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 1ft0_1_A DATA FIRST_RESID 66 DATA SEQUENCE MVPNVVVTGL TLVCSSAPGP LELDLTXXXX XXXXXSFVLK EGVEYRIAIS DATA SEQUENCE FRVNREIVSG MKYIQHTYRK GVKIDKTDYM VGSYGPRAEE YEFLTPVEEA DATA SEQUENCE PKGMLARGSY SIKSRFTDDD KTDHLSWEWN LTIKKDWK 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 66 M HA 0.000 nan 4.480 nan 0.000 0.227 66 M C 0.000 176.311 176.300 0.018 0.000 1.140 66 M CA 0.000 55.310 55.300 0.016 0.000 0.988 66 M CB 0.000 32.606 32.600 0.011 0.000 1.302 67 V N 1.739 121.663 119.914 0.017 0.000 2.439 67 V HA 0.709 4.829 4.120 -0.000 0.000 0.282 67 V C -2.502 173.610 176.094 0.030 0.000 1.039 67 V CA -1.269 61.041 62.300 0.018 0.000 0.913 67 V CB 0.411 32.238 31.823 0.007 0.000 0.983 67 V HN 0.106 nan 8.190 nan 0.000 0.460 68 P HA 0.233 nan 4.420 nan 0.000 0.271 68 P C 0.509 177.845 177.300 0.060 0.000 1.233 68 P CA -0.045 63.092 63.100 0.061 0.000 0.789 68 P CB 0.509 32.258 31.700 0.081 0.000 0.951 69 N N 0.070 118.818 118.700 0.080 0.000 2.171 69 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 69 N C -0.267 175.282 175.510 0.066 0.000 1.021 69 N CA 0.957 54.053 53.050 0.077 0.000 0.854 69 N CB -0.009 38.536 38.487 0.097 0.000 0.994 69 N HN 0.093 nan 8.380 nan 0.000 0.426 70 V N 1.205 121.147 119.914 0.046 0.000 2.384 70 V HA 0.449 4.569 4.120 -0.000 0.000 0.287 70 V C -0.756 175.335 176.094 -0.005 0.000 1.020 70 V CA -0.799 61.475 62.300 -0.043 0.000 0.850 70 V CB 1.665 33.214 31.823 -0.458 0.000 0.987 70 V HN -0.123 nan 8.190 nan 0.000 0.436 71 V N 5.675 125.590 119.914 0.003 0.000 2.443 71 V HA 0.366 4.486 4.120 -0.000 0.000 0.293 71 V C -0.164 175.883 176.094 -0.079 0.000 1.021 71 V CA -0.675 61.612 62.300 -0.022 0.000 0.848 71 V CB 2.165 33.971 31.823 -0.027 0.000 0.998 71 V HN 0.611 nan 8.190 nan 0.000 0.424 72 V N 4.946 124.764 119.914 -0.160 0.000 2.427 72 V HA 0.160 4.280 4.120 -0.000 0.000 0.268 72 V C 1.502 177.421 176.094 -0.293 0.000 1.046 72 V CA 0.668 62.769 62.300 -0.332 0.000 0.970 72 V CB 1.025 32.559 31.823 -0.481 0.000 1.001 72 V HN 1.086 nan 8.190 nan 0.000 0.476 73 T N 1.478 115.875 114.554 -0.261 0.000 2.976 73 T HA 0.385 4.735 4.350 -0.000 0.000 0.257 73 T C 0.796 175.329 174.700 -0.278 0.000 1.051 73 T CA 0.586 62.548 62.100 -0.230 0.000 1.141 73 T CB 0.400 69.160 68.868 -0.180 0.000 0.881 73 T HN 0.992 nan 8.240 nan 0.000 0.461 74 G N 0.161 108.764 108.800 -0.329 0.000 2.559 74 G HA2 0.559 4.519 3.960 -0.000 0.000 0.291 74 G HA3 0.559 4.519 3.960 -0.000 0.000 0.291 74 G C -2.442 172.249 174.900 -0.348 0.000 1.424 74 G CA -0.941 43.958 45.100 -0.336 0.000 0.786 74 G HN 0.481 nan 8.290 nan 0.000 0.485 75 L N 0.098 121.144 121.223 -0.295 0.000 2.385 75 L HA 0.864 5.204 4.340 -0.000 0.000 0.273 75 L C -0.662 176.102 176.870 -0.177 0.000 0.990 75 L CA -0.352 54.352 54.840 -0.227 0.000 0.821 75 L CB 2.386 44.303 42.059 -0.236 0.000 1.279 75 L HN 0.621 nan 8.230 nan 0.000 0.412 76 T N 5.103 119.551 114.554 -0.177 0.000 2.893 76 T HA 0.510 4.860 4.350 -0.000 0.000 0.293 76 T C -0.765 173.826 174.700 -0.181 0.000 1.027 76 T CA -0.440 61.540 62.100 -0.201 0.000 0.988 76 T CB 1.664 70.440 68.868 -0.153 0.000 1.043 76 T HN 0.400 nan 8.240 nan 0.000 0.461 77 L N 3.056 124.131 121.223 -0.246 0.000 2.264 77 L HA 0.448 4.788 4.340 -0.000 0.000 0.287 77 L C -0.241 176.601 176.870 -0.046 0.000 1.039 77 L CA -0.954 53.842 54.840 -0.072 0.000 0.829 77 L CB 1.105 43.076 42.059 -0.147 0.000 1.211 77 L HN 0.364 nan 8.230 nan 0.000 0.427 78 V N 2.666 122.586 119.914 0.009 0.000 2.415 78 V HA 0.058 4.178 4.120 -0.000 0.000 0.267 78 V C 0.164 176.293 176.094 0.058 0.000 1.042 78 V CA -0.117 62.178 62.300 -0.008 0.000 1.000 78 V CB 0.948 32.752 31.823 -0.031 0.000 1.015 78 V HN 0.874 nan 8.190 nan 0.000 0.478 79 C N 5.132 124.448 119.300 