0.230 107 S C 1.400 176.000 174.600 -0.000 0.000 0.978 107 S CA 0.709 58.908 58.200 -0.000 0.000 0.934 107 S CB -0.257 62.943 63.200 0.000 0.000 0.766 107 S HN 0.398 nan 8.310 nan 0.000 0.533 108 N N 1.057 119.757 118.700 -0.001 0.000 2.591 108 N HA 0.083 4.823 4.740 -0.000 0.000 0.200 108 N C 1.730 177.240 175.510 -0.001 0.000 1.040 108 N CA 0.238 53.288 53.050 -0.001 0.000 0.911 108 N CB -0.038 38.448 38.487 -0.001 0.000 1.259 108 N HN 0.108 nan 8.380 nan 0.000 0.438 109 K N 1.118 121.517 120.400 -0.001 0.000 2.211 109 K HA -0.123 4.197 4.320 -0.000 0.000 0.203 109 K C 1.895 178.494 176.600 -0.001 0.000 1.050 109 K CA 1.557 57.843 56.287 -0.002 0.000 0.945 109 K CB 0.039 32.538 32.500 -0.002 0.000 0.732 109 K HN 0.355 nan 8.250 nan 0.000 0.451 110 E N 1.215 121.414 120.200 -0.001 0.000 2.076 110 E HA -0.102 4.247 4.350 -0.000 0.000 0.190 110 E C 1.633 178.232 176.600 -0.001 0.000 0.979 110 E CA 0.997 57.397 56.400 -0.001 0.000 0.807 110 E CB -0.671 29.028 29.700 -0.001 0.000 0.761 110 E HN 0.406 nan 8.360 nan 0.000 0.454 111 N N -0.053 118.647 118.700 -0.001 0.000 2.142 111 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 111 N C 2.202 177.712 175.510 -0.001 0.000 1.023 111 N CA 1.553 54.603 53.050 -0.001 0.000 0.852 111 N CB -0.112 38.375 38.487 -0.000 0.000 0.998 111 N HN 0.535 nan 8.380 nan 0.000 0.424 112 R N 1.271 121.771 120.500 -0.001 0.000 2.153 112 R HA -0.015 4.325 4.340 -0.000 0.000 0.218 112 R C 1.376 177.676 176.300 -0.001 0.000 1.072 112 R CA 0.946 57.046 56.100 -0.001 0.000 0.990 112 R CB -0.041 30.259 30.300 -0.001 0.000 0.889 112 R HN -0.105 nan 8.270 nan 0.000 0.452 113 E N 0.897 121.097 120.200 -0.001 0.000 2.267 113 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 113 E C 1.386 177.985 176.600 -0.001 0.000 0.998 113 E CA 1.427 57.827 56.400 -0.001 0.000 0.830 113 E CB 0.013 29.712 29.700 -0.001 0.000 0.751 113 E HN 0.539 nan 8.360 nan 0.000 0.491 114 A N -0.736 122.083 122.820 -0.001 0.000 1.896 114 A HA 0.048 4.368 4.320 -0.000 0.000 0.213 114 A C 2.248 179.831 177.584 -0.001 0.000 1.306 114 A CA 1.148 53.185 52.037 -0.001 0.000 0.626 114 A CB -1.306 17.693 19.000 -0.001 0.000 0.994 114 A HN 0.480 nan 8.150 nan 0.000 0.475 115 H N -0.735 118.334 119.070 -0.001 0.000 2.554 115 H HA 0.132 4.688 4.556 -0.000 0.000 0.292 115 H C 1.684 177.011 175.328 -0.001 0.000 1.066 115 H CA 1.767 57.814 56.048 -0.001 0.000 1.206 115 H CB -0.631 29.131 29.762 -0.001 0.000 1.351 115 H HN 0.528 nan 8.280 nan 0.000 0.598 116 L N -0.767 120.455 121.223 -0.001 0.000 2.471 116 L HA 0.525 4.864 4.340 -0.000 0.000 0.186 116 L C 2.673 179.543 176.870 -0.001 0.000 1.191 116 L CA 1.211 56.051 54.840 -0.001 0.000 0.835 116 L CB -0.541 41.517 42.059 -0.000 0.000 1.092 116 L HN 0.207 nan 8.230 nan 0.000 0.495 117 A N -0.401 122.419 122.820 -0.000 0.000 2.264 117 A HA 0.319 4.639 4.320 -0.000 0.000 0.207 117 A C 1.778 179.361 177.584 -0.001 0.000 1.196 117 A CA 1.127 53.164 52.037 -0.000 0.000 0.778 117 A CB -0.950 18.050 19.000 -0.000 0.000 0.779 117 A HN 0.644 nan 8.150 nan 0.000 0.483 118 A N -1.747 121.072 122.820 -0.001 0.000 2.287 118 A HA 0.342 4.662 4.320 -0.000 0.000 0.214 118 A C 1.779 179.362 177.584 -0.003 0.000 1.228 118 A CA 0.635 52.671 52.037 -0.002 0.000 0.939 118 A CB -0.224 18.775 19.000 -0.002 0.000 0.992 118 A HN 0.448 nan 8.150 nan 0.000 0.502 119 M N -0.488 119.111 119.600 -0.002 0.000 2.160 119 M HA 0.084 4.564 4.480 -0.000 0.000 0.264 119 M C 1.937 178.236 176.300 -0.001 0.000 1.073 119 M CA 1.408 56.707 55.300 -0.002 0.000 1.142 119 M CB -0.175 32.424 32.600 -0.001 0.000 1.358 119 M HN 0.443 nan 8.290 nan 0.000 0.422 120 L N 1.320 122.543 121.223 -0.000 0.000 2.187 120 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 120 L C 2.490 179.360 176.870 0.001 0.000 1.100 120 L CA 2.167 57.007 54.840 0.001 0.000 0.765 120 L CB -0.607 41.453 42.059 0.001 0.000 0.904 120 L HN 0.494 nan 8.230 nan 0.000 0.437 121 E N 0.138 120.338 120.200 -0.000 0.000 2.051 121 E HA -0.301 4.049 4.350 -0.000 0.000 0.192 121 E C 2.101 178.699 176.600 -0.002 0.000 0.991 121 E CA 1.551 57.950 56.400 -0.001 0.000 0.799 121 E CB -0.564 29.134 29.700 -0.002 0.000 0.748 121 E HN 0.501 nan 8.360 nan 0.000 0.449 122 R N -0.792 119.705 120.500 -0.005 0.000 2.103 122 R HA -0.021 4.318 4.340 -0.000 0.000 0.234 122 R C 2.562 178.860 176.300 -0.004 0.000 1.132 122 R CA 1.957 58.053 56.100 -0.008 0.000 0.925 122 R CB -1.189 29.105 30.300 -0.009 0.000 0.842 122 R HN 0.525 nan 8.270 nan 0.000 0.430 123 L N 0.811 122.034 121.223 0.000 0.000 2.949 123 L HA 0.055 4.395 4.340 -0.000 0.000 0.263 123 L C 1.310 178.185 176.870 0.009 0.000 1.190 123 L CA 1.257 56.101 54.840 0.005 0.000 1.022 123 L CB -0.829 41.233 42.059 0.005 0.000 1.313 123 L HN 0.327 nan 8.230 nan 0.000 0.413 124 Q N -1.654 118.152 119.800 0.009 0.000 2.215 124 Q HA 0.052 4.392 4.340 -0.000 0.000 0.257 124 Q C 1.409 177.419 176.000 0.018 0.000 0.792 124 Q CA 0.523 56.334 55.803 0.012 0.000 0.958 124 Q CB 1.123 29.866 28.738 0.008 0.000 1.158 124 Q HN 0.878 nan 8.270 nan 0.000 0.490 125 E N 0.911 121.120 120.200 0.015 0.000 2.526 125 E HA -0.019 4.331 4.350 -0.000 0.000 0.208 125 E C 1.332 177.948 176.600 0.027 0.000 0.997 125 E CA 0.234 56.647 56.400 0.022 0.000 0.961 125 E CB 0.624 30.327 29.700 0.006 0.000 1.030 125 E HN -0.085 nan 8.360 nan 0.000 0.483 126 K N 1.347 121.759 120.400 0.020 0.000 2.280 126 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 126 K C 0.888 177.544 176.600 0.094 0.000 1.047 126 K CA 1.582 57.895 56.287 0.043 0.000 0.942 126 K CB 0.068 32.583 32.500 0.025 0.000 0.739 126 K HN 0.024 nan 8.250 nan 0.000 0.457 127 D N -0.820 119.620 120.400 0.067 0.000 2.324 127 D HA 0.053 4.693 4.640 -0.000 0.000 0.212 127 D C 1.045 177.380 176.300 0.058 0.000 0.984 127 D CA 1.214 55.248 54.000 0.056 0.000 0.885 127 D CB 0.102 40.922 40.800 0.032 0.000 0.996 127 D HN 0.242 nan 8.370 nan 0.000 0.505 128 K N 0.297 120.734 120.400 0.062 0.000 2.706 128 K HA 0.038 4.358 4.320 -0.000 0.000 0.217 128 K C 0.990 177.654 176.600 0.106 0.000 1.019 128 K CA 0.588 56.910 56.287 0.059 0.000 1.181 128 K CB -0.905 31.621 32.500 0.043 0.000 0.940 128 K HN 0.339 nan 8.250 nan 0.000 0.491 129 H N -2.413 116.657 119.070 -0.000 0.000 2.916 129 H HA 0.440 4.996 4.556 -0.000 0.000 0.229 129 H C 2.142 177.470 175.328 -0.000 0.000 0.917 129 H CA 0.964 57.012 56.048 -0.000 0.000 1.048 129 H CB 0.564 30.326 29.762 -0.000 0.000 1.417 129 H HN 0.246 nan 8.280 nan 0.000 0.445 130 A N 0.990 123.813 122.820 0.005 0.000 1.865 130 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 