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 3e61_1_A DATA FIRST_RESID 61 DATA SEQUENCE LIGLLLPDMS NPFFTLIARG VEDVALAHGY QVLIGNSDND IKKAQGYLAT DATA SEQUENCE FVSHNCTGMI STAFNENIIE NTLTDHXIPF VFIDRIXXXX XXXXXNHFKG DATA SEQUENCE GQLQAEVVRK GKGKNVLIVH ENLLIDAFHQ RVQGIKYILD QXXXDYKMLE DATA SEQUENCE ATLLDNDKKF IDLIKELSID SIICSNDLLA INVLGIVQRY HFKVPAEIQI DATA SEQUENCE IGYDNIPFSE MTYPQITTID QSAYHLGEIA VSQLLXXXXX XXXXXXXXXA DATA SEQUENCE LTVKHRGSTR XXHHHHHH 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 61 L HA 0.000 nan 4.340 nan 0.000 0.249 61 L C 0.000 176.910 176.870 0.066 0.000 1.165 61 L CA 0.000 54.927 54.840 0.145 0.000 0.813 61 L CB 0.000 42.087 42.059 0.047 0.000 0.961 62 I N 3.318 123.884 120.570 -0.006 0.000 2.392 62 I HA 0.646 4.817 4.170 0.002 0.000 0.295 62 I C 0.863 176.811 176.117 -0.281 0.000 0.985 62 I CA -0.249 60.980 61.300 -0.119 0.000 1.221 62 I CB 1.387 39.306 38.000 -0.133 0.000 1.366 62 I HN 0.798 nan 8.210 nan 0.000 0.467 63 G N 5.934 114.512 108.800 -0.370 0.000 2.335 63 G HA2 0.540 4.501 3.960 0.002 0.000 0.316 63 G HA3 0.540 4.501 3.960 0.002 0.000 0.316 63 G C -1.277 173.418 174.900 -0.343 0.000 1.129 63 G CA -0.289 44.334 45.100 -0.795 0.000 0.899 63 G HN 0.420 nan 8.290 nan 0.000 0.448 64 L N 3.623 124.682 121.223 -0.274 0.000 2.342 64 L HA 0.615 4.956 4.340 0.002 0.000 0.276 64 L C -1.107 175.822 176.870 0.099 0.000 0.997 64 L CA -1.114 53.699 54.840 -0.046 0.000 0.838 64 L CB 1.637 43.649 42.059 -0.078 0.000 1.224 64 L HN 0.359 nan 8.230 nan 0.000 0.416 65 L N 6.189 127.502 121.223 0.150 0.000 2.264 65 L HA 0.518 4.859 4.340 0.002 0.000 0.287 65 L C -1.110 175.738 176.870 -0.036 0.000 1.039 65 L CA -0.038 54.873 54.840 0.118 0.000 0.829 65 L CB 0.786 42.945 42.059 0.166 0.000 1.211 65 L HN 0.561 nan 8.230 nan 0.000 0.427 66 L N 7.701 128.854 121.223 -0.116 0.000 2.312 66 L HA 0.424 4.765 4.340 0.002 0.000 0.281 66 L C -1.263 175.407 176.870 -0.334 0.000 1.070 66 L CA -1.627 53.072 54.840 -0.235 0.000 0.805 66 L CB 1.284 43.247 42.059 -0.160 0.000 1.174 66 L HN 0.462 nan 8.230 nan 0.000 0.434 67 P HA -0.060 nan 4.420 nan 0.000 0.222 67 P C -0.104 176.982 177.300 -0.357 0.000 1.153 67 P CA 0.996 63.787 63.100 -0.516 0.000 0.798 67 P CB 0.337 31.617 31.700 -0.701 0.000 0.796 68 D N -0.595 119.617 120.400 -0.313 0.000 2.351 68 D HA 0.086 4.727 4.640 0.002 0.000 0.235 68 D C 0.913 177.248 176.300 0.058 0.000 1.331 68 D CA -0.207 53.764 54.000 -0.048 0.000 0.959 68 D CB 0.229 41.096 40.800 0.110 0.000 1.432 68 D HN -0.107 nan 8.370 nan 0.000 0.544 69 M N 1.131 120.734 119.600 0.005 0.000 2.549 69 M HA -0.019 4.462 4.480 0.002 0.000 0.260 69 M C 0.937 177.282 176.300 0.075 0.000 1.076 69 M CA 1.314 56.636 55.300 0.038 0.000 1.090 69 M CB -0.092 32.502 32.600 -0.010 0.000 1.418 69 M HN 0.152 nan 8.290 nan 0.000 0.486 70 S N -0.463 115.288 115.700 0.085 0.000 2.593 70 S HA 0.087 4.558 4.470 0.002 0.000 0.217 70 S C 0.483 175.160 174.600 0.129 0.000 0.966 70 S CA -0.473 57.785 58.200 0.096 0.000 0.914 70 S CB -0.486 62.761 63.200 0.078 0.000 0.776 70 S HN 0.580 nan 8.310 nan 0.000 0.523 71 N N 2.648 121.455 118.700 0.178 0.000 2.439 71 N HA 0.381 5.122 4.740 0.002 0.000 0.249 71 N C -2.254 173.331 175.510 0.125 0.000 1.003 71 N CA -2.296 50.871 53.050 0.195 0.000 0.942 71 N CB 1.591 40.291 38.487 0.355 0.000 1.115 71 N HN -0.057 nan 8.380 nan 0.000 0.505 72 P HA -0.129 nan 4.420 nan 0.000 0.218 72 P C 1.168 178.431 177.300 -0.062 0.000 1.146 72 P CA 0.814 63.847 63.100 -0.112 0.000 0.813 72 P CB 0.005 31.465 31.700 -0.399 0.000 0.778 73 F N -0.260 119.572 119.950 -0.196 0.000 2.069 73 F HA -0.222 4.306 4.527 0.002 0.000 0.298 73 F C 1.858 177.496 175.800 -0.270 0.000 1.113 73 F CA 1.654 59.484 58.000 -0.283 0.000 1.214 73 F CB -0.960 37.782 39.000 -0.430 0.000 0.978 73 F HN -0.207 nan 8.300 nan 0.000 0.474 74 F N 0.835 120.714 119.950 -0.119 0.000 2.186 74 F HA -0.114 4.414 4.527 0.001 0.000 0.299 74 F C 2.827 178.529 175.800 -0.163 0.000 1.090 74 F CA 1.642 59.518 58.000 -0.206 0.000 1.307 74 F CB -1.670 37.307 39.000 -0.038 0.000 1.019 74 F HN 0.101 nan 8.300 nan 0.000 0.489 75 T N -1.570 113.019 114.554 0.058 0.000 2.867 75 T HA -0.173 4.178 4.350 0.002 0.000 0.268 75 T C 1.967 176.656 174.700 -0.019 0.000 1.057 75 T CA 1.085 63.195 62.100 0.018 0.000 1.136 75 T CB -0.703 68.177 68.868 0.019 0.000 0.874 75 T HN 0.166 nan 8.240 nan 0.000 0.466 76 L N 1.070 122.253 121.223 -0.066 0.000 2.044 76 L HA 0.262 4.603 4.340 0.002 0.000 0.205 76 L C 2.374 179.201 176.870 -0.072 0.000 1.075 76 L CA 1.119 55.938 54.840 -0.035 0.000 0.747 76 L CB -0.845 41.182 42.059 -0.053 0.000 0.903 76 L HN 0.287 nan 8.230 nan 0.000 0.435 77 I N -0.140 120.294 120.570 -0.227 0.000 2.145 77 I HA -0.396 3.775 4.170 0.002 0.000 0.244 77 I C 2.548 178.577 176.117 -0.147 0.000 1.075 77 I CA 1.530 62.696 61.300 -0.224 0.000 1.332 77 I CB -0.674 37.176 38.000 -0.250 0.000 1.033 77 I HN 0.375 nan 8.210 nan 0.000 0.410 78 A N 0.217 122.987 122.820 -0.083 0.000 1.972 78 A HA -0.234 4.087 4.320 0.002 0.000 0.219 78 A C 2.414 179.963 177.584 -0.059 0.000 1.169 78 A CA 1.707 53.709 52.037 -0.059 0.000 0.635 78 A CB -0.579 18.408 19.000 -0.023 0.000 0.810 78 A HN 0.360 nan 8.150 nan 0.000 0.446 79 R N -0.830 119.655 120.500 -0.025 0.000 2.073 79 R HA -0.040 4.301 4.340 0.002 0.000 0.229 79 R C 2.334 178.588 176.300 -0.077 0.000 1.120 79 R CA 1.178 57.303 56.100 0.042 0.000 0.967 79 R CB -0.603 29.801 30.300 0.174 0.000 0.862 79 R HN 0.469 nan 8.270 nan 0.000 0.436 80 G N 0.103 108.665 108.800 -0.398 0.000 2.476 80 G HA2 -0.256 3.705 3.960 0.002 0.000 0.218 80 G HA3 -0.256 3.705 3.960 0.002 0.000 0.218 80 G C 1.358 176.002 174.900 -0.427 0.000 1.164 80 G CA 1.129 45.687 45.100 -0.905 0.000 0.768 80 G HN 0.215 nan 8.290 nan 0.000 0.560 81 V N 0.658 120.414 119.914 -0.263 0.000 2.261 81 V HA -0.176 3.945 4.120 0.002 0.000 0.246 81 V C 2.676 178.694 176.094 -0.127 0.000 1.047 81 V CA 2.324 64.514 62.300 -0.183 0.000 1.015 81 V CB -0.597 31.140 31.823 -0.142 0.000 0.642 81 V HN 0.470 nan 8.190 nan 0.000 0.446 82 E N -0.227 119.922 120.200 -0.085 0.000 2.110 82 E HA -0.221 4.130 4.350 0.002 0.000 0.193 82 E C 1.932 178.531 176.600 -0.002 0.000 0.988 82 E CA 1.418 57.799 56.400 -0.032 0.000 0.804 82 E CB -0.148 29.548 29.700 -0.008 0.000 0.745 82 E HN 0.601 nan 8.360 nan 0.000 0.458 83 D N -0.084 120.314 120.400 -0.003 0.000 2.075 83 D HA -0.147 4.494 4.640 0.002 0.000 0.196 83 D C 2.238 178.569 176.300 0.051 0.000 0.985 83 D CA 1.705 55.734 54.000 0.049 0.000 0.834 83 D CB -0.478 40.391 40.800 0.116 0.000 0.987 83 D HN 0.141 nan 8.370 nan 0.000 0.452 84 V N 0.218 120.129 119.914 -0.005 0.000 2.252 84 V HA -0.258 3.863 4.120 0.002 0.000 0.249 84 V C 2.379 178.502 176.094 0.049 0.000 1.056 84 V CA 2.222 64.528 62.300 0.011 0.000 1.022 84 V CB -1.456 30.302 31.823 -0.109 0.000 0.641 84 V HN 0.164 nan 8.190 nan 0.000 0.445 85 A N 1.042 123.849 122.820 -0.022 0.000 1.892 85 A HA -0.063 4.258 4.320 0.002 0.000 0.218 85 A C 2.560 180.249 177.584 0.174 0.000 1.188 85 A CA 3.766 55.826 52.037 0.038 0.000 0.631 85 A CB -1.195 17.802 19.000 -0.005 0.000 0.822 85 A HN 1.205 nan 8.150 nan 0.000 0.447 86 L N -1.421 119.873 121.223 0.118 0.000 2.156 86 L HA 0.348 4.689 4.340 0.002 0.000 0.208 86 L C 2.909 179.850 176.870 0.119 0.000 1.095 86 L CA 2.275 57.180 54.840 0.108 0.000 0.770 86 L CB -2.207 39.892 42.059 0.067 0.000 0.914 86 L HN 0.712 nan 8.230 nan 0.000 0.439 87 A N -0.913 121.996 122.820 0.149 0.000 1.908 87 A HA -0.249 4.072 4.320 0.002 0.000 0.218 87 A C 1.899 179.525 177.584 0.071 0.000 1.181 87 A CA 1.909 54.016 52.037 0.116 0.000 0.627 87 A CB -0.890 18.204 19.000 0.157 0.000 0.818 87 A HN 0.844 nan 8.150 nan 0.000 0.445 88 H N -1.209 117.921 119.070 0.101 0.000 2.537 88 H HA 0.407 4.965 4.556 0.002 0.000 0.295 88 H C 1.375 176.786 175.328 0.139 0.000 1.054 88 H CA 0.030 56.167 56.048 0.150 0.000 1.156 88 H CB -0.403 29.495 29.762 0.227 0.000 1.468 88 H HN 0.581 nan 8.280 nan 0.000 0.551 89 G N 0.067 108.954 108.800 0.144 