0.026 0.000 2.679 79 C HA 0.378 4.838 4.460 -0.000 0.000 0.354 79 C C 1.577 176.564 174.990 -0.005 0.000 1.067 79 C CA -0.021 59.038 59.018 0.069 0.000 1.317 79 C CB 0.770 28.584 27.740 0.124 0.000 1.843 79 C HN 1.003 nan 8.230 nan 0.000 0.459 80 S N 2.816 118.519 115.700 0.006 0.000 2.419 80 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 80 S C 1.639 176.203 174.600 -0.061 0.000 1.016 80 S CA 1.697 59.879 58.200 -0.031 0.000 0.974 80 S CB -0.136 63.059 63.200 -0.009 0.000 0.786 80 S HN 0.807 nan 8.310 nan 0.000 0.492 81 S N 2.211 117.902 115.700 -0.015 0.000 2.395 81 S HA 0.345 4.815 4.470 -0.000 0.000 0.225 81 S C 1.204 175.549 174.600 -0.425 0.000 1.027 81 S CA 0.417 58.595 58.200 -0.038 0.000 0.965 81 S CB -0.602 62.748 63.200 0.250 0.000 0.812 81 S HN 0.796 nan 8.310 nan 0.000 0.482 82 A N 3.374 125.841 122.820 -0.589 0.000 2.580 82 A HA 0.128 4.448 4.320 -0.000 0.000 0.244 82 A C -0.670 176.451 177.584 -0.772 0.000 1.045 82 A CA -0.659 50.680 52.037 -1.164 0.000 0.761 82 A CB -0.029 18.651 19.000 -0.533 0.000 0.962 82 A HN 0.283 nan 8.150 nan 0.000 0.512 83 P HA 0.071 nan 4.420 nan 0.000 0.231 83 P C 0.690 177.826 177.300 -0.274 0.000 1.168 83 P CA 1.447 64.270 63.100 -0.461 0.000 0.779 83 P CB 0.333 31.776 31.700 -0.429 0.000 0.844 84 G N 0.604 109.249 108.800 -0.258 0.000 2.798 84 G HA2 0.549 4.509 3.960 -0.000 0.000 0.286 84 G HA3 0.549 4.509 3.960 -0.000 0.000 0.286 84 G C -3.018 171.807 174.900 -0.126 0.000 1.389 84 G CA -1.283 43.733 45.100 -0.141 0.000 0.894 84 G HN -0.161 nan 8.290 nan 0.000 0.488 85 P HA 0.288 nan 4.420 nan 0.000 0.269 85 P C -0.681 176.563 177.300 -0.094 0.000 1.215 85 P CA -0.093 62.957 63.100 -0.084 0.000 0.780 85 P CB 1.388 33.060 31.700 -0.047 0.000 0.898 86 L N 1.618 122.720 121.223 -0.202 0.000 2.625 86 L HA 0.305 4.645 4.340 -0.000 0.000 0.255 86 L C 0.213 176.735 176.870 -0.580 0.000 1.493 86 L CA -0.022 54.515 54.840 -0.505 0.000 0.796 86 L CB 0.443 42.158 42.059 -0.574 0.000 1.064 86 L HN 0.296 nan 8.230 nan 0.000 0.516 87 E N 1.790 121.910 120.200 -0.133 0.000 2.199 87 E HA 0.477 4.827 4.350 -0.000 0.000 0.269 87 E C -0.967 175.803 176.600 0.283 0.000 0.899 87 E CA -0.715 55.688 56.400 0.006 0.000 0.772 87 E CB 3.383 33.062 29.700 -0.035 0.000 1.155 87 E HN 0.182 nan 8.360 nan 0.000 0.408 88 L N 3.272 124.619 121.223 0.207 0.000 2.324 88 L HA 0.258 4.598 4.340 -0.000 0.000 0.274 88 L C -0.646 176.174 176.870 -0.083 0.000 1.012 88 L CA -0.611 54.290 54.840 0.103 0.000 0.859 88 L CB 0.866 42.953 42.059 0.047 0.000 1.224 88 L HN 0.556 nan 8.230 nan 0.000 0.429 89 D N 4.671 125.028 120.400 -0.071 0.000 2.371 89 D HA 0.093 4.733 4.640 -0.000 0.000 0.256 89 D C 0.595 176.798 176.300 -0.162 0.000 1.193 89 D CA 0.072 54.002 54.000 -0.116 0.000 0.881 89 D CB 1.418 42.173 40.800 -0.075 0.000 1.143 89 D HN 0.564 nan 8.370 nan 0.000 0.473 90 L N 3.117 124.198 121.223 -0.238 0.000 2.693 90 L HA 0.065 4.405 4.340 -0.000 0.000 0.235 90 L C 1.423 178.185 176.870 -0.180 0.000 1.127 90 L CA -0.123 54.551 54.840 -0.277 0.000 0.914 90 L CB 0.205 41.949 42.059 -0.525 0.000 1.193 90 L HN 0.407 nan 8.230 nan 0.000 0.502 102 F N 1.575 121.662 119.950 0.228 0.000 2.426 102 F HA 0.553 5.080 4.527 0.000 0.000 0.348 102 F C 0.082 175.977 175.800 0.158 0.000 1.124 102 F CA -1.078 57.041 58.000 0.198 0.000 1.008 102 F CB 1.335 40.485 39.000 0.249 0.000 1.139 102 F HN 0.244 nan 8.300 nan 0.000 0.452 103 V N 5.595 125.724 119.914 0.358 0.000 2.432 103 V HA 0.370 4.490 4.120 -0.000 0.000 0.275 103 V C -0.584 175.635 176.094 0.208 0.000 1.043 103 V CA -0.465 61.969 62.300 0.225 0.000 0.925 103 V CB 1.360 33.303 31.823 0.201 0.000 0.985 103 V HN 0.453 nan 8.190 nan 0.000 0.466 104 L N 5.450 126.692 121.223 0.031 0.000 2.385 104 L HA 0.486 4.826 4.340 -0.000 0.000 0.273 104 