130 A C 2.253 179.792 177.584 -0.074 0.000 1.191 130 A CA 2.644 54.648 52.037 -0.054 0.000 0.623 130 A CB -1.227 17.776 19.000 0.004 0.000 0.826 130 A HN 0.659 nan 8.150 nan 0.000 0.444 131 E N -1.507 118.673 120.200 -0.034 0.000 2.385 131 E HA 0.213 4.563 4.350 -0.000 0.000 0.194 131 E C 1.590 178.168 176.600 -0.036 0.000 1.013 131 E CA 1.426 57.808 56.400 -0.030 0.000 0.866 131 E CB -0.925 28.770 29.700 -0.010 0.000 0.832 131 E HN 0.900 nan 8.360 nan 0.000 0.500 132 E N -0.315 119.860 120.200 -0.041 0.000 2.472 132 E HA 0.361 4.711 4.350 -0.000 0.000 0.196 132 E C 1.393 177.949 176.600 -0.075 0.000 1.033 132 E CA 0.764 57.143 56.400 -0.034 0.000 0.886 132 E CB 0.459 30.163 29.700 0.007 0.000 0.944 132 E HN 0.462 nan 8.360 nan 0.000 0.492 133 V N 0.647 120.463 119.914 -0.162 0.000 3.006 133 V HA 0.253 4.373 4.120 -0.000 0.000 0.357 133 V C 1.618 177.629 176.094 -0.138 0.000 1.377 133 V CA 0.400 62.588 62.300 -0.186 0.000 1.198 133 V CB -0.013 31.609 31.823 -0.335 0.000 1.216 133 V HN 0.581 nan 8.190 nan 0.000 0.520 134 R N 0.722 121.166 120.500 -0.093 0.000 2.316 134 R HA 0.201 4.541 4.340 -0.000 0.000 0.201 134 R C 1.567 177.842 176.300 -0.042 0.000 0.888 134 R CA 0.829 56.894 56.100 -0.060 0.000 1.041 134 R CB 0.093 30.364 30.300 -0.048 0.000 1.115 134 R HN 0.323 nan 8.270 nan 0.000 0.559 135 K N 1.242 121.619 120.400 -0.040 0.000 2.522 135 K HA 0.029 4.349 4.320 -0.000 0.000 0.194 135 K C 0.840 177.423 176.600 -0.028 0.000 1.026 135 K CA 0.947 57.217 56.287 -0.028 0.000 1.119 135 K CB -0.771 31.716 32.500 -0.021 0.000 0.856 135 K HN 0.447 nan 8.250 nan 0.000 0.513 136 N N -0.590 118.086 118.700 -0.040 0.000 2.184 136 N HA 0.046 4.786 4.740 -0.000 0.000 0.206 136 N C 1.757 177.248 175.510 -0.032 0.000 1.151 136 N CA 0.975 54.004 53.050 -0.035 0.000 0.878 136 N CB 0.295 38.756 38.487 -0.045 0.000 1.014 136 N HN 0.344 nan 8.380 nan 0.000 0.512 137 K N 0.523 120.904 120.400 -0.032 0.000 2.097 137 K HA -0.003 4.317 4.320 -0.000 0.000 0.206 137 K C 1.826 178.415 176.600 -0.018 0.000 1.049 137 K CA 1.747 58.019 56.287 -0.025 0.000 0.933 137 K CB -1.784 30.702 32.500 -0.024 0.000 0.717 137 K HN 0.541 nan 8.250 nan 0.000 0.442 138 E N 0.581 120.771 120.200 -0.017 0.000 2.527 138 E HA 0.217 4.567 4.350 -0.000 0.000 0.204 138 E C 1.685 178.279 176.600 -0.010 0.000 1.132 138 E CA 1.273 57.666 56.400 -0.012 0.000 0.905 138 E CB -0.970 28.723 29.700 -0.011 0.000 0.875 138 E HN 0.690 nan 8.360 nan 0.000 0.548 139 L N -2.467 118.749 121.223 -0.012 0.000 2.296 139 L HA 0.420 4.760 4.340 -0.000 0.000 0.193 139 L C 2.411 179.276 176.870 -0.007 0.000 1.123 139 L CA 2.448 57.282 54.840 -0.009 0.000 0.805 139 L CB -0.557 41.496 42.059 -0.010 0.000 1.004 139 L HN 0.155 nan 8.230 nan 0.000 0.478 140 K N 0.749 121.144 120.400 -0.008 0.000 2.035 140 K HA 0.456 4.776 4.320 -0.000 0.000 0.213 140 K C 1.236 177.833 176.600 -0.005 0.000 1.027 140 K CA 2.098 58.381 56.287 -0.006 0.000 0.950 140 K CB -1.798 30.699 32.500 -0.006 0.000 0.790 140 K HN 0.867 nan 8.250 nan 0.000 0.448 141 E N 0.000 120.196 120.200 -0.006 0.000 2.725 141 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 141 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 141 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 141 E HN 0.000 nan 8.360 nan 0.000 0.440