0.000 2.203 89 G HA2 -0.344 3.617 3.960 0.002 0.000 0.263 89 G HA3 -0.344 3.617 3.960 0.002 0.000 0.263 89 G C -0.364 174.502 174.900 -0.056 0.000 1.012 89 G CA -0.016 45.096 45.100 0.019 0.000 0.749 89 G HN 0.423 nan 8.290 nan 0.000 0.512 90 Y N -0.118 120.202 120.300 0.034 0.000 2.323 90 Y HA 0.604 5.155 4.550 0.002 0.000 0.331 90 Y C 0.749 176.643 175.900 -0.011 0.000 1.092 90 Y CA 0.495 58.598 58.100 0.004 0.000 1.150 90 Y CB 1.240 39.693 38.460 -0.012 0.000 1.200 90 Y HN 0.541 nan 8.280 nan 0.000 0.472 91 Q N 1.624 121.493 119.800 0.116 0.000 2.227 91 Q HA 0.745 5.086 4.340 0.002 0.000 0.245 91 Q C -1.331 174.690 176.000 0.035 0.000 0.926 91 Q CA -0.854 54.983 55.803 0.057 0.000 0.895 91 Q CB 1.439 30.190 28.738 0.022 0.000 1.230 91 Q HN 0.593 nan 8.270 nan 0.000 0.450 92 V N 1.996 121.899 119.914 -0.018 0.000 2.487 92 V HA 0.489 4.610 4.120 0.002 0.000 0.298 92 V C -0.259 175.757 176.094 -0.129 0.000 1.028 92 V CA -0.678 61.570 62.300 -0.088 0.000 0.860 92 V CB 1.363 33.138 31.823 -0.080 0.000 0.991 92 V HN 0.847 nan 8.190 nan 0.000 0.427 93 L N 5.847 126.909 121.223 -0.269 0.000 2.265 93 L HA 0.557 4.898 4.340 0.002 0.000 0.288 93 L C -0.465 176.209 176.870 -0.328 0.000 1.058 93 L CA -0.122 54.535 54.840 -0.305 0.000 0.809 93 L CB 0.920 42.687 42.059 -0.485 0.000 1.179 93 L HN 0.491 nan 8.230 nan 0.000 0.429 94 I N 2.568 123.109 120.570 -0.048 0.000 2.377 94 I HA 0.593 4.764 4.170 0.002 0.000 0.293 94 I C 0.511 176.683 176.117 0.090 0.000 0.987 94 I CA -0.292 61.018 61.300 0.017 0.000 1.185 94 I CB 1.860 39.846 38.000 -0.024 0.000 1.341 94 I HN 0.624 nan 8.210 nan 0.000 0.455 95 G N 3.409 112.237 108.800 0.045 0.000 2.563 95 G HA2 0.417 4.378 3.960 0.002 0.000 0.302 95 G HA3 0.417 4.378 3.960 0.002 0.000 0.302 95 G C -1.644 172.971 174.900 -0.475 0.000 1.301 95 G CA -0.547 44.260 45.100 -0.487 0.000 0.965 95 G HN 0.531 nan 8.290 nan 0.000 0.480 96 N N -0.605 117.710 118.700 -0.641 0.000 2.443 96 N HA 0.346 5.087 4.740 0.002 0.000 0.269 96 N C 1.091 176.442 175.510 -0.264 0.000 0.985 96 N CA -0.068 52.785 53.050 -0.329 0.000 0.921 96 N CB 1.997 40.363 38.487 -0.200 0.000 1.195 96 N HN 0.338 nan 8.380 nan 0.000 0.492 97 S N 2.020 117.613 115.700 -0.179 0.000 2.503 97 S HA 0.048 4.519 4.470 0.002 0.000 0.217 97 S C 0.305 174.852 174.600 -0.089 0.000 0.999 97 S CA 0.141 58.296 58.200 -0.076 0.000 0.914 97 S CB -0.089 63.081 63.200 -0.050 0.000 0.782 97 S HN 0.611 nan 8.310 nan 0.000 0.520 98 D N 2.251 122.570 120.400 -0.135 0.000 2.882 98 D HA -0.168 4.473 4.640 0.002 0.000 0.229 98 D C -0.553 175.628 176.300 -0.199 0.000 1.167 98 D CA 0.873 54.796 54.000 -0.128 0.000 0.759 98 D CB -1.960 38.803 40.800 -0.063 0.000 1.088 98 D HN 0.521 nan 8.370 nan 0.000 0.425 99 N N 0.656 119.142 118.700 -0.357 0.000 2.708 99 N HA -0.232 4.509 4.740 0.002 0.000 0.251 99 N C -0.478 174.787 175.510 -0.408 0.000 1.017 99 N CA 1.440 54.036 53.050 -0.757 0.000 0.742 99 N CB -0.645 37.297 38.487 -0.909 0.000 0.943 99 N HN 0.567 nan 8.380 nan 0.000 0.539 100 D N 0.680 121.023 120.400 -0.094 0.000 2.303 100 D HA 0.216 4.857 4.640 0.002 0.000 0.236 100 D C 1.678 178.099 176.300 0.202 0.000 1.068 100 D CA -0.607 53.434 54.000 0.068 0.000 0.830 100 D CB 0.992 41.810 40.800 0.031 0.000 1.109 100 D HN 0.268 nan 8.370 nan 0.000 0.496 101 I N 1.794 122.522 120.570 0.264 0.000 2.361 101 I HA -0.170 4.001 4.170 0.002 0.000 0.251 101 I C 2.184 178.353 176.117 0.087 0.000 1.133 101 I CA 1.285 62.697 61.300 0.186 0.000 1.413 101 I CB -0.361 37.675 38.000 0.059 0.000 1.073 101 I HN 0.257 nan 8.210 nan 0.000 0.424 102 K N 1.942 122.380 120.400 0.062 0.000 2.057 102 K HA -0.087 4.234 4.320 0.002 0.000 0.206 102 K C 2.077 178.690 176.600 0.021 0.000 1.050 102 K CA 1.798 58.099 56.287 0.024 0.000 0.935 102 K CB -0.890 31.617 32.500 0.011 0.000 0.715 102 K HN 0.562 nan 8.250 nan 0.000 0.439 103 K N -0.159 120.276 120.400 0.058 0.000 2.057 103 K HA 0.042 4.363 4.320 0.002 0.000 0.206 103 K C 2.674 179.364 176.600 0.150 0.000 1.050 103 K CA 1.016 57.366 56.287 0.104 0.000 0.935 103 K CB -0.300 32.282 32.500 0.137 0.000 0.715 103 K HN 0.377 nan 8.250 nan 0.000 0.439 104 A N 1.650 124.546 122.820 0.127 0.000 1.865 104 A HA -0.306 4.015 4.320 0.002 0.000 0.217 104 A C 2.199 179.811 177.584 0.046 0.000 1.191 104 A CA 1.915 54.022 52.037 0.116 0.000 0.623 104 A CB -0.769 18.337 19.000 0.177 0.000 0.826 104 A HN 0.429 nan 8.150 nan 0.000 0.444 105 Q N -0.577 119.233 119.800 0.016 0.000 2.096 105 Q HA -0.123 4.218 4.340 0.002 0.000 0.204 105 Q C 2.056 178.004 176.000 -0.086 0.000 0.982 105 Q CA 1.942 57.728 55.803 -0.030 0.000 0.850 105 Q CB -0.641 28.080 28.738 -0.028 0.000 0.901 105 Q HN 0.566 nan 8.270 nan 0.000 0.422 106 G N -0.102 108.624 108.800 -0.124 0.000 2.545 106 G HA2 -0.307 3.654 3.960 0.002 0.000 0.217 106 G HA3 -0.307 3.654 3.960 0.002 0.000 0.217 106 G C 0.983 175.627 174.900 -0.427 0.000 1.218 106 G CA 1.164 46.102 45.100 -0.270 0.000 0.787 106 G HN 0.472 nan 8.290 nan 0.000 0.571 107 Y N 0.016 120.131 120.300 -0.309 0.000 2.165 107 Y HA -0.048 4.503 4.550 0.001 0.000 0.286 107 Y C 2.765 178.169 175.900 -0.827 0.000 1.155 107 Y CA 1.042 58.757 58.100 -0.641 0.000 1.164 107 Y CB -0.373 37.695 38.460 -0.652 0.000 0.978 107 Y HN 0.142 nan 8.280 nan 0.000 0.513 108 L N -0.711 120.335 121.223 -0.296 0.000 2.093 108 L HA -0.204 4.137 4.340 0.002 0.000 0.208 108 L C 2.544 179.361 176.870 -0.088 0.000 1.085 108 L CA 1.454 56.213 54.840 -0.135 0.000 0.755 108 L CB -0.724 41.324 42.059 -0.018 0.000 0.904 108 L HN 0.219 nan 8.230 nan 0.000 0.435 109 A N -1.438 121.312 122.820 -0.118 0.000 1.883 109 A HA -0.251 4.070 4.320 0.002 0.000 0.217 109 A C 2.346 179.893 177.584 -0.062 0.000 1.186 109 A CA 2.504 54.492 52.037 -0.082 0.000 0.624 109 A CB -1.135 17.812 19.000 -0.088 0.000 0.822 109 A HN 0.415 nan 8.150 nan 0.000 0.444 110 T N -0.362 114.117 114.554 -0.125 0.000 2.708 110 T HA -0.104 4.247 4.350 0.002 0.000 0.266 110 T C 1.530 176.322 174.700 0.154 0.000 1.037 110 T CA 1.552 63.629 62.100 -0.040 0.000 1.146 110 T CB -0.432 68.311 68.868 -0.208 0.000 0.865 110 T HN 0.376 nan 8.240 nan 0.000 0.435 111 F N 1.010 120.970 119.950 0.016 0.000 2.250 111 F HA -0.054 4.475 4.527 0.002 0.000 0.301 111 F C 2.402 178.219 175.800 0.028 0.000 1.077 111 F CA -0.215 57.804 58.000 0.031 0.000 1.348 111 F CB -1.439 37.584 39.000 0.037 0.000 1.040 111 F HN 0.032 nan 8.300 nan 0.000 0.509 112 V N -1.304 118.698 119.914 0.147 0.000 2.346 112 V HA -0.205 3.916 4.120 0.002 0.000 0.244 112 V C 2.401 178.493 176.094 -0.002 0.000 1.037 112 V CA 1.710 63.989 62.300 -0.035 0.000 1.029 112 V CB -0.837 30.834 31.823 -0.252 0.000 0.663 112 V HN 0.250 nan 8.190 nan 0.000 0.454 113 S N -0.762 114.980 115.700 0.070 0.000 2.392 113 S HA -0.259 4.212 4.470 0.002 0.000 0.232 113 S C 1.570 176.214 174.600 0.075 0.000 1.041 113 S CA 1.857 60.114 58.200 0.096 0.000 1.026 113 S CB -0.338 62.984 63.200 0.203 0.000 0.845 113 S HN 0.747 nan 8.310 nan 0.000 0.465 114 H N 0.428 119.527 119.070 0.049 0.000 2.505 114 H HA 0.342 4.899 4.556 0.002 0.000 0.289 114 H C 1.025 176.378 175.328 0.042 0.000 1.052 114 H CA 0.389 56.471 56.048 0.057 0.000 1.156 114 H CB -0.758 29.062 29.762 0.096 0.000 1.507 114 H HN 0.496 nan 8.280 nan 0.000 0.548 115 N N -0.098 118.665 118.700 0.104 0.000 2.725 115 N HA -0.230 4.511 4.740 0.002 0.000 0.251 115 N C 0.317 175.869 175.510 0.070 0.000 1.031 115 N CA 0.700 53.789 53.050 0.066 0.000 0.720 115 N CB -2.734 35.777 38.487 0.040 0.000 0.930 115 N HN 0.367 nan 8.380 nan 0.000 0.543 116 C N -0.905 118.442 119.300 0.079 0.000 2.634 116 C HA 0.572 5.033 4.460 0.002 0.000 0.417 116 C C 2.523 177.544 174.990 0.051 0.000 1.334 116 C CA 0.907 59.952 59.018 0.045 0.000 1.829 116 C CB -0.105 27.640 27.740 0.009 0.000 2.665 116 C HN 0.931 nan 8.230 nan 0.000 0.614 117 T N 0.868 115.455 114.554 0.055 0.000 3.067 117 T HA 0.451 4.802 4.350 0.002 0.000 0.257 117 T C 0.833 175.552 174.700 0.031 0.000 1.105 117 T CA 1.070 63.208 62.100 0.063 0.000 1.104 117 T CB 0.031 68.973 68.868 