L C -0.111 176.494 176.870 -0.442 0.000 0.990 104 L CA -0.414 54.342 54.840 -0.140 0.000 0.821 104 L CB 1.814 43.763 42.059 -0.184 0.000 1.279 104 L HN 0.607 nan 8.230 nan 0.000 0.412 105 K N 4.307 124.073 120.400 -1.058 0.000 2.379 105 K HA 0.153 4.473 4.320 -0.000 0.000 0.284 105 K C -0.046 176.268 176.600 -0.477 0.000 1.044 105 K CA -0.309 55.402 56.287 -0.961 0.000 0.974 105 K CB 0.538 32.036 32.500 -1.671 0.000 0.962 105 K HN 0.753 nan 8.250 nan 0.000 0.474 106 E N 3.455 123.481 120.200 -0.289 0.000 2.534 106 E HA -0.075 4.275 4.350 -0.000 0.000 0.264 106 E C 0.662 177.198 176.600 -0.107 0.000 0.981 106 E CA 0.558 56.868 56.400 -0.150 0.000 0.948 106 E CB 0.194 29.839 29.700 -0.092 0.000 0.934 106 E HN 0.885 nan 8.360 nan 0.000 0.459 107 G N 2.039 110.814 108.800 -0.042 0.000 2.363 107 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.238 107 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.238 107 G C 0.491 175.417 174.900 0.044 0.000 1.062 107 G CA 0.195 45.297 45.100 0.004 0.000 0.629 107 G HN 1.370 nan 8.290 nan 0.000 0.514 108 V N -0.247 119.686 119.914 0.032 0.000 2.901 108 V HA 0.502 4.622 4.120 -0.000 0.000 0.307 108 V C 0.477 176.700 176.094 0.214 0.000 1.084 108 V CA -0.081 62.293 62.300 0.124 0.000 1.184 108 V CB 0.901 32.832 31.823 0.179 0.000 0.941 108 V HN 0.457 nan 8.190 nan 0.000 0.493 109 E N 3.650 123.977 120.200 0.212 0.000 2.343 109 E HA 0.586 4.936 4.350 -0.000 0.000 0.269 109 E C -0.979 175.825 176.600 0.340 0.000 1.047 109 E CA -0.209 56.326 56.400 0.225 0.000 0.874 109 E CB 1.522 31.291 29.700 0.115 0.000 1.033 109 E HN 0.924 nan 8.360 nan 0.000 0.409 110 Y N -1.313 119.013 120.300 0.044 0.000 2.702 110 Y HA 0.534 5.084 4.550 -0.000 0.000 0.336 110 Y C -1.402 174.506 175.900 0.013 0.000 1.203 110 Y CA -1.278 56.841 58.100 0.033 0.000 1.072 110 Y CB 0.987 39.480 38.460 0.056 0.000 1.327 110 Y HN 0.340 nan 8.280 nan 0.000 0.456 111 R N 1.565 122.032 120.500 -0.055 0.000 2.854 111 R HA 0.757 5.097 4.340 -0.000 0.000 0.271 111 R C -1.407 174.869 176.300 -0.040 0.000 0.994 111 R CA -1.153 54.841 56.100 -0.177 0.000 0.945 111 R CB 2.727 32.942 30.300 -0.142 0.000 1.194 111 R HN 0.762 nan 8.270 nan 0.000 0.476 112 I N 1.498 122.013 120.570 -0.092 0.000 2.336 112 I HA 0.386 4.556 4.170 -0.000 0.000 0.292 112 I C -0.194 175.838 176.117 -0.143 0.000 0.991 112 I CA -0.563 60.728 61.300 -0.015 0.000 1.227 112 I CB 1.856 39.918 38.000 0.103 0.000 1.366 112 I HN 0.571 nan 8.210 nan 0.000 0.466 113 A N 8.101 130.850 122.820 -0.119 0.000 2.273 113 A HA 0.680 5.000 4.320 -0.000 0.000 0.315 113 A C -0.587 176.936 177.584 -0.100 0.000 1.256 113 A CA -0.495 51.465 52.037 -0.129 0.000 0.851 113 A CB 0.487 19.422 19.000 -0.109 0.000 1.172 113 A HN 0.521 nan 8.150 nan 0.000 0.508 114 I N 2.449 122.991 120.570 -0.046 0.000 2.312 114 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 114 I C 0.363 176.503 176.117 0.039 0.000 1.008 114 I CA 0.045 61.315 61.300 -0.050 0.000 1.226 114 I CB 0.886 38.858 38.000 -0.045 0.000 1.371 114 I HN 0.466 nan 8.210 nan 0.000 0.468 115 S N 7.290 122.941 115.700 -0.081 0.000 2.508 115 S HA 0.792 5.262 4.470 -0.000 0.000 0.284 115 S C -0.457 174.098 174.600 -0.074 0.000 1.192 115 S CA -0.366 57.785 58.200 -0.082 0.000 1.070 115 S CB 0.969 64.079 63.200 -0.151 0.000 1.004 115 S HN 0.461 nan 8.310 nan 0.000 0.493 116 F N 0.193 119.993 119.950 -0.250 0.000 2.713 116 F HA 0.711 5.238 4.527 -0.000 0.000 0.311 116 F C -1.024 174.698 175.800 -0.130 0.000 1.141 116 F CA -1.382 56.450 58.000 -0.279 0.000 0.939 116 F CB 1.155 39.877 39.000 -0.462 0.000 1.325 116 F HN 0.311 nan 8.300 nan 0.000 0.453 117 R N 1.105 121.583 120.500 -0.037 0.000 2.686 117 R HA 0.766 5.106 4.340 -0.000 0.000 0.286 117 R C -1.884 174.488 176.300 0.121 0.000 0.969 117 R CA -1.301 