0.123 0.000 0.925 117 T HN 1.117 nan 8.240 nan 0.000 0.498 118 G N 0.096 108.901 108.800 0.008 0.000 2.616 118 G HA2 0.542 4.504 3.960 0.002 0.000 0.294 118 G HA3 0.542 4.504 3.960 0.002 0.000 0.294 118 G C -1.450 173.439 174.900 -0.019 0.000 1.489 118 G CA -0.709 44.381 45.100 -0.017 0.000 0.836 118 G HN 0.124 nan 8.290 nan 0.000 0.527 119 M N 1.013 120.626 119.600 0.022 0.000 2.530 119 M HA 0.582 5.063 4.480 0.002 0.000 0.307 119 M C -1.000 175.327 176.300 0.046 0.000 1.161 119 M CA -0.670 54.657 55.300 0.045 0.000 0.903 119 M CB 2.402 35.081 32.600 0.131 0.000 1.711 119 M HN 0.381 nan 8.290 nan 0.000 0.451 120 I N 1.449 122.041 120.570 0.038 0.000 2.466 120 I HA 0.585 4.756 4.170 0.002 0.000 0.289 120 I C -0.013 176.171 176.117 0.113 0.000 1.026 120 I CA -0.148 61.183 61.300 0.052 0.000 1.078 120 I CB 2.103 40.098 38.000 -0.009 0.000 1.249 120 I HN 0.927 nan 8.210 nan 0.000 0.429 121 S N 3.053 118.871 115.700 0.195 0.000 2.757 121 S HA 0.633 5.105 4.470 0.002 0.000 0.285 121 S C -0.524 174.250 174.600 0.291 0.000 1.196 121 S CA -0.545 57.781 58.200 0.209 0.000 0.856 121 S CB 1.739 65.072 63.200 0.221 0.000 1.212 121 S HN 0.627 nan 8.310 nan 0.000 0.516 122 T N -1.781 112.868 114.554 0.158 0.000 2.944 122 T HA 0.763 5.114 4.350 0.002 0.000 0.284 122 T C 1.214 175.831 174.700 -0.138 0.000 1.010 122 T CA -0.325 61.819 62.100 0.072 0.000 1.025 122 T CB 1.147 70.009 68.868 -0.011 0.000 1.079 122 T HN 1.489 nan 8.240 nan 0.000 0.516 123 A N 0.510 123.116 122.820 -0.357 0.000 2.239 123 A HA 0.149 4.470 4.320 0.002 0.000 0.209 123 A C 1.575 178.962 177.584 -0.328 0.000 1.171 123 A CA 0.249 51.861 52.037 -0.709 0.000 0.768 123 A CB -1.297 17.345 19.000 -0.595 0.000 0.790 123 A HN 0.879 nan 8.150 nan 0.000 0.478 124 F N 1.283 121.074 119.950 -0.265 0.000 2.236 124 F HA -0.191 4.336 4.527 0.001 0.000 0.302 124 F C 1.403 177.101 175.800 -0.169 0.000 1.073 124 F CA 1.876 59.769 58.000 -0.179 0.000 1.336 124 F CB 0.078 38.998 39.000 -0.133 0.000 1.040 124 F HN 0.271 nan 8.300 nan 0.000 0.507 125 N N 0.111 118.749 118.700 -0.104 0.000 2.236 125 N HA 0.047 4.788 4.740 0.002 0.000 0.196 125 N C 1.835 177.260 175.510 -0.142 0.000 1.114 125 N CA 0.875 53.868 53.050 -0.095 0.000 0.859 125 N CB -0.244 38.282 38.487 0.064 0.000 0.982 125 N HN 0.537 nan 8.380 nan 0.000 0.493 126 E N 2.050 122.081 120.200 -0.282 0.000 2.086 126 E HA -0.256 4.095 4.350 0.002 0.000 0.200 126 E C 1.702 178.241 176.600 -0.101 0.000 1.012 126 E CA 1.620 57.901 56.400 -0.197 0.000 0.812 126 E CB -0.862 28.662 29.700 -0.292 0.000 0.743 126 E HN 0.279 nan 8.360 nan 0.000 0.453 127 N N 0.270 118.893 118.700 -0.128 0.000 2.061 127 N HA -0.101 4.640 4.740 0.002 0.000 0.193 127 N C 1.954 177.425 175.510 -0.065 0.000 1.030 127 N CA 1.736 54.731 53.050 -0.090 0.000 0.856 127 N CB -0.341 38.082 38.487 -0.107 0.000 1.023 127 N HN 0.579 nan 8.380 nan 0.000 0.424 128 I N 0.531 121.060 120.570 -0.068 0.000 2.233 128 I HA -0.161 4.010 4.170 0.002 0.000 0.243 128 I C 1.882 177.985 176.117 -0.023 0.000 1.093 128 I CA 0.514 61.793 61.300 -0.034 0.000 1.380 128 I CB -0.122 37.862 38.000 -0.027 0.000 1.067 128 I HN 0.042 nan 8.210 nan 0.000 0.413 129 I N 0.741 121.279 120.570 -0.053 0.000 2.151 129 I HA -0.282 3.889 4.170 0.002 0.000 0.243 129 I C 2.624 178.640 176.117 -0.168 0.000 1.080 129 I CA 1.692 62.915 61.300 -0.128 0.000 1.339 129 I CB -1.184 36.670 38.000 -0.243 0.000 1.039 129 I HN 0.318 nan 8.210 nan 0.000 0.409 130 E N 0.557 120.658 120.200 -0.164 0.000 2.038 130 E HA -0.250 4.101 4.350 0.002 0.000 0.195 130 E C 1.963 178.587 176.600 0.040 0.000 1.000 130 E CA 1.395 57.771 56.400 -0.040 0.000 0.803 130 E CB -0.549 29.149 29.700 -0.003 0.000 0.750 130 E HN 0.494 nan 8.360 nan 0.000 0.448 131 N N -0.204 118.510 118.700 0.024 0.000 2.104 131 N HA -0.163 4.578 4.740 0.002 0.000 0.190 131 N C 1.898 177.464 175.510 0.093 0.000 1.024 131 N CA 2.472 55.548 53.050 0.043 0.000 0.853 131 N CB -0.195 38.307 38.487 0.026 0.000 1.008 131 N HN 0.331 nan 8.380 nan 0.000 0.424 132 T N 0.083 114.713 114.554 0.126 0.000 2.962 132 T HA -0.035 4.316 4.350 0.002 0.000 0.270 132 T C 1.777 176.627 174.700 0.250 0.000 1.088 132 T CA 0.882 63.129 62.100 0.245 0.000 1.127 132 T CB -0.395 68.562 68.868 0.148 0.000 0.883 132 T HN 0.238 nan 8.240 nan 0.000 0.493 133 L N 0.644 121.977 121.223 0.184 0.000 2.005 133 L HA -0.069 4.272 4.340 0.002 0.000 0.207 133 L C 2.786 179.734 176.870 0.130 0.000 1.072 133 L CA 1.992 56.949 54.840 0.195 0.000 0.744 133 L CB -0.509 41.718 42.059 0.279 0.000 0.895 133 L HN 0.285 nan 8.230 nan 0.000 0.433 134 T N -1.324 113.286 114.554 0.093 0.000 2.708 134 T HA -0.227 4.124 4.350 0.002 0.000 0.266 134 T C 1.468 176.157 174.700 -0.019 0.000 1.037 134 T CA 1.680 63.803 62.100 0.039 0.000 1.146 134 T CB -0.450 68.435 68.868 0.028 0.000 0.865 134 T HN 0.407 nan 8.240 nan 0.000 0.435 135 D N 0.536 120.900 120.400 -0.060 0.000 2.224 135 D HA -0.042 4.599 4.640 0.002 0.000 0.205 135 D C 0.806 176.778 176.300 -0.548 0.000 0.965 135 D CA 0.776 54.599 54.000 -0.295 0.000 0.852 135 D CB 0.244 40.849 40.800 -0.325 0.000 0.947 135 D HN 0.533 nan 8.370 nan 0.000 0.494 139 P HA 0.403 nan 4.420 nan 0.000 0.272 139 P C -1.061 176.227 177.300 -0.021 0.000 1.230 139 P CA 0.222 63.273 63.100 -0.083 0.000 0.788 139 P CB 0.642 32.252 31.700 -0.149 0.000 0.949 140 F N -1.333 118.520 119.950 -0.161 0.000 2.643 140 F HA 0.769 5.297 4.527 0.002 0.000 0.314 140 F C -1.519 174.092 175.800 -0.314 0.000 1.096 140 F CA -1.422 56.438 58.000 -0.233 0.000 0.953 140 F CB 1.031 39.846 39.000 -0.308 0.000 1.345 140 F HN 0.040 nan 8.300 nan 0.000 0.468 141 V N 1.742 121.617 119.914 -0.065 0.000 2.760 141 V HA 0.416 4.537 4.120 0.002 0.000 0.309 141 V C -1.322 174.762 176.094 -0.017 0.000 1.077 141 V CA -0.663 61.566 62.300 -0.118 0.000 0.910 141 V CB 1.935 33.702 31.823 -0.093 0.000 1.008 141 V HN 0.616 nan 8.190 nan 0.000 0.424 142 F N 5.033 125.108 119.950 0.208 0.000 2.375 142 F HA 0.428 4.957 4.527 0.002 0.000 0.362 142 F C 1.549 177.415 175.800 0.110 0.000 1.129 142 F CA -1.288 56.801 58.000 0.147 0.000 1.154 142 F CB 0.689 39.778 39.000 0.148 0.000 1.205 142 F HN 0.498 nan 8.300 nan 0.000 0.513 143 I N -0.318 120.424 120.570 0.287 0.000 2.264 143 I HA -0.238 3.933 4.170 0.002 0.000 0.248 143 I C 1.685 177.952 176.117 0.250 0.000 1.111 143 I CA 1.491 62.916 61.300 0.208 0.000 1.382 143 I CB -0.466 37.644 38.000 0.183 0.000 1.060 143 I HN 0.407 nan 8.210 nan 0.000 0.418 144 D N 1.577 122.149 120.400 0.286 0.000 2.378 144 D HA -0.149 4.492 4.640 0.002 0.000 0.227 144 D C 1.698 178.175 176.300 0.296 0.000 1.012 144 D CA 0.543 54.742 54.000 0.331 0.000 0.905 144 D CB -0.258 40.684 40.800 0.237 0.000 0.895 144 D HN 0.514 nan 8.370 nan 0.000 0.532 145 R N -0.331 120.312 120.500 0.238 0.000 2.535 145 R HA 0.338 4.679 4.340 0.002 0.000 0.323 145 R C 0.619 176.989 176.300 0.117 0.000 0.979 145 R CA -0.409 55.800 56.100 0.182 0.000 1.120 145 R CB 0.838 31.282 30.300 0.239 0.000 1.306 145 R HN 0.139 nan 8.270 nan 0.000 0.540 157 H N 2.551 121.667 119.070 0.076 0.000 2.448 157 H HA 0.006 4.563 4.556 0.002 0.000 0.292 157 H C 1.386 176.728 175.328 0.023 0.000 1.035 157 H CA 0.708 56.768 56.048 0.020 0.000 1.349 157 H CB 0.175 29.914 29.762 -0.040 0.000 1.425 157 H HN 0.550 nan 8.280 nan 0.000 0.539 158 F N 2.572 122.538 119.950 0.027 0.000 2.102 158 F HA -0.226 4.302 4.527 0.001 0.000 0.298 158 F C 2.670 178.444 175.800 -0.044 0.000 1.105 158 F CA 2.383 60.358 58.000 -0.041 0.000 1.239 158 F CB -0.233 38.718 39.000 -0.081 0.000 0.991 158 F HN 0.092 nan 8.300 nan 0.000 0.474 159 K N 0.459 120.905 120.400 0.077 0.000 2.097 159 K HA 0.014 4.335 4.320 0.002 0.000 0.206 159 K C 2.284 178.878 176.600 -0.010 0.000 1.049 159 K CA 1.371 57.658 56.287 0.000 0.000 0.933 159 K CB -2.066 30.464 32.500 0.050 0.000 0.717 159 K HN 0.525 nan 8.250 nan 0.000 0.442 160 G N 0.741 109.588 108.800 0.077 0.000 2.421 160 G HA2 -0.043 3.918 3.960 0.002 0.000 0.216 160 G HA3 -0.043 3.918 3.960 0.002 0.000 0.216 160 G C 1.975 176.969 174.900 0.156 0.000 1.171 160 G CA 1.186 46.431 45.100 0.242 0.000 0.775 160 G HN 0.701 nan 8.290 nan 0.000 0.543 161 G N 0.087 108.865 108.800 -0.035 0.000 2.442 161 G HA2 -0.183 3.778 3.960 0.002 0.000 0.219 161 G HA3 -0.183 3.778 3.960 0.002 0.000 0.219 161 G C 1.806 176.611 174.900 -0.158 0.000 1.141 161 G CA 1.092 46.112 45.100 -0.133 0.000 0.763 161 G HN 0.515 nan 8.290 nan 0.000 0.554 162 Q N -0.296 119.369 119.800 -0.225 0.000 2.079 162 Q HA 0.043 4.384 4.340 0.002 0.000 0.200 162 Q C 2.669 178.638 176.000 -0.051 0.000 0.974 162 Q CA 0.825 56.534 55.803 -0.156 0.000 0.840 162 Q CB -0.260 28.372 28.738 -0.177 0.000 0.898 162 Q HN 0.456 nan 8.270 nan 0.000 0.430 163 L N 0.504 121.711 121.223 -0.026 0.000 2.079 163 L HA -0.255 4.086 4.340 0.002 0.000 0.210 163 L C 2.452 179.320 176.870 -0.003 0.000 1.081 163 L CA 1.303 56.141 54.840 -0.004 0.000 0.752 163 L CB -0.420 41.635 42.059 -0.006 0.000 0.896 163 L HN 0.299 nan 8.230 nan 0.000 0.433 164 Q N -0.338 119.469 119.800 0.013 0.000 2.046 164 Q HA -0.146 4.195 4.340 0.002 0.000 0.200 164 Q C 2.484 178.479 176.000 -0.007 0.000 0.975 164 Q CA 1.479 57.290 55.803 0.014 0.000 0.836 164 Q CB -0.226 28.537 28.738 0.043 0.000 0.896 164 Q HN 0.561 nan 8.270 nan 0.000 0.428 165 A N 1.064 123.868 122.820 -0.027 0.000 1.972 165 A HA -0.209 4.112 4.320 0.002 0.000 0.219 165 A C 2.075 179.657 177.584 -0.004 0.000 1.169 165 A CA 1.866 53.884 52.037 -0.031 0.000 0.635 165 A CB -0.802 18.162 19.000 -0.059 0.000 0.810 165 A HN 0.497 nan 8.150 nan 0.000 0.446 166 E N -0.588 119.617 120.200 0.007 0.000 2.112 166 E HA 0.036 4.387 4.350 0.002 0.000 0.190 166 E C 1.993 178.618 176.600 0.042 0.000 0.979 166 E CA 1.214 57.629 56.400 0.026 0.000 0.814 166 E CB -1.127 28.593 29.700 0.033 0.000 0.762 166 E HN 0.394 nan 8.360 nan 0.000 0.460 167 V N 0.900 120.838 119.914 0.042 0.000 2.332 167 V HA -0.264 3.857 4.120 0.002 0.000 0.248 167 V C 2.641 178.765 176.094 0.051 0.000 1.055 167 V CA 1.851 64.189 62.300 0.063 0.000 1.038 167 V CB -0.498 31.339 31.823 0.024 0.000 0.651 167 V HN 0.476 nan 8.190 nan 0.000 0.450 168 V N 0.086 120.018 119.914 0.030 0.000 2.343 168 V HA -0.289 3.832 4.120 0.002 0.000 0.247 168 V C 3.099 179.211 176.094 0.030 0.000 1.051 168 V CA 2.731 65.047 62.300 0.026 0.000 1.036 168 V CB -1.016 30.815 31.823 0.013 0.000 0.654 168 V HN 0.651 nan 8.190 nan 0.000 0.451 169 R N 0.389 120.906 120.500 0.028 0.000 2.081 169 R HA -0.166 4.175 4.340 0.002 0.000 0.235 169 R C 2.392 178.710 176.300 0.032 0.000 1.131 169 R CA 2.350 58.466 56.100 0.027 0.000 0.960 169 R CB -1.456 28.857 30.300 0.023 0.000 0.856 169 R HN 0.620 nan 8.270 nan 0.000 0.436 170 K N 0.250 120.674 120.400 0.040 0.000 2.209 170 K HA 0.037 4.358 4.320 0.002 0.000 0.204 170 K C 2.337 178.962 176.600 0.041 0.000 1.048 170 K CA 1.414 57.725 56.287 0.041 0.000 0.940 170 K CB -1.115 31.418 32.500 0.055 0.000 0.729 170 K HN 0.694 nan 8.250 nan 0.000 0.451 171 G N -0.380 108.447 108.800 0.046 0.000 3.181 171 G HA2 0.153 4.114 3.960 0.002 0.000 0.219 171 G HA3 0.153 4.114 3.960 0.002 0.000 0.219 171 G C 0.290 175.212 174.900 0.037 0.000 1.182 171 G CA 0.347 45.474 45.100 0.045 0.000 0.791 171 G HN 0.537 nan 8.290 nan 0.000 0.537 172 K N -0.713 119.705 120.400 0.032 0.000 3.192 172 K HA -0.128 4.193 4.320 0.002 0.000 0.278 172 K C 1.015 177.631 176.600 0.026 0.000 1.164 172 K CA 0.142 56.445 56.287 0.027 0.000 0.816 172 K CB -1.630 30.885 32.500 0.026 0.000 1.256 172 K HN 0.480 nan 8.250 nan 0.000 0.497 173 G N 0.244 109.060 108.800 0.027 0.000 2.432 173 G HA2 0.296 4.257 3.960 0.002 0.000 0.239 173 G HA3 0.296 4.257 3.960 0.002 0.000 0.239 173 G C 0.813 175.729 174.900 0.027 0.000 1.291 173 G CA 0.500 45.615 45.100 0.026 0.000 0.863 173 G HN 0.356 nan 8.290 nan 0.000 0.560 174 K N 0.986 121.401 120.400 0.024 0.000 2.380 174 K HA 0.241 4.562 4.320 0.002 0.000 0.200 174 K C 0.805 177.421 176.600 0.026 0.000 1.201 174 K CA 0.391 56.692 56.287 0.023 0.000 0.916 174 K CB 0.210 32.720 32.500 0.016 0.000 1.187 174 K HN 0.562 nan 8.250 nan 0.000 0.498 175 N N 1.117 119.829 118.700 0.020 0.000 2.524 175 N HA 0.428 5.170 4.740 0.002 0.000 0.261 175 N C -1.695 173.827 175.510 0.020 0.000 0.998 175 N CA -0.250 52.810 53.050 0.017 0.000 0.915 175 N CB 2.063 40.547 38.487 -0.006 0.000 1.187 175 N HN 0.075 nan 8.380 nan 0.000 0.507 176 V N 2.455 122.404 119.914 0.058 0.000 2.555 176 V HA 0.443 4.564 4.120 0.002 0.000 0.302 176 V C -0.234 175.908 176.094 0.079 0.000 1.038 176 V CA -0.844 61.493 62.300 0.062 0.000 0.887 176 V CB 2.218 34.091 31.823 0.084 0.000 0.991 176 V HN 0.428 nan 8.190 nan 0.000 0.434 177 L N 5.798 127.046 121.223 0.042 0.000 2.313 177 L HA 0.616 4.957 4.340 0.002 0.000 0.283 177 L C -0.480 176.430 176.870 0.066 0.000 1.013 177 L CA 0.074 54.949 54.840 0.059 0.000 0.816 177 L CB 1.312 43.384 42.059 0.022 0.000 1.236 177 L HN 0.534 nan 8.230 nan 0.000 0.419 178 I N 6.225 126.851 120.570 0.092 0.000 2.307 178 I HA 0.259 4.430 4.170 0.002 0.000 0.287 178 I C -0.645 175.536 176.117 0.108 0.000 1.054 178 I CA -0.685 60.660 61.300 0.075 0.000 1.218 178 I CB 1.196 39.229 38.000 0.056 0.000 1.398 178 I HN 0.231 nan 8.210 nan 0.000 0.475 179 V N 6.730 126.670 119.914 0.043 0.000 2.364 179 V HA 0.230 4.351 4.120 0.002 0.000 0.272 179 V C -0.218 175.822 176.094 -0.090 0.000 1.036 179 V CA -0.475 61.798 62.300 -0.044 0.000 0.880 179 V CB 0.457 32.252 31.823 -0.048 0.000 0.991 179 V HN 0.756 nan 8.190 nan 0.000 0.460 180 H N 2.191 121.198 119.070 -0.107 0.000 2.622 180 H HA 0.719 5.276 4.556 0.001 0.000 0.363 180 H C -0.335 174.846 175.328 -0.245 0.000 1.151 180 H CA -0.999 54.941 56.048 -0.181 0.000 1.184 180 H CB 1.278 30.974 29.762 -0.110 0.000 1.643 180 H HN 0.416 nan 8.280 nan 0.000 0.531 181 E N 0.622 120.611 120.200 -0.353 0.000 2.605 181 E HA -0.002 4.349 4.350 0.002 0.000 0.255 181 E C 0.086 176.643 176.600 -0.071 0.000 1.369 181 E CA -0.600 55.545 56.400 -0.426 0.000 1.017 181 E CB 0.481 29.507 29.700 -1.124 0.000 1.086 181 E HN 0.641 nan 8.360 nan 0.000 0.605 182 N N 1.355 120.061 118.700 0.010 0.000 2.438 182 N HA -0.048 4.693 4.740 0.002 0.000 0.267 182 N C 0.910 176.544 175.510 0.207 0.000 1.222 182 N CA 0.149 53.278 53.050 0.132 0.000 0.930 182 N CB 0.318 38.864 38.487 0.098 0.000 1.083 182 N HN 0.321 nan 8.380 nan 0.000 0.476 183 L N 3.906 125.228 121.223 0.164 0.000 2.450 183 L HA -0.119 4.222 4.340 0.002 0.000 0.224 183 L C 1.946 178.848 176.870 0.053 0.000 1.149 183 L CA 0.480 55.391 54.840 0.118 0.000 0.816 183 L CB -0.130 41.943 42.059 0.023 0.000 0.932 183 L HN 0.557 nan 8.230 nan 0.000 0.449 184 L N 0.055 121.318 121.223 0.066 0.000 2.456 184 L HA -0.050 4.291 4.340 0.002 0.000 0.224 184 L C 0.859 177.796 176.870 0.111 0.000 1.148 184 L CA 0.599 55.474 54.840 0.059 0.000 0.825 184 L CB -0.218 41.899 42.059 0.097 0.000 0.937 184 L HN 0.235 nan 8.230 nan 0.000 0.450 185 I N 0.069 120.721 120.570 0.136 0.000 2.312 185 I HA 0.017 4.188 4.170 0.002 0.000 0.291 185 I C 0.916 177.053 176.117 0.033 0.000 1.031 185 I CA -0.342 61.008 61.300 0.082 0.000 1.293 185 I CB 1.079 39.128 38.000 0.081 0.000 1.403 185 I HN -0.037 nan 8.210 nan 0.000 0.484 186 D N 4.864 125.262 120.400 -0.002 0.000 2.123 186 D HA -0.193 4.448 4.640 0.002 0.000 0.196 186 D C 2.155 178.412 176.300 -0.073 0.000 0.992 186 D CA 1.631 55.645 54.000 0.023 0.000 0.833 186 D CB 0.077 40.883 40.800 0.010 0.000 0.954 186 D HN 0.711 nan 8.370 nan 0.000 0.455 187 A N 0.557 123.181 122.820 -0.328 0.000 1.917 187 A HA -0.212 4.109 4.320 0.002 0.000 0.219 187 A C 2.042 179.357 177.584 -0.449 0.000 1.182 187 A CA 1.272 52.870 52.037 -0.731 0.000 0.633 187 A CB -0.944 17.367 19.000 -1.149 0.000 0.819 187 A HN 0.131 nan 8.150 nan 0.000 0.448 188 F N -0.837 119.008 119.950 -0.176 0.000 2.146 188 F HA -0.062 4.466 4.527 0.002 0.000 0.298 188 F C 2.258 178.026 175.800 -0.054 0.000 1.096 188 F CA 1.316 59.243 58.000 -0.122 0.000 1.275 188 F CB -1.249 37.720 39.000 -0.051 0.000 1.008 188 F HN 0.517 nan 8.300 nan 0.000 0.480 189 H N 0.132 119.252 119.070 0.083 