54.760 56.100 -0.066 0.000 0.898 117 R CB 2.726 32.968 30.300 -0.096 0.000 1.183 117 R HN 0.599 nan 8.270 nan 0.000 0.456 118 V N 3.503 123.514 119.914 0.163 0.000 2.326 118 V HA 0.168 4.287 4.120 -0.000 0.000 0.281 118 V C 0.250 176.412 176.094 0.114 0.000 1.015 118 V CA -0.606 61.821 62.300 0.213 0.000 0.823 118 V CB 1.261 33.310 31.823 0.377 0.000 1.009 118 V HN 0.764 nan 8.190 nan 0.000 0.436 119 N N 3.131 121.875 118.700 0.073 0.000 2.387 119 N HA 0.129 4.869 4.740 -0.000 0.000 0.176 119 N C 1.477 177.015 175.510 0.047 0.000 1.022 119 N CA 0.708 53.781 53.050 0.039 0.000 0.883 119 N CB 0.766 39.266 38.487 0.022 0.000 1.019 119 N HN 0.546 nan 8.380 nan 0.000 0.435 120 R N 0.341 120.878 120.500 0.063 0.000 2.207 120 R HA 0.260 4.600 4.340 -0.000 0.000 0.180 120 R C 0.226 176.568 176.300 0.070 0.000 1.445 120 R CA 0.051 56.185 56.100 0.058 0.000 1.217 120 R CB 0.504 30.835 30.300 0.051 0.000 1.135 120 R HN 0.101 nan 8.270 nan 0.000 0.481 121 E N 0.972 121.220 120.200 0.080 0.000 2.280 121 E HA 0.255 4.605 4.350 -0.000 0.000 0.261 121 E C -0.330 176.332 176.600 0.104 0.000 1.088 121 E CA -0.695 55.754 56.400 0.082 0.000 0.915 121 E CB 1.197 30.943 29.700 0.076 0.000 1.141 121 E HN 0.023 nan 8.360 nan 0.000 0.433 122 I N 1.685 122.311 120.570 0.094 0.000 2.638 122 I HA 0.084 4.254 4.170 -0.000 0.000 0.286 122 I C 0.243 176.424 176.117 0.107 0.000 1.088 122 I CA -0.076 61.286 61.300 0.102 0.000 1.397 122 I CB 0.720 38.763 38.000 0.072 0.000 1.414 122 I HN 0.272 nan 8.210 nan 0.000 0.566 123 V N 1.993 121.982 119.914 0.125 0.000 2.709 123 V HA 0.740 4.860 4.120 -0.000 0.000 0.308 123 V C -0.295 175.860 176.094 0.101 0.000 1.062 123 V CA -0.434 61.940 62.300 0.122 0.000 0.901 123 V CB 1.780 33.689 31.823 0.143 0.000 1.003 123 V HN 0.718 nan 8.190 nan 0.000 0.425 124 S N 1.924 117.666 115.700 0.069 0.000 2.600 124 S HA 0.853 5.323 4.470 -0.000 0.000 0.300 124 S C 0.673 175.282 174.600 0.015 0.000 1.087 124 S CA 0.144 58.366 58.200 0.036 0.000 0.965 124 S CB 1.493 64.704 63.200 0.018 0.000 1.089 124 S HN 2.541 nan 8.310 nan 0.000 0.496 125 G N 2.325 111.119 108.800 -0.010 0.000 2.295 125 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.287 125 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.287 125 G C -0.015 174.834 174.900 -0.085 0.000 1.055 125 G CA -0.097 44.978 45.100 -0.041 0.000 0.922 125 G HN 0.497 nan 8.290 nan 0.000 0.503 126 M N -0.262 119.271 119.600 -0.111 0.000 2.238 126 M HA 0.274 4.754 4.480 -0.000 0.000 0.350 126 M C 0.569 176.644 176.300 -0.374 0.000 1.321 126 M CA 0.702 55.827 55.300 -0.292 0.000 1.097 126 M CB 1.137 33.517 32.600 -0.367 0.000 1.713 126 M HN 0.323 nan 8.290 nan 0.000 0.455 127 K N 2.932 123.056 120.400 -0.459 0.000 2.427 127 K HA 0.349 4.669 4.320 -0.000 0.000 0.252 127 K C -2.047 174.346 176.600 -0.345 0.000 0.931 127 K CA -0.608 55.477 56.287 -0.337 0.000 0.793 127 K CB 2.162 34.548 32.500 -0.191 0.000 1.211 127 K HN 0.539 nan 8.250 nan 0.000 0.426 128 Y N 4.895 125.012 120.300 -0.307 0.000 2.331 128 Y HA 0.497 5.047 4.550 -0.000 0.000 0.338 128 Y C -1.139 174.807 175.900 0.076 0.000 0.992 128 Y CA -1.078 56.987 58.100 -0.057 0.000 1.121 128 Y CB 0.751 39.306 38.460 0.158 0.000 1.184 128 Y HN 0.443 nan 8.280 nan 0.000 0.469 129 I N 6.080 126.368 120.570 -0.470 0.000 2.436 129 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 129 I C -0.874 174.776 176.117 -0.778 0.000 1.010 129 I CA -0.729 60.247 61.300 -0.540 0.000 1.098 129 I CB 2.069 39.843 38.000 -0.378 0.000 1.266 129 I HN 0.523 nan 8.210 nan 0.000 0.434 130 Q N 4.950 124.366 119.800 -0.641 0.000 2.337 130 Q HA 0.435 4.775 4.340 -0.000 0.000 0.270 130 Q C -1.514 174.304 176.000 -0.303 0.000 1.043 130 Q CA -0.773 54.774 55.803 -0.427 0.000 0.794 130 Q CB 1.600 30.249 28.738 -0.149 0.000 