0.000 2.326 189 H HA -0.116 4.440 4.556 0.001 0.000 0.301 189 H C 2.088 177.439 175.328 0.039 0.000 1.081 189 H CA 2.153 58.222 56.048 0.035 0.000 1.334 189 H CB -0.296 29.482 29.762 0.027 0.000 1.385 189 H HN 0.277 nan 8.280 nan 0.000 0.504 190 Q N -0.154 119.615 119.800 -0.052 0.000 2.124 190 Q HA -0.163 4.178 4.340 0.002 0.000 0.202 190 Q C 2.525 178.537 176.000 0.019 0.000 0.977 190 Q CA 1.507 57.304 55.803 -0.011 0.000 0.850 190 Q CB -0.067 28.738 28.738 0.112 0.000 0.901 190 Q HN 0.396 nan 8.270 nan 0.000 0.429 191 R N -0.006 120.472 120.500 -0.036 0.000 2.073 191 R HA -0.147 4.194 4.340 0.002 0.000 0.234 191 R C 2.145 178.357 176.300 -0.146 0.000 1.134 191 R CA 1.339 57.371 56.100 -0.113 0.000 0.952 191 R CB -0.172 30.016 30.300 -0.186 0.000 0.850 191 R HN 0.104 nan 8.270 nan 0.000 0.433 192 V N 1.108 120.952 119.914 -0.117 0.000 2.407 192 V HA -0.244 3.877 4.120 0.002 0.000 0.248 192 V C 2.326 178.327 176.094 -0.156 0.000 1.055 192 V CA 1.541 63.760 62.300 -0.135 0.000 1.049 192 V CB -0.394 31.361 31.823 -0.114 0.000 0.662 192 V HN 0.399 nan 8.190 nan 0.000 0.455 193 Q N 0.367 120.080 119.800 -0.146 0.000 2.096 193 Q HA -0.168 4.173 4.340 0.002 0.000 0.204 193 Q C 2.423 178.356 176.000 -0.112 0.000 0.982 193 Q CA 2.027 57.819 55.803 -0.019 0.000 0.850 193 Q CB -1.130 27.668 28.738 0.100 0.000 0.901 193 Q HN 0.660 nan 8.270 nan 0.000 0.422 194 G N 0.697 109.183 108.800 -0.522 0.000 2.422 194 G HA2 -0.192 3.769 3.960 0.002 0.000 0.218 194 G HA3 -0.192 3.769 3.960 0.002 0.000 0.218 194 G C 1.603 176.237 174.900 -0.442 0.000 1.146 194 G CA 0.638 45.092 45.100 -1.076 0.000 0.769 194 G HN 0.311 nan 8.290 nan 0.000 0.547 195 I N 0.236 120.636 120.570 -0.284 0.000 2.142 195 I HA -0.136 4.035 4.170 0.002 0.000 0.240 195 I C 2.803 178.788 176.117 -0.219 0.000 1.078 195 I CA 1.284 62.455 61.300 -0.215 0.000 1.343 195 I CB -0.164 37.708 38.000 -0.213 0.000 1.046 195 I HN 0.071 nan 8.210 nan 0.000 0.405 196 K N -0.121 120.138 120.400 -0.235 0.000 2.103 196 K HA -0.256 4.065 4.320 0.002 0.000 0.207 196 K C 2.127 178.717 176.600 -0.016 0.000 1.048 196 K CA 1.789 57.946 56.287 -0.216 0.000 0.930 196 K CB -0.413 32.033 32.500 -0.089 0.000 0.716 196 K HN 0.250 nan 8.250 nan 0.000 0.444 197 Y N 1.723 121.970 120.300 -0.088 0.000 2.030 197 Y HA -0.324 4.227 4.550 0.001 0.000 0.274 197 Y C 1.909 177.794 175.900 -0.024 0.000 1.153 197 Y CA 1.652 59.746 58.100 -0.009 0.000 1.115 197 Y CB -0.184 38.281 38.460 0.009 0.000 0.969 197 Y HN -0.093 nan 8.280 nan 0.000 0.488 198 I N -0.215 120.395 120.570 0.066 0.000 2.163 198 I HA -0.288 3.883 4.170 0.002 0.000 0.243 198 I C 2.329 178.413 176.117 -0.054 0.000 1.085 198 I CA 1.293 62.581 61.300 -0.020 0.000 1.347 198 I CB -1.633 36.384 38.000 0.029 0.000 1.044 198 I HN 0.337 nan 8.210 nan 0.000 0.408 199 L N 0.606 121.799 121.223 -0.050 0.000 2.046 199 L HA -0.192 4.149 4.340 0.002 0.000 0.208 199 L C 2.212 179.138 176.870 0.093 0.000 1.077 199 L CA 1.723 56.567 54.840 0.007 0.000 0.747 199 L CB -1.064 40.948 42.059 -0.078 0.000 0.896 199 L HN 0.206 nan 8.230 nan 0.000 0.432 200 D N -0.907 119.550 120.400 0.094 0.000 2.144 200 D HA -0.117 4.524 4.640 0.002 0.000 0.199 200 D C 1.300 177.598 176.300 -0.003 0.000 0.984 200 D CA 0.455 54.517 54.000 0.103 0.000 0.834 200 D CB -0.016 40.841 40.800 0.096 0.000 0.955 200 D HN 0.423 nan 8.370 nan 0.000 0.465 206 Y N -0.475 119.822 120.300 -0.006 0.000 2.625 206 Y HA 0.819 5.370 4.550 0.003 0.000 0.338 206 Y C -1.040 174.861 175.900 0.002 0.000 1.123 206 Y CA -1.239 56.859 58.100 -0.003 0.000 1.046 206 Y CB 1.574 40.035 38.460 0.003 0.000 1.299 206 Y HN 0.184 nan 8.280 nan 0.000 0.464 207 K N 1.703 122.230 120.400 0.212 0.000 2.426 207 K HA 0.670 4.992 4.320 0.002 0.000 0.251 207 K C -1.814 174.914 176.600 0.215 0.000 0.941 207 K CA -0.654 55.717 56.287 0.140 0.000 0.808 207 K CB 2.123 34.651 32.500 0.046 0.000 1.265 207 K HN 0.906 nan 8.250 nan 0.000 0.432 208 M N 3.822 123.547 119.600 0.209 0.000 2.363 208 M HA 0.461 4.942 4.480 0.002 0.000 0.343 208 M C -1.299 175.118 176.300 0.195 0.000 1.165 208 M CA -1.156 54.289 55.300 0.241 0.000 1.046 208 M CB 1.470 34.222 32.600 0.254 0.000 1.648 208 M HN 0.614 nan 8.290 nan 0.000 0.452 209 L N 2.677 123.989 121.223 0.148 0.000 2.476 209 L HA 0.357 4.698 4.340 0.002 0.000 0.269 209 L C -0.481 176.183 176.870 -0.343 0.000 0.965 209 L CA -0.216 54.619 54.840 -0.008 0.000 0.845 209 L CB 1.861 43.948 42.059 0.046 0.000 1.259 209 L HN 0.705 nan 8.230 nan 0.000 0.403 210 E N 3.835 123.822 120.200 -0.355 0.000 2.384 210 E HA 0.200 4.551 4.350 0.002 0.000 0.266 210 E C 0.710 177.090 176.600 -0.367 0.000 1.012 210 E CA 0.478 56.553 56.400 -0.542 0.000 0.901 210 E CB 1.681 31.278 29.700 -0.173 0.000 0.967 210 E HN 0.851 nan 8.360 nan 0.000 0.435 211 A N 3.935 126.526 122.820 -0.382 0.000 2.032 211 A HA -0.185 4.136 4.320 0.002 0.000 0.221 211 A C 2.165 179.629 177.584 -0.201 0.000 1.165 211 A CA 2.068 53.942 52.037 -0.271 0.000 0.645 211 A CB -0.733 18.118 19.000 -0.249 0.000 0.807 211 A HN 0.788 nan 8.150 nan 0.000 0.453 212 T N -0.375 114.085 114.554 -0.157 0.000 2.881 212 T HA -0.023 4.328 4.350 0.002 0.000 0.270 212 T C 1.547 176.185 174.700 -0.104 0.000 1.068 212 T CA 1.229 63.263 62.100 -0.110 0.000 1.131 212 T CB -0.468 68.356 68.868 -0.074 0.000 0.871 212 T HN 0.437 nan 8.240 nan 0.000 0.479 213 L N 0.484 121.640 121.223 -0.111 0.000 2.465 213 L HA 0.018 4.359 4.340 0.002 0.000 0.224 213 L C 2.012 178.811 176.870 -0.118 0.000 1.145 213 L CA 0.071 54.864 54.840 -0.078 0.000 0.834 213 L CB -0.369 41.668 42.059 -0.038 0.000 0.944 213 L HN 0.257 nan 8.230 nan 0.000 0.451 214 L N 0.104 121.187 121.223 -0.233 0.000 2.261 214 L HA -0.239 4.102 4.340 0.002 0.000 0.216 214 L C 2.001 178.743 176.870 -0.214 0.000 1.114 214 L CA 1.626 56.238 54.840 -0.380 0.000 0.777 214 L CB -0.950 40.843 42.059 -0.443 0.000 0.910 214 L HN 0.300 nan 8.230 nan 0.000 0.440 215 D N -0.759 119.566 120.400 -0.125 0.000 2.144 215 D HA -0.197 4.444 4.640 0.002 0.000 0.199 215 D C 1.074 177.354 176.300 -0.033 0.000 0.984 215 D CA 0.623 54.581 54.000 -0.070 0.000 0.834 215 D CB 0.038 40.808 40.800 -0.050 0.000 0.955 215 D HN 0.121 nan 8.370 nan 0.000 0.465 216 N N 0.247 118.935 118.700 -0.020 0.000 2.719 216 N HA -0.003 4.738 4.740 0.002 0.000 0.243 216 N C 0.042 175.575 175.510 0.038 0.000 1.104 216 N CA -0.206 52.853 53.050 0.016 0.000 0.981 216 N CB 0.591 39.091 38.487 0.022 0.000 1.290 216 N HN 0.177 nan 8.380 nan 0.000 0.513 217 D N 2.519 122.950 120.400 0.050 0.000 2.144 217 D HA -0.221 4.420 4.640 0.002 0.000 0.199 217 D C 1.364 177.668 176.300 0.008 0.000 0.984 217 D CA 1.166 55.212 54.000 0.077 0.000 0.834 217 D CB 0.073 40.968 40.800 0.158 0.000 0.955 217 D HN 0.481 nan 8.370 nan 0.000 0.465 218 K N 1.237 121.670 120.400 0.054 0.000 2.009 218 K HA -0.218 4.103 4.320 0.002 0.000 0.210 218 K C 2.523 179.102 176.600 -0.034 0.000 1.049 218 K CA 2.504 58.797 56.287 0.010 0.000 0.929 218 K CB -0.147 32.413 32.500 0.101 0.000 0.714 218 K HN 0.204 nan 8.250 nan 0.000 0.440 219 K N 0.436 120.845 120.400 0.016 0.000 2.148 219 K HA -0.128 4.193 4.320 0.002 0.000 0.204 219 K C 1.794 178.403 176.600 0.014 0.000 1.050 219 K CA 1.438 57.731 56.287 0.011 0.000 0.942 219 K CB -1.065 31.451 32.500 0.027 0.000 0.724 219 K HN 0.357 nan 8.250 nan 0.000 0.446 220 F N 1.409 121.285 119.950 -0.123 0.000 2.095 220 F HA -0.134 4.393 4.527 0.000 0.000 0.298 220 F C 1.945 177.630 175.800 -0.192 0.000 1.104 220 F CA 1.396 59.309 58.000 -0.145 0.000 1.232 220 F CB -0.019 38.893 39.000 -0.147 0.000 0.987 220 F HN 0.078 nan 8.300 nan 0.000 0.475 221 I N 0.493 120.877 120.570 -0.310 0.000 2.252 221 I HA -0.254 3.917 4.170 0.002 0.000 0.245 221 I C 2.021 177.973 176.117 -0.275 0.000 1.102 221 I CA 1.411 62.448 61.300 -0.438 0.000 1.385 221 I CB -1.409 36.212 38.000 -0.632 0.000 1.064 221 I HN 0.150 nan 8.210 nan 0.000 0.414 222 D N 0.871 121.166 120.400 -0.176 0.000 2.123 222 D HA -0.193 4.448 4.640 0.002 0.000 0.196 222 D C 2.363 178.588 176.300 -0.125 0.000 