1.281 130 Q HN 0.542 nan 8.270 nan 0.000 0.446 131 H N 1.854 120.898 119.070 -0.043 0.000 2.505 131 H HA 0.373 4.929 4.556 -0.000 0.000 0.338 131 H C -0.866 174.497 175.328 0.059 0.000 1.057 131 H CA -0.390 55.657 56.048 -0.002 0.000 1.202 131 H CB 1.938 31.788 29.762 0.146 0.000 1.466 131 H HN 0.517 nan 8.280 nan 0.000 0.499 132 T N 4.446 119.041 114.554 0.069 0.000 2.795 132 T HA 0.416 4.766 4.350 -0.000 0.000 0.282 132 T C -0.503 174.182 174.700 -0.025 0.000 0.980 132 T CA -0.444 61.706 62.100 0.083 0.000 1.012 132 T CB 0.391 69.295 68.868 0.059 0.000 0.936 132 T HN 0.285 nan 8.240 nan 0.000 0.457 133 Y N 1.155 121.462 120.300 0.011 0.000 2.562 133 Y HA 0.670 5.220 4.550 -0.000 0.000 0.343 133 Y C 0.410 176.291 175.900 -0.032 0.000 1.025 133 Y CA -1.460 56.630 58.100 -0.016 0.000 1.082 133 Y CB 1.779 40.211 38.460 -0.046 0.000 1.264 133 Y HN 0.412 nan 8.280 nan 0.000 0.478 134 R N 2.062 122.599 120.500 0.061 0.000 2.500 134 R HA 0.309 4.649 4.340 -0.000 0.000 0.299 134 R C -0.767 175.490 176.300 -0.070 0.000 1.038 134 R CA -0.661 55.376 56.100 -0.106 0.000 0.903 134 R CB 0.521 30.699 30.300 -0.203 0.000 1.177 134 R HN 0.546 nan 8.270 nan 0.000 0.455 135 K N 2.342 122.693 120.400 -0.082 0.000 3.035 135 K HA -0.220 4.100 4.320 -0.000 0.000 0.262 135 K C 0.505 177.096 176.600 -0.015 0.000 1.024 135 K CA 1.311 57.564 56.287 -0.056 0.000 0.748 135 K CB -1.532 30.927 32.500 -0.069 0.000 1.247 135 K HN 1.175 nan 8.250 nan 0.000 0.482 136 G N -2.115 106.700 108.800 0.024 0.000 2.213 136 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.236 136 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.236 136 G C -0.014 174.972 174.900 0.144 0.000 0.991 136 G CA 0.110 45.244 45.100 0.058 0.000 0.629 136 G HN 0.614 nan 8.290 nan 0.000 0.517 137 V N 1.614 121.591 119.914 0.105 0.000 2.513 137 V HA 0.661 4.781 4.120 -0.000 0.000 0.299 137 V C 0.365 176.426 176.094 -0.055 0.000 1.035 137 V CA -0.971 61.359 62.300 0.052 0.000 0.889 137 V CB 1.254 33.070 31.823 -0.013 0.000 0.988 137 V HN 0.294 nan 8.190 nan 0.000 0.440 138 K N 6.672 126.907 120.400 -0.275 0.000 2.412 138 K HA 0.247 4.567 4.320 -0.000 0.000 0.281 138 K C 0.565 176.979 176.600 -0.311 0.000 1.027 138 K CA 0.326 56.220 56.287 -0.655 0.000 0.989 138 K CB 0.665 32.731 32.500 -0.724 0.000 0.935 138 K HN 0.790 nan 8.250 nan 0.000 0.475 139 I N -2.309 118.115 120.570 -0.244 0.000 4.240 139 I HA 0.319 4.489 4.170 -0.000 0.000 0.331 139 I C -0.529 175.538 176.117 -0.082 0.000 1.381 139 I CA -0.359 60.879 61.300 -0.104 0.000 1.136 139 I CB 0.690 38.685 38.000 -0.008 0.000 1.137 139 I HN 0.424 nan 8.210 nan 0.000 0.411 140 D N 1.502 121.826 120.400 -0.126 0.000 2.706 140 D HA 0.315 4.955 4.640 -0.000 0.000 0.229 140 D C -1.673 174.605 176.300 -0.036 0.000 1.145 140 D CA -0.380 53.580 54.000 -0.068 0.000 0.746 140 D CB 1.663 42.450 40.800 -0.022 0.000 2.093 140 D HN 0.151 nan 8.370 nan 0.000 0.473 141 K N 1.931 122.329 120.400 -0.003 0.000 2.426 141 K HA 0.713 5.033 4.320 -0.000 0.000 0.254 141 K C -1.096 175.473 176.600 -0.051 0.000 0.936 141 K CA -0.772 55.572 56.287 0.095 0.000 0.801 141 K CB 2.280 34.866 32.500 0.142 0.000 1.139 141 K HN 0.308 nan 8.250 nan 0.000 0.424 142 T N 1.569 116.036 114.554 -0.146 0.000 2.886 142 T HA 0.291 4.641 4.350 -0.000 0.000 0.292 142 T C -1.365 173.082 174.700 -0.421 0.000 1.012 142 T CA -0.760 61.163 62.100 -0.295 0.000 0.982 142 T CB 1.488 70.157 68.868 -0.332 0.000 1.018 142 T HN 0.362 nan 8.240 nan 0.000 0.451 143 D N 1.515 121.645 120.400 -0.449 0.000 2.408 143 D HA 0.490 5.130 4.640 -0.000 0.000 0.243 143 D C -1.166 174.915 176.300 -0.364 0.000 1.075 143 D CA -0.124 53.672 54.000 -0.341 0.000 0.832 143 D CB 0.902 41.585 40.800 -0.195 0.000 1.162 143 D HN 0.362 nan 8.370 nan 0.000 0.515 144 Y N 1.296 121.607 