0.992 222 D CA 0.878 54.819 54.000 -0.099 0.000 0.833 222 D CB -0.295 40.474 40.800 -0.052 0.000 0.954 222 D HN 0.231 nan 8.370 nan 0.000 0.455 223 L N 0.569 121.689 121.223 -0.172 0.000 2.012 223 L HA -0.179 4.162 4.340 0.002 0.000 0.210 223 L C 2.233 178.959 176.870 -0.239 0.000 1.073 223 L CA 0.933 55.665 54.840 -0.180 0.000 0.748 223 L CB -0.186 41.766 42.059 -0.179 0.000 0.891 223 L HN 0.036 nan 8.230 nan 0.000 0.431 224 I N 0.312 120.640 120.570 -0.403 0.000 2.151 224 I HA -0.366 3.805 4.170 0.002 0.000 0.243 224 I C 2.510 178.494 176.117 -0.221 0.000 1.080 224 I CA 1.701 62.746 61.300 -0.425 0.000 1.339 224 I CB -1.027 36.556 38.000 -0.695 0.000 1.039 224 I HN 0.334 nan 8.210 nan 0.000 0.409 225 K N 0.284 120.608 120.400 -0.127 0.000 2.002 225 K HA -0.209 4.112 4.320 0.002 0.000 0.209 225 K C 2.096 178.683 176.600 -0.022 0.000 1.048 225 K CA 1.396 57.682 56.287 -0.001 0.000 0.930 225 K CB -0.249 32.282 32.500 0.051 0.000 0.714 225 K HN 0.323 nan 8.250 nan 0.000 0.438 226 E N 0.678 120.850 120.200 -0.046 0.000 2.077 226 E HA -0.190 4.161 4.350 0.002 0.000 0.193 226 E C 1.447 178.024 176.600 -0.039 0.000 0.989 226 E CA 1.020 57.399 56.400 -0.035 0.000 0.800 226 E CB 0.183 29.859 29.700 -0.040 0.000 0.746 226 E HN 0.074 nan 8.360 nan 0.000 0.452 227 L N 0.661 121.847 121.223 -0.060 0.000 2.591 227 L HA 0.120 4.461 4.340 0.002 0.000 0.228 227 L C 0.642 177.483 176.870 -0.049 0.000 1.133 227 L CA 0.600 55.407 54.840 -0.056 0.000 0.880 227 L CB 0.108 42.124 42.059 -0.071 0.000 1.033 227 L HN -0.067 nan 8.230 nan 0.000 0.450 228 S N 0.348 116.022 115.700 -0.043 0.000 3.682 228 S HA -0.149 4.322 4.470 0.002 0.000 0.354 228 S C 0.550 175.127 174.600 -0.040 0.000 1.034 228 S CA -0.016 58.171 58.200 -0.021 0.000 1.084 228 S CB -1.380 61.817 63.200 -0.005 0.000 0.903 228 S HN 0.160 nan 8.310 nan 0.000 0.470 229 I N 2.297 122.811 120.570 -0.093 0.000 2.618 229 I HA 0.085 4.256 4.170 0.002 0.000 0.284 229 I C 1.334 177.395 176.117 -0.093 0.000 1.146 229 I CA 0.424 61.659 61.300 -0.107 0.000 1.425 229 I CB 0.710 38.599 38.000 -0.185 0.000 1.383 229 I HN 0.492 nan 8.210 nan 0.000 0.562 230 D N 2.017 122.389 120.400 -0.047 0.000 2.500 230 D HA 0.100 4.741 4.640 0.002 0.000 0.218 230 D C -0.104 176.187 176.300 -0.016 0.000 1.140 230 D CA -0.147 53.840 54.000 -0.021 0.000 0.830 230 D CB 0.557 41.362 40.800 0.009 0.000 1.055 230 D HN 0.272 nan 8.370 nan 0.000 0.512 231 S N -0.159 115.529 115.700 -0.020 0.000 2.548 231 S HA 0.595 5.066 4.470 0.002 0.000 0.276 231 S C -0.994 173.601 174.600 -0.008 0.000 1.129 231 S CA -0.745 57.452 58.200 -0.005 0.000 0.931 231 S CB 1.605 64.811 63.200 0.011 0.000 1.068 231 S HN 0.171 nan 8.310 nan 0.000 0.480 232 I N 3.074 123.645 120.570 0.002 0.000 2.447 232 I HA 0.462 4.633 4.170 0.002 0.000 0.287 232 I C -0.967 175.161 176.117 0.018 0.000 1.023 232 I CA -0.539 60.772 61.300 0.018 0.000 1.083 232 I CB 1.463 39.488 38.000 0.041 0.000 1.245 232 I HN 0.464 nan 8.210 nan 0.000 0.434 233 I N 5.268 125.846 120.570 0.014 0.000 2.321 233 I HA 0.381 4.552 4.170 0.002 0.000 0.291 233 I C -0.467 175.651 176.117 0.002 0.000 0.998 233 I CA -0.413 60.890 61.300 0.005 0.000 1.227 233 I CB 1.233 39.224 38.000 -0.015 0.000 1.368 233 I HN 0.530 nan 8.210 nan 0.000 0.466 234 C N 3.625 122.924 119.300 -0.002 0.000 2.411 234 C HA 0.242 4.703 4.460 0.002 0.000 0.330 234 C C 1.933 176.898 174.990 -0.043 0.000 1.224 234 C CA -0.448 58.552 59.018 -0.030 0.000 1.770 234 C CB 1.389 29.110 27.740 -0.031 0.000 2.297 234 C HN 0.889 nan 8.230 nan 0.000 0.507 235 S N 2.031 117.660 115.700 -0.119 0.000 2.400 235 S HA -0.119 4.352 4.470 0.002 0.000 0.232 235 S C 0.692 175.244 174.600 -0.079 0.000 1.025 235 S CA 1.754 59.846 58.200 -0.180 0.000 0.993 235 S CB -0.365 62.518 63.200 -0.529 0.000 0.808 235 S HN 0.959 nan 8.310 nan 0.000 0.478 236 N N -0.872 117.794 118.700 -0.057 0.000 3.039 236 N HA 0.271 5.012 4.740 0.002 0.000 0.257 236 N C -0.760 174.766 175.510 0.027 0.000 1.497 236 N CA -0.676 52.397 53.050 0.037 0.000 0.861 236 N CB 0.016 38.529 38.487 0.043 0.000 1.479 236 N HN -0.337 nan 8.380 nan 0.000 0.547 237 D N -0.061 120.362 120.400 0.039 0.000 2.144 237 D HA 0.018 4.659 4.640 0.002 0.000 0.200 237 D C 1.677 178.015 176.300 0.063 0.000 0.978 237 D CA 0.912 54.940 54.000 0.046 0.000 0.833 237 D CB -0.056 40.772 40.800 0.046 0.000 0.961 237 D HN 0.458 nan 8.370 nan 0.000 0.470 238 L N 0.330 121.593 121.223 0.068 0.000 2.042 238 L HA -0.171 4.170 4.340 0.002 0.000 0.210 238 L C 2.521 179.405 176.870 0.024 0.000 1.076 238 L CA 0.851 55.742 54.840 0.085 0.000 0.749 238 L CB -0.390 41.722 42.059 0.088 0.000 0.893 238 L HN 0.072 nan 8.230 nan 0.000 0.432 239 L N -0.718 120.490 121.223 -0.024 0.000 2.093 239 L HA -0.146 4.195 4.340 0.002 0.000 0.208 239 L C 2.889 179.727 176.870 -0.053 0.000 1.085 239 L CA 1.010 55.807 54.840 -0.071 0.000 0.755 239 L CB -0.857 41.131 42.059 -0.118 0.000 0.904 239 L HN 0.242 nan 8.230 nan 0.000 0.435 240 A N 0.601 123.410 122.820 -0.018 0.000 1.902 240 A HA -0.173 4.148 4.320 0.002 0.000 0.217 240 A C 2.212 179.801 177.584 0.008 0.000 1.181 240 A CA 1.480 53.517 52.037 -0.000 0.000 0.623 240 A CB -0.565 18.446 19.000 0.018 0.000 0.818 240 A HN 0.331 nan 8.150 nan 0.000 0.443 241 I N -0.270 120.314 120.570 0.022 0.000 2.252 241 I HA -0.224 3.947 4.170 0.002 0.000 0.245 241 I C 2.465 178.583 176.117 0.001 0.000 1.102 241 I CA 1.328 62.644 61.300 0.028 0.000 1.385 241 I CB -0.371 37.664 38.000 0.060 0.000 1.064 241 I HN 0.369 nan 8.210 nan 0.000 0.414 242 N N 1.048 119.735 118.700 -0.022 0.000 2.043 242 N HA -0.159 4.582 4.740 0.002 0.000 0.193 242 N C 1.848 177.313 175.510 -0.074 0.000 1.037 242 N CA 1.564 54.580 53.050 -0.056 0.000 0.851 242 N CB -0.357 38.076 38.487 -0.089 0.000 1.027 242 N HN 0.085 nan 8.380 nan 0.000 0.422 243 V N 1.156 121.018 119.914 -0.087 0.000 2.287 243 V HA -0.217 3.904 4.120 0.002 0.000 0.248 243 V C 2.496 178.609 176.094 0.032 0.000 1.053 243 V CA 1.582 63.842 62.300 -0.066 0.000 1.027 243 V CB -0.714 31.097 31.823 -0.021 0.000 0.646 243 V HN 0.331 nan 8.190 nan 0.000 0.447 244 L N 1.274 122.513 121.223 0.028 0.000 1.990 244 L HA -0.131 4.210 4.340 0.002 0.000 0.213 244 L C 2.336 179.240 176.870 0.057 0.000 1.072 244 L CA 2.685 57.551 54.840 0.044 0.000 0.755 244 L CB -1.321 40.758 42.059 0.032 0.000 0.889 244 L HN 0.286 nan 8.230 nan 0.000 0.432 245 G N -0.585 108.239 108.800 0.040 0.000 2.422 245 G HA2 -0.224 3.737 3.960 0.002 0.000 0.218 245 G HA3 -0.224 3.737 3.960 0.002 0.000 0.218 245 G C 1.594 176.543 174.900 0.081 0.000 1.146 245 G CA 1.124 46.252 45.100 0.047 0.000 0.769 245 G HN 0.508 nan 8.290 nan 0.000 0.547 246 I N 1.019 121.642 120.570 0.089 0.000 2.142 246 I HA -0.185 3.986 4.170 0.002 0.000 0.240 246 I C 2.986 179.273 176.117 0.282 0.000 1.078 246 I CA 1.420 62.832 61.300 0.185 0.000 1.343 246 I CB -0.456 37.618 38.000 0.123 0.000 1.046 246 I HN 0.176 nan 8.210 nan 0.000 0.405 247 V N -1.324 118.723 119.914 0.223 0.000 2.515 247 V HA -0.242 3.879 4.120 0.002 0.000 0.250 247 V C 2.145 178.410 176.094 0.285 0.000 1.058 247 V CA 1.425 63.860 62.300 0.223 0.000 1.064 247 V CB -1.011 30.842 31.823 0.049 0.000 0.675 247 V HN 0.463 nan 8.190 nan 0.000 0.461 248 Q N 1.059 120.966 119.800 0.178 0.000 2.119 248 Q HA -0.177 4.164 4.340 0.002 0.000 0.201 248 Q C 2.501 178.534 176.000 0.054 0.000 0.972 248 Q CA 1.972 57.853 55.803 0.130 0.000 0.847 248 Q CB -0.302 28.489 28.738 0.089 0.000 0.903 248 Q HN 0.861 nan 8.270 nan 0.000 0.433 249 R N -0.475 120.046 120.500 0.035 0.000 2.189 249 R HA -0.135 4.206 4.340 0.002 0.000 0.223 249 R C 0.758 176.766 176.300 -0.486 0.000 1.092 249 R CA 1.286 57.304 56.100 -0.137 0.000 0.989 249 R CB -0.213 30.036 30.300 -0.084 0.000 0.876 249 R HN 0.242 nan 8.270 nan 0.000 0.457 250 Y N 0.561 120.706 120.300 -0.258 0.000 2.493 250 Y HA 0.169 4.720 4.550 0.003 0.000 0.275 250 Y C -0.028 175.696 175.900 -0.294 0.000 1.183 250 Y CA 0.144 58.050 58.100 -0.324 0.000 1.258 250 Y CB 0.202 38.718 38.460 0.093 0.000 1.108 250 Y HN 0.241 