120.300 0.018 0.000 2.409 144 Y HA 0.425 4.975 4.550 -0.000 0.000 0.339 144 Y C 0.291 176.157 175.900 -0.056 0.000 1.033 144 Y CA -1.059 57.109 58.100 0.114 0.000 1.094 144 Y CB 1.346 40.058 38.460 0.419 0.000 1.210 144 Y HN 0.115 nan 8.280 nan 0.000 0.456 145 M N 3.443 123.116 119.600 0.122 0.000 2.077 145 M HA 0.165 4.645 4.480 -0.000 0.000 0.348 145 M C 0.501 176.701 176.300 -0.166 0.000 1.252 145 M CA -0.187 55.094 55.300 -0.032 0.000 1.096 145 M CB 1.000 33.613 32.600 0.023 0.000 1.568 145 M HN 0.690 nan 8.290 nan 0.000 0.456 146 V N 2.561 122.255 119.914 -0.366 0.000 2.379 146 V HA 0.333 4.453 4.120 -0.000 0.000 0.243 146 V C 1.333 177.440 176.094 0.023 0.000 1.035 146 V CA 1.409 63.438 62.300 -0.451 0.000 1.035 146 V CB -0.687 30.755 31.823 -0.635 0.000 0.673 146 V HN 1.055 nan 8.190 nan 0.000 0.457 147 G N -0.413 108.388 108.800 0.002 0.000 2.342 147 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.220 147 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.220 147 G C -0.609 174.326 174.900 0.058 0.000 1.243 147 G CA -0.157 44.960 45.100 0.028 0.000 1.083 147 G HN 0.341 nan 8.290 nan 0.000 0.500 148 S N -0.144 115.509 115.700 -0.079 0.000 2.519 148 S HA 0.787 5.257 4.470 -0.000 0.000 0.309 148 S C -1.402 173.083 174.600 -0.191 0.000 1.100 148 S CA -0.350 57.835 58.200 -0.026 0.000 1.059 148 S CB 1.301 64.472 63.200 -0.049 0.000 1.008 148 S HN 0.580 nan 8.310 nan 0.000 0.478 149 Y N 0.410 120.678 120.300 -0.053 0.000 2.536 149 Y HA 0.711 5.261 4.550 -0.000 0.000 0.347 149 Y C 0.705 176.614 175.900 0.016 0.000 1.000 149 Y CA -0.849 57.184 58.100 -0.111 0.000 1.051 149 Y CB 1.700 39.973 38.460 -0.310 0.000 1.259 149 Y HN 0.753 nan 8.280 nan 0.000 0.468 150 G N 1.604 110.536 108.800 0.221 0.000 2.441 150 G HA2 0.596 4.556 3.960 -0.000 0.000 0.334 150 G HA3 0.596 4.556 3.960 -0.000 0.000 0.334 150 G C -2.896 172.190 174.900 0.309 0.000 1.161 150 G CA -2.082 43.148 45.100 0.216 0.000 0.935 150 G HN 0.321 nan 8.290 nan 0.000 0.488 151 P HA 0.135 nan 4.420 nan 0.000 0.269 151 P C -0.413 176.964 177.300 0.128 0.000 1.217 151 P CA 0.077 63.274 63.100 0.162 0.000 0.783 151 P CB 1.045 32.804 31.700 0.098 0.000 0.898 152 R N 0.748 121.269 120.500 0.035 0.000 3.329 152 R HA 0.309 4.649 4.340 -0.000 0.000 0.251 152 R C 0.098 176.314 176.300 -0.141 0.000 1.023 152 R CA -0.150 55.915 56.100 -0.058 0.000 1.009 152 R CB 0.079 30.324 30.300 -0.092 0.000 1.250 152 R HN 0.380 nan 8.270 nan 0.000 0.518 153 A N 2.869 125.616 122.820 -0.122 0.000 1.883 153 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 153 A C 0.476 177.944 177.584 -0.193 0.000 1.186 153 A CA 1.561 53.521 52.037 -0.128 0.000 0.624 153 A CB -0.557 18.387 19.000 -0.093 0.000 0.822 153 A HN 0.736 nan 8.150 nan 0.000 0.444 154 E N 1.428 121.483 120.200 -0.241 0.000 2.383 154 E HA 0.182 4.532 4.350 -0.000 0.000 0.264 154 E C -0.534 175.787 176.600 -0.466 0.000 1.050 154 E CA -0.409 55.817 56.400 -0.290 0.000 0.896 154 E CB 0.487 30.041 29.700 -0.243 0.000 0.982 154 E HN 0.492 nan 8.360 nan 0.000 0.424 155 E N 1.179 121.151 120.200 -0.380 0.000 2.413 155 E HA 0.040 4.390 4.350 -0.000 0.000 0.263 155 E C -0.878 175.401 176.600 -0.535 0.000 1.015 155 E CA 0.052 56.192 56.400 -0.433 0.000 0.916 155 E CB 0.411 29.942 29.700 -0.282 0.000 0.947 155 E HN 0.342 nan 8.360 nan 0.000 0.440 156 Y N 1.372 121.293 120.300 -0.630 0.000 2.376 156 Y HA 0.262 4.812 4.550 -0.000 0.000 0.325 156 Y C 0.223 175.781 175.900 -0.571 0.000 1.199 156 Y CA -0.481 57.181 58.100 -0.729 0.000 1.206 156 Y CB 1.391 38.978 38.460 -1.454 0.000 1.229 156 Y HN 0.451 nan 8.280 nan 0.000 0.480 157 E N 2.526 122.720 120.200 -0.009 0.000 2.241 157 E HA 0.278 4.628 4.350 -0.000 0.000 0.263 157 E C -1.958 174.800 176.600 0.264 0.000 0.882 157 E CA -0.713 55.739 56.400 0.085 0.000 0.769 157 E CB 1.054 30.758 29.700 0.007 0.000 1.185 157 E HN 0.448 nan 8.360 nan 0.000 0.415 158 F N 5.786 125.855 119.950 0.198 0.000 2.410 158 F HA 0.452 4.979 4.527 -0.000 0.000 0.349 158 F C -1.464 174.360 175.800 0.040 0.000 1.117 158 F CA -0.727 57.377 58.000 0.173 0.000 1.104 158 F CB 0.550 39.679 39.000 0.215 0.000 1.122 158 F HN 0.365 nan 8.300 nan 0.000 0.483 159 L N 6.411 127.163 121.223 -0.785 0.000 2.325 159 L HA 0.381 4.721 4.340 -0.000 0.000 0.281 159 L C 0.282 176.535 176.870 -1.028 0.000 1.004 159 L CA -0.873 53.548 54.840 -0.699 0.000 0.823 159 L CB 1.893 43.759 42.059 -0.323 0.000 1.236 159 L HN 0.748 nan 8.230 nan 0.000 0.415 160 T N 0.798 114.829 114.554 -0.872 0.000 2.766 160 T HA 0.363 4.713 4.350 -0.000 0.000 0.295 160 T C -2.377 172.107 174.700 -0.360 0.000 1.024 160 T CA -1.411 60.253 62.100 -0.727 0.000 1.018 160 T CB 0.586 69.052 68.868 -0.672 0.000 1.002 160 T HN 0.216 nan 8.240 nan 0.000 0.532 161 P HA 0.217 nan 4.420 nan 0.000 0.271 161 P C -0.451 176.767 177.300 -0.136 0.000 1.233 161 P CA -0.643 62.405 63.100 -0.086 0.000 0.789 161 P CB 0.229 31.944 31.700 0.025 0.000 0.951 162 V N 2.437 122.284 119.914 -0.111 0.000 2.599 162 V HA 0.000 4.120 4.120 -0.000 0.000 0.300 162 V C 0.795 176.789 176.094 -0.168 0.000 1.034 162 V CA 0.863 63.080 62.300 -0.138 0.000 1.115 162 V CB -0.400 31.381 31.823 -0.070 0.000 0.934 162 V HN 0.477 nan 8.190 nan 0.000 0.485 163 E N 3.189 123.191 120.200 -0.329 0.000 2.281 163 E HA 0.550 4.900 4.350 -0.000 0.000 0.262 163 E C -0.695 175.827 176.600 -0.130 0.000 0.933 163 E CA -0.742 55.461 56.400 -0.328 0.000 0.809 163 E CB 2.410 31.708 29.700 -0.670 0.000 1.242 163 E HN 0.736 nan 8.360 nan 0.000 0.418 164 E N 0.236 120.467 120.200 0.053 0.000 2.218 164 E HA 0.528 4.878 4.350 -0.000 0.000 0.263 164 E C -1.235 175.510 176.600 0.242 0.000 0.879 164 E CA -0.711 55.792 56.400 0.171 0.000 0.762 164 E CB 1.556 31.306 29.700 0.085 0.000 1.166 164 E HN 0.541 nan 8.360 nan 0.000 0.415 165 A N 5.938 128.926 122.820 0.279 0.000 2.520 165 A HA 0.277 4.597 4.320 -0.000 0.000 0.245 165 A C -2.122 175.484 177.584 0.037 0.000 1.072 165 A CA -1.010 51.095 52.037 0.114 0.000 0.761 165 A CB -0.202 18.764 19.000 -0.058 0.000 1.004 165 A HN 0.458 nan 8.150 nan 0.000 0.499 166 P HA 0.098 nan 4.420 nan 0.000 0.268 166 P C -0.656 176.646 177.300 0.004 0.000 1.208 166 P CA 0.109 63.214 63.100 0.008 0.000 0.777 166 P CB 0.611 32.313 31.700 0.003 0.000 0.875 167 K N 0.823 121.229 120.400 0.010 0.000 2.316 167 K HA 0.642 4.962 4.320 -0.000 0.000 0.251 167 K C -0.753 175.854 176.600 0.011 0.000 0.934 167 K CA -0.499 55.789 56.287 0.001 0.000 0.802 167 K CB 1.406 33.904 32.500 -0.003 0.000 1.171 167 K HN 0.860 nan 8.250 nan 0.000 0.426 168 G N 2.743 111.548 108.800 0.008 0.000 2.521 168 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.589 168 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.589 168 G C 0.062 174.972 174.900 0.016 0.000 1.501 168 G CA -0.264 44.844 45.100 0.013 0.000 0.887 168 G HN 0.711 nan 8.290 nan 0.000 0.654 169 M N 1.928 121.533 119.600 0.009 0.000 2.346 169 M HA 0.129 4.609 4.480 -0.000 0.000 0.263 169 M C 1.894 178.202 176.300 0.013 0.000 1.064 169 M CA 1.959 57.264 55.300 0.008 0.000 1.083 169 M CB -0.343 32.258 32.600 0.002 0.000 1.399 169 M HN 0.626 nan 8.290 nan 0.000 0.435 170 L N 0.508 121.741 121.223 0.018 0.000 2.156 170 L HA 0.196 4.536 4.340 -0.000 0.000 0.208 170 L C 2.402 179.295 176.870 0.039 0.000 1.095 170 L CA 1.782 56.633 54.840 0.020 0.000 0.770 170 L CB -0.872 41.199 42.059 0.019 0.000 0.914 170 L HN 0.486 nan 8.230 nan 0.000 0.439 171 A N -1.543 121.316 122.820 0.064 0.000 2.220 171 A HA 0.154 4.474 4.320 -0.000 0.000 0.211 171 A C 1.214 178.903 177.584 0.175 0.000 1.176 171 A CA -0.270 51.847 52.037 