nan 8.280 nan 0.000 0.521 251 H N -3.986 115.192 119.070 0.181 0.000 3.278 251 H HA -0.175 4.382 4.556 0.002 0.000 0.208 251 H C -0.282 175.018 175.328 -0.047 0.000 1.117 251 H CA 0.128 56.188 56.048 0.021 0.000 1.150 251 H CB -2.313 27.410 29.762 -0.065 0.000 1.146 251 H HN 0.242 nan 8.280 nan 0.000 0.316 252 F N 1.988 122.009 119.950 0.118 0.000 2.410 252 F HA 0.275 4.802 4.527 0.001 0.000 0.334 252 F C 1.379 177.215 175.800 0.061 0.000 1.134 252 F CA 0.198 58.246 58.000 0.081 0.000 1.227 252 F CB 0.761 39.793 39.000 0.054 0.000 1.194 252 F HN -0.198 nan 8.300 nan 0.000 0.571 253 K N 2.177 122.720 120.400 0.238 0.000 2.234 253 K HA 0.492 4.813 4.320 0.002 0.000 0.277 253 K C -1.234 175.441 176.600 0.125 0.000 1.038 253 K CA -0.560 55.809 56.287 0.136 0.000 0.888 253 K CB 1.675 34.230 32.500 0.091 0.000 1.091 253 K HN 0.285 nan 8.250 nan 0.000 0.467 254 V N 5.581 125.538 119.914 0.071 0.000 2.384 254 V HA 0.203 4.324 4.120 0.002 0.000 0.287 254 V C -1.480 174.619 176.094 0.008 0.000 1.020 254 V CA -1.205 61.120 62.300 0.043 0.000 0.850 254 V CB 1.500 33.340 31.823 0.027 0.000 0.987 254 V HN 0.745 nan 8.190 nan 0.000 0.436 255 P HA 0.183 nan 4.420 nan 0.000 0.267 255 P C 1.076 178.411 177.300 0.059 0.000 1.289 255 P CA 0.337 63.467 63.100 0.049 0.000 0.866 255 P CB 0.888 32.622 31.700 0.056 0.000 1.309 256 A N 1.312 124.169 122.820 0.062 0.000 1.902 256 A HA -0.177 4.145 4.320 0.002 0.000 0.217 256 A C 2.139 179.766 177.584 0.072 0.000 1.181 256 A CA 1.616 53.690 52.037 0.062 0.000 0.623 256 A CB -0.829 18.204 19.000 0.055 0.000 0.818 256 A HN 0.203 nan 8.150 nan 0.000 0.443 257 E N -1.457 118.803 120.200 0.100 0.000 2.127 257 E HA 0.266 4.617 4.350 0.002 0.000 0.191 257 E C -0.275 176.390 176.600 0.107 0.000 0.964 257 E CA 0.336 56.818 56.400 0.136 0.000 0.832 257 E CB 0.253 30.097 29.700 0.240 0.000 0.790 257 E HN 0.536 nan 8.360 nan 0.000 0.465 258 I N 2.044 122.666 120.570 0.086 0.000 2.478 258 I HA 0.125 4.296 4.170 0.002 0.000 0.287 258 I C -0.642 175.490 176.117 0.024 0.000 1.042 258 I CA -0.780 60.528 61.300 0.013 0.000 1.067 258 I CB 1.866 39.822 38.000 -0.074 0.000 1.233 258 I HN -0.004 nan 8.210 nan 0.000 0.431 259 Q N 6.769 126.580 119.800 0.019 0.000 2.214 259 Q HA 0.821 5.162 4.340 0.002 0.000 0.251 259 Q C -1.267 174.744 176.000 0.019 0.000 0.936 259 Q CA -0.762 55.057 55.803 0.027 0.000 0.894 259 Q CB 2.721 31.480 28.738 0.035 0.000 1.252 259 Q HN 0.564 nan 8.270 nan 0.000 0.448 260 I N 2.348 122.932 120.570 0.023 0.000 2.569 260 I HA 0.488 4.659 4.170 0.002 0.000 0.290 260 I C -1.089 175.039 176.117 0.018 0.000 1.088 260 I CA -0.991 60.321 61.300 0.021 0.000 1.047 260 I CB 2.214 40.229 38.000 0.024 0.000 1.237 260 I HN 0.714 nan 8.210 nan 0.000 0.421 261 I N 4.479 125.059 120.570 0.016 0.000 2.498 261 I HA 0.741 4.913 4.170 0.002 0.000 0.290 261 I C 0.152 176.284 176.117 0.024 0.000 1.032 261 I CA 0.019 61.325 61.300 0.011 0.000 1.073 261 I CB 1.615 39.619 38.000 0.006 0.000 1.251 261 I HN 0.660 nan 8.210 nan 0.000 0.426 262 G N 5.091 113.905 108.800 0.025 0.000 2.736 262 G HA2 0.446 4.407 3.960 0.002 0.000 0.229 262 G HA3 0.446 4.407 3.960 0.002 0.000 0.229 262 G C -1.945 173.027 174.900 0.121 0.000 1.380 262 G CA -0.298 44.833 45.100 0.052 0.000 1.040 262 G HN 0.560 nan 8.290 nan 0.000 0.568 263 Y N -1.545 118.716 120.300 -0.065 0.000 2.521 263 Y HA 0.415 4.966 4.550 0.002 0.000 0.332 263 Y C -0.244 175.573 175.900 -0.138 0.000 1.121 263 Y CA -0.156 57.889 58.100 -0.091 0.000 1.037 263 Y CB 2.213 40.626 38.460 -0.079 0.000 1.330 263 Y HN 0.651 nan 8.280 nan 0.000 0.452 264 D N 1.164 121.438 120.400 -0.211 0.000 1.611 264 D HA -0.214 4.427 4.640 0.002 0.000 0.244 264 D C -0.174 176.074 176.300 -0.088 0.000 0.894 264 D CA 1.202 55.090 54.000 -0.186 0.000 1.202 264 D CB -0.985 39.689 40.800 -0.209 0.000 1.451 264 D HN 0.549 nan 8.370 nan 0.000 0.753 265 N N 0.688 119.338 118.700 -0.083 0.000 2.780 265 N HA -0.180 4.561 4.740 0.002 0.000 0.247 265 N C -0.140 175.363 175.510 -0.011 0.000 1.076 265 N CA 1.023 54.045 53.050 -0.047 0.000 0.688 265 N CB -1.767 36.682 38.487 -0.063 0.000 0.957 265 N HN 0.728 nan 8.380 nan 0.000 0.551 266 I N -3.050 117.510 120.570 -0.016 0.000 2.779 266 I HA 0.306 4.477 4.170 0.002 0.000 0.285 266 I C -1.102 174.982 176.117 -0.055 0.000 1.134 266 I CA -1.581 59.678 61.300 -0.068 0.000 1.398 266 I CB 0.596 38.496 38.000 -0.166 0.000 1.404 266 I HN -0.139 nan 8.210 nan 0.000 0.587 267 P HA -0.124 nan 4.420 nan 0.000 0.219 267 P C 1.320 178.729 177.300 0.181 0.000 1.146 267 P CA 1.370 64.484 63.100 0.023 0.000 0.808 267 P CB -0.070 31.638 31.700 0.014 0.000 0.779 268 F N 0.629 120.591 119.950 0.019 0.000 2.202 268 F HA -0.156 4.372 4.527 0.001 0.000 0.301 268 F C 2.389 178.198 175.800 0.015 0.000 1.082 268 F CA 1.285 59.296 58.000 0.018 0.000 1.313 268 F CB -2.010 37.002 39.000 0.022 0.000 1.024 268 F HN 0.056 nan 8.300 nan 0.000 0.495 269 S N -0.336 115.483 115.700 0.199 0.000 2.442 269 S HA -0.185 4.286 4.470 0.002 0.000 0.236 269 S C 1.500 176.149 174.600 0.080 0.000 1.007 269 S CA 1.301 59.566 58.200 0.109 0.000 0.965 269 S CB -0.596 62.636 63.200 0.054 0.000 0.773 269 S HN 0.556 nan 8.310 nan 0.000 0.504 270 E N 0.107 120.356 120.200 0.082 0.000 2.479 270 E HA 0.259 4.610 4.350 0.002 0.000 0.193 270 E C 1.460 178.096 176.600 0.060 0.000 1.049 270 E CA 0.103 56.537 56.400 0.057 0.000 0.870 270 E CB -0.045 29.679 29.700 0.039 0.000 0.944 270 E HN 0.622 nan 8.360 nan 0.000 0.492 271 M N 0.528 120.178 119.600 0.082 0.000 2.510 271 M HA 0.026 4.507 4.480 0.002 0.000 0.256 271 M C 1.053 177.385 176.300 0.053 0.000 1.132 271 M CA 0.448 55.782 55.300 0.057 0.000 1.105 271 M CB 0.284 32.916 32.600 0.053 0.000 1.375 271 M HN -0.020 nan 8.290 nan 0.000 0.477 272 T N -1.587 113.010 114.554 0.073 0.000 2.849 272 T HA 0.187 4.538 4.350 0.002 0.000 0.284 272 T C -0.971 173.828 174.700 0.164 0.000 1.004 272 T CA -0.444 61.710 62.100 0.091 0.000 1.021 272 T CB 1.222 70.133 68.868 0.071 0.000 1.013 272 T HN 0.166 nan 8.240 nan 0.000 0.527 273 Y N 3.363 123.682 120.300 0.032 0.000 2.345 273 Y HA 0.479 5.030 4.550 0.002 0.000 0.331 273 Y C -2.457 173.487 175.900 0.073 0.000 0.959 273 Y CA -2.833 55.300 58.100 0.055 0.000 1.204 273 Y CB 1.106 39.593 38.460 0.045 0.000 1.135 273 Y HN 0.579 nan 8.280 nan 0.000 0.477 274 P HA 0.145 nan 4.420 nan 0.000 0.274 274 P C -1.132 176.206 177.300 0.063 0.000 1.246 274 P CA -0.307 62.742 63.100 -0.085 0.000 0.795 274 P CB 1.218 32.859 31.700 -0.098 0.000 1.006 275 Q N 0.070 119.937 119.800 0.112 0.000 2.394 275 Q HA 0.271 4.612 4.340 0.002 0.000 0.248 275 Q C -0.008 176.021 176.000 0.048 0.000 0.992 275 Q CA -0.429 55.421 55.803 0.079 0.000 0.888 275 Q CB 0.456 29.237 28.738 0.072 0.000 1.257 275 Q HN 0.350 nan 8.270 nan 0.000 0.462 276 I N 2.408 123.001 120.570 0.038 0.000 2.337 276 I HA 0.063 4.234 4.170 0.002 0.000 0.291 276 I C 0.359 176.477 176.117 0.001 0.000 1.046 276 I CA 0.028 61.342 61.300 0.024 0.000 1.324 276 I CB 0.639 38.657 38.000 0.031 0.000 1.409 276 I HN 0.565 nan 8.210 nan 0.000 0.494 277 T N 5.643 120.193 114.554 -0.006 0.000 2.902 277 T HA 0.222 4.573 4.350 0.002 0.000 0.301 277 T C 0.489 175.147 174.700 -0.069 0.000 1.012 277 T CA 0.533 62.606 62.100 -0.045 0.000 1.151 277 T CB 0.589 69.436 68.868 -0.035 0.000 0.946 277 T HN 0.784 nan 8.240 nan 0.000 0.542 278 T N 2.189 116.671 114.554 -0.120 0.000 2.731 278 T HA 0.585 4.936 4.350 0.002 0.000 0.300 278 T C -1.770 172.786 174.700 -0.240 0.000 1.283 278 T CA -0.813 61.203 62.100 -0.140 0.000 1.005 278 T CB 0.899 69.707 68.868 -0.100 0.000 1.420 278 T HN 0.316 nan 8.240 nan 0.000 0.503 279 I N 3.139 123.476 120.570 -0.388 0.000 2.382 279 I HA 0.346 4.517 4.170 0.002 0.000 0.286 279 I C -0.262 175.556 176.117 -0.499 0.000 1.002 279 I CA -0.629 60.352 61.300 -0.532 0.000 1.135 279 I CB 0.995 38.430 38.000 -0.943 0.000 1.288 279 I HN 0.757 nan 8.210 nan 0.000 0.448 280 D N 5.145 125.377 120.400 -0.280 0.000 2.343 280 D HA 0.134 4.775 4.640 0.002 0.000 0.255 280 D C 0.651 176.877 176.300 -0.123 0.000 1.187 280 D CA 0.204 54.108 54.000 -0.160 0.000 0.875 280 D CB 1.041 41.789 40.800 -0.087 0.000 1.136 280 D HN 0.444 nan 8.370 nan 0.000 0.469 281 Q N 1.717 121.494 119.800 -0.038 0.000 2.282 281 Q HA 0.084 4.425 4.340 0.002 0.000 0.206 281 Q C -0.291 175.800 176.000 0.151 0.000 0.878 281 Q CA -0.067 55.782 55.803 0.076 0.000 0.944 281 Q CB 0.444 29.301 28.738 0.198 0.000 1.100 281 Q HN 0.603 nan 8.270 nan 0.000 0.509 282 S N 0.368 116.141 115.700 0.123 0.000 3.608 282 S HA -0.265 4.206 4.470 0.002 0.000 0.382 282 S C 1.043 175.743 174.600 0.167 0.000 0.945 282 S CA 0.280 58.568 58.200 0.145 0.000 1.256 282 S CB -1.513 61.785 63.200 0.163 0.000 0.913 282 S HN 0.641 nan 8.310 nan 0.000 0.518 283 A N 0.715 123.630 122.820 0.157 0.000 1.892 283 A HA -0.180 4.141 4.320 0.002 0.000 0.218 283 A C 1.524 179.103 177.584 -0.008 0.000 1.188 283 A CA 2.209 54.248 52.037 0.004 0.000 0.631 283 A CB -0.716 18.217 19.000 -0.112 0.000 0.822 283 A HN 0.915 nan 8.150 nan 0.000 0.447 284 Y N -0.739 119.545 120.300 -0.026 0.000 2.242 284 Y HA -0.208 4.343 4.550 0.002 0.000 0.291 284 Y C 2.406 178.328 175.900 0.036 0.000 1.137 284 Y CA 2.323 60.414 58.100 -0.015 0.000 1.181 284 Y CB -0.390 38.072 38.460 0.004 0.000 0.989 284 Y HN 0.568 nan 8.280 nan 0.000 0.527 285 H N -0.198 118.915 119.070 0.071 0.000 2.428 285 H HA -0.070 4.487 4.556 0.002 0.000 0.296 285 H C 2.094 177.388 175.328 -0.058 0.000 1.062 285 H CA 1.632 57.684 56.048 0.008 0.000 1.350 285 H CB -0.323 29.477 29.762 0.064 0.000 1.403 285 H HN 0.413 nan 8.280 nan 0.000 0.533 286 L N -0.679 120.491 121.223 -0.089 0.000 2.012 286 L HA -0.140 4.201 4.340 0.002 0.000 0.210 286 L C 2.641 179.400 176.870 -0.185 0.000 1.073 286 L CA 1.458 56.218 54.840 -0.133 0.000 0.748 286 L CB -0.762 41.269 42.059 -0.046 0.000 0.891 286 L HN 0.515 nan 8.230 nan 0.000 0.431 287 G N -1.074 107.596 108.800 -0.216 0.000 2.422 287 G HA2 -0.239 3.722 3.960 0.002 0.000 0.218 287 G HA3 -0.239 3.722 3.960 0.002 0.000 0.218 287 G C 1.396 176.131 174.900 -0.276 0.000 1.146 287 G CA 0.563 45.519 45.100 -0.240 0.000 0.769 287 G HN 0.413 nan 8.290 nan 0.000 0.547 288 E N 0.002 120.001 120.200 -0.334 0.000 2.028 288 E HA -0.049 4.302 4.350 0.002 0.000 0.191 288 E C 2.557 179.003 176.600 -0.256 0.000 0.988 288 E CA 0.631 56.857 56.400 -0.291 0.000 0.799 288 E CB -0.152 29.420 29.700 -0.214 0.000 0.755 288 E HN 0.456 nan 8.360 nan 0.000 0.447 289 I N 1.197 121.573 120.570 -0.323 0.000 2.286 289 I HA -0.271 3.900 4.170 0.002 0.000 0.248 289 I C 2.576 178.573 176.117 -0.199 0.000 1.115 289 I CA 0.879 62.014 61.300 -0.276 0.000 1.392 289 I CB -0.356 37.447 38.000 -0.328 0.000 1.065 289 I HN 0.081 nan 8.210 nan 0.000 0.418 290 A N 0.210 122.920 122.820 -0.183 0.000 1.877 290 A HA -0.189 4.132 4.320 0.002 0.000 0.216 290 A C 2.501 179.985 177.584 -0.166 0.000 1.186 290 A CA 1.932 53.884 52.037 -0.141 0.000 0.620 290 A CB -1.038 17.900 19.000 -0.104 0.000 0.822 290 A HN 0.288 nan 8.150 nan 0.000 0.443 291 V N -0.252 119.544 119.914 -0.197 0.000 2.667 291 V HA -0.124 3.997 4.120 0.002 0.000 0.252 291 V C 2.418 178.354 176.094 -0.264 0.000 1.065 291 V CA 2.585 64.743 62.300 -0.236 0.000 1.083 291 V CB -0.362 31.311 31.823 -0.249 0.000 0.692 291 V HN 0.535 nan 8.190 nan 0.000 0.468 292 S N -0.410 115.151 115.700 -0.232 0.000 2.371 292 S HA -0.199 4.272 4.470 0.002 0.000 0.224 292 S C 1.823 176.315 174.600 -0.181 0.000 1.029 292 S CA 1.566 59.637 58.200 -0.215 0.000 0.978 292 S CB -0.281 62.818 63.200 -0.170 0.000 0.833 292 S HN 0.709 nan 8.310 nan 0.000 0.466 293 Q N 0.101 119.803 119.800 -0.164 0.000 2.181 293 Q HA -0.063 4.278 4.340 0.002 0.000 0.205 293 Q C 1.935 177.835 176.000 -0.166 0.000 0.980 293 Q CA 0.894 56.609 55.803 -0.147 0.000 0.862 293 Q CB -0.206 28.451 28.738 -0.135 0.000 0.905 293 Q HN 0.305 nan 8.270 nan 0.000 0.429 294 L N -0.261 120.846 121.223 -0.192 0.000 2.313 294 L HA 0.079 4.420 4.340 0.002 0.000 0.214 294 L C 0.519 177.261 176.870 -0.213 0.000 1.119 294 L CA 1.123 55.840 54.840 -0.205 0.000 0.809 294 L CB 0.202 42.130 42.059 -0.217 0.000 0.933 294 L HN 0.019 nan 8.230 nan 0.000 0.449 311 L N 1.522 122.739 121.223 -0.009 0.000 2.380 311 L HA 0.577 4.918 4.340 0.002 0.000 0.273 311 L C 0.634 177.474 176.870 -0.050 0.000 1.138 311 L CA 0.075 54.890 54.840 -0.042 0.000 0.832 311 L CB 1.279 43.312 42.059 -0.043 0.000 1.124 311 L HN 0.885 nan 8.230 nan 0.000 0.454 312 T N -0.199 114.308 114.554 -0.078 0.000 2.879 312 T HA 0.502 4.853 4.350 0.002 0.000 0.290 312 T C -0.368 174.259 174.700 -0.122 0.000 0.993 312 T CA -0.786 61.272 62.100 -0.070 0.000 0.975 312 T CB 1.490 70.331 68.868 -0.045 0.000 0.981 312 T HN 0.147 nan 8.240 nan 0.000 0.439 313 V N 4.540 124.376 119.914 -0.130 0.000 2.585 313 V HA 0.237 4.358 4.120 0.002 0.000 0.296 313 V C 0.555 176.514 176.094 -0.224 0.000 1.035 313 V CA -0.209 61.947 62.300 -0.240 0.000 1.084 313 V CB 0.174 31.780 31.823 -0.362 0.000 0.953 313 V HN 0.783 nan 8.190 nan 0.000 0.483 314 K N 4.270 124.526 120.400 -0.240 0.000 2.357 314 K HA 0.316 4.637 4.320 0.002 0.000 0.251 314 K C -0.390 176.104 176.600 -0.177 0.000 1.069 314 K CA -0.446 55.752 56.287 -0.149 0.000 0.994 314 K CB 0.395 32.834 32.500 -0.102 0.000 1.411 314 K HN 0.707 nan 8.250 nan 0.000 0.450 315 H N 1.937 120.980 119.070 -0.044 0.000 3.026 315 H HA 0.133 4.690 4.556 0.002 0.000 0.289 315 H C 0.527 175.824 175.328 -0.052 0.000 1.022 315 H CA 0.749 56.776 56.048 -0.036 0.000 1.477 315 H CB 0.592 30.337 29.762 -0.029 0.000 1.510 315 H HN 0.300 nan 8.280 nan 0.000 0.535 316 R N 1.432 121.963 120.500 0.051 0.000 3.212 316 R HA 0.322 4.663 4.340 0.002 0.000 0.240 316 R C 1.502 177.842 176.300 0.066 0.000 1.470 316 R CA -0.588 55.507 56.100 -0.008 0.000 1.041 316 R CB 0.440 30.728 30.300 -0.019 0.000 1.494 316 R HN 0.641 nan 8.270 nan 0.000 0.502 317 G N 0.100 108.956 108.800 0.094 0.000 2.471 317 G HA2 -0.228 3.733 3.960 0.002 0.000 0.219 317 G HA3 -0.228 3.733 3.960 0.002 0.000 0.219 317 G C 1.168 176.129 174.900 0.102 0.000 1.125 317 G CA 1.072 46.282 45.100 0.184 0.000 0.775 317 G HN 0.521 nan 8.290 nan 0.000 0.548 318 S N -0.114 115.625 115.700 0.064 0.000 2.603 318 S HA 0.141 4.612 4.470 0.002 0.000 0.220 318 S C 0.927 175.556 174.600 0.048 0.000 0.967 318 S CA 0.672 58.897 58.200 0.041 0.000 0.920 318 S CB -0.231 62.986 63.200 0.028 0.000 0.773 318 S HN 0.391 nan 8.310 nan 0.000 0.529 319 T N -0.634 113.961 114.554 0.067 0.000 2.908 319 T HA 0.640 4.991 4.350 0.002 0.000 0.290 319 T C -0.310 174.442 174.700 0.086 0.000 1.034 319 T CA -1.131 61.011 62.100 0.071 0.000 1.010 319 T CB 1.867 70.782 68.868 0.077 0.000 1.068 319 T HN 0.181 nan 8.240 nan 0.000 0.481 324 H N 1.747 120.568 119.070 -0.414 0.000 2.646 324 H HA 0.498 5.055 4.556 0.002 0.000 0.325 324 H C 0.816 175.868 175.328 -0.461 0.000 1.075 324 H CA 0.674 56.472 56.048 -0.417 0.000 1.421 324 H CB 0.480 30.110 29.762 -0.219 0.000 1.461 324 H HN 0.683 nan 8.280 nan 0.000 0.525 325 H N 3.814 122.536 119.070 -0.581 0.000 2.311 325 H HA 0.107 4.664 4.556 0.002 0.000 0.289 325 H C 0.500 175.524 175.328 -0.508 0.000 1.022 325 H CA 0.708 56.515 56.048 -0.402 0.000 1.416 325 H CB 0.131 29.808 29.762 -0.141 0.000 1.480 325 H HN 0.808 nan 8.280 nan 0.000 0.609 326 H N -1.360 117.490 119.070 -0.366 0.000 2.943 326 H HA 0.278 4.835 4.556 0.002 0.000 0.323 326 H C -0.314 174.941 175.328 -0.121 0.000 1.296 326 H CA -0.560 55.392 56.048 -0.161 0.000 1.155 326 H CB 1.273 31.115 29.762 0.134 0.000 1.882 326 H HN 0.098 nan 8.280 nan 0.000 0.553 327 H N -1.288 117.917 119.070 0.225 0.000 2.551 327 H HA 0.157 4.714 4.556 0.002 0.000 0.271 327 H C -0.080 175.253 175.328 0.009 0.000 0.984 327 H CA 0.026 56.134 56.048 0.100 0.000 1.164 327 H CB 0.077 29.876 29.762 0.062 0.000 1.437 327 H HN 0.530 nan 8.280 nan 0.000 0.550 328 H N 0.000 119.286 119.070 0.360 0.000 2.539 328 H HA 0.000 4.557 4.556 0.002 0.000 0.296 328 H CA 0.000 56.200 56.048 0.253 0.000 1.023 328 H CB 0.000 29.971 29.762 0.349 0.000 1.292 328 H HN 0.000 nan 8.280 nan 0.000 0.496