0.134 0.000 0.834 171 A CB -0.180 18.894 19.000 0.123 0.000 0.868 171 A HN 0.250 nan 8.150 nan 0.000 0.488 172 R N -0.224 120.331 120.500 0.092 0.000 2.694 172 R HA 0.434 4.774 4.340 -0.000 0.000 0.268 172 R C 0.544 176.888 176.300 0.072 0.000 1.061 172 R CA 0.935 57.087 56.100 0.087 0.000 1.133 172 R CB 0.173 30.491 30.300 0.031 0.000 1.020 172 R HN 0.553 nan 8.270 nan 0.000 0.475 173 G N 0.194 109.046 108.800 0.087 0.000 2.354 173 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.582 173 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.582 173 G C -1.212 173.724 174.900 0.059 0.000 1.316 173 G CA -0.976 44.131 45.100 0.011 0.000 0.995 173 G HN 0.451 nan 8.290 nan 0.000 0.573 174 S N -0.152 115.533 115.700 -0.025 0.000 2.537 174 S HA 0.692 5.162 4.470 -0.000 0.000 0.275 174 S C -0.963 173.588 174.600 -0.081 0.000 1.272 174 S CA -0.104 58.119 58.200 0.039 0.000 1.050 174 S CB 0.755 63.965 63.200 0.016 0.000 0.961 174 S HN 0.474 nan 8.310 nan 0.000 0.496 175 Y N 0.677 120.966 120.300 -0.018 0.000 2.429 175 Y HA 0.422 4.972 4.550 -0.000 0.000 0.342 175 Y C 0.533 176.382 175.900 -0.085 0.000 1.004 175 Y CA -0.767 57.312 58.100 -0.034 0.000 1.075 175 Y CB 1.616 40.053 38.460 -0.038 0.000 1.214 175 Y HN 0.459 nan 8.280 nan 0.000 0.455 176 S N 4.228 119.967 115.700 0.066 0.000 2.442 176 S HA 0.558 5.028 4.470 -0.000 0.000 0.297 176 S C -0.730 173.819 174.600 -0.085 0.000 1.131 176 S CA -0.562 57.608 58.200 -0.049 0.000 1.092 176 S CB 0.154 63.313 63.200 -0.068 0.000 0.998 176 S HN 0.302 nan 8.310 nan 0.000 0.478 177 I N 3.724 124.067 120.570 -0.378 0.000 2.362 177 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 177 I C 0.128 176.039 176.117 -0.343 0.000 0.994 177 I CA -0.524 60.472 61.300 -0.506 0.000 1.158 177 I CB 1.186 38.349 38.000 -1.395 0.000 1.315 177 I HN 0.441 nan 8.210 nan 0.000 0.451 178 K N 4.440 124.789 120.400 -0.085 0.000 2.292 178 K HA 0.437 4.757 4.320 -0.000 0.000 0.270 178 K C -0.313 176.202 176.600 -0.142 0.000 1.062 178 K CA -0.189 56.057 56.287 -0.070 0.000 0.916 178 K CB 1.273 33.812 32.500 0.064 0.000 1.166 178 K HN 0.497 nan 8.250 nan 0.000 0.458 179 S N 2.554 118.056 115.700 -0.330 0.000 2.525 179 S HA 0.489 4.959 4.470 -0.000 0.000 0.290 179 S C -0.391 173.860 174.600 -0.583 0.000 1.152 179 S CA -0.758 57.109 58.200 -0.554 0.000 1.072 179 S CB 1.231 63.856 63.200 -0.957 0.000 1.027 179 S HN 0.465 nan 8.310 nan 0.000 0.500 180 R N 1.168 121.498 120.500 -0.282 0.000 2.564 180 R HA 0.403 4.742 4.340 -0.000 0.000 0.284 180 R C -1.864 174.637 176.300 0.336 0.000 1.031 180 R CA -0.543 55.569 56.100 0.021 0.000 0.904 180 R CB 1.705 31.985 30.300 -0.033 0.000 1.199 180 R HN 0.526 nan 8.270 nan 0.000 0.443 181 F N 1.372 121.520 119.950 0.330 0.000 2.426 181 F HA 0.470 4.997 4.527 -0.000 0.000 0.348 181 F C -0.043 175.888 175.800 0.217 0.000 1.124 181 F CA 0.059 58.258 58.000 0.333 0.000 1.008 181 F CB 1.937 41.164 39.000 0.379 0.000 1.139 181 F HN 0.328 nan 8.300 nan 0.000 0.452 182 T N 3.683 118.170 114.554 -0.111 0.000 2.841 182 T HA 0.600 4.950 4.350 -0.000 0.000 0.296 182 T C -1.518 173.103 174.700 -0.133 0.000 1.166 182 T CA -0.415 61.637 62.100 -0.080 0.000 1.007 182 T CB 1.419 70.236 68.868 -0.084 0.000 1.253 182 T HN 0.722 nan 8.240 nan 0.000 0.511 183 D N -0.242 120.107 120.400 -0.084 0.000 3.009 183 D HA 0.310 4.950 4.640 -0.000 0.000 0.318 183 D C -1.153 175.125 176.300 -0.037 0.000 1.273 183 D CA -0.490 53.488 54.000 -0.036 0.000 1.001 183 D CB -0.036 40.838 40.800 0.122 0.000 1.411 183 D HN 0.280 nan 8.370 nan 0.000 0.577 184 D N 0.019 120.414 120.400 -0.008 0.000 2.671 184 D HA 0.243 4.883 4.640 -0.000 0.000 0.228 184 D C -0.428 175.871 176.300 -0.002 0.000 1.102 184 D CA 0.328 54.323 54.000 -0.009 0.000 1.044 184 D CB 0.009 40.810 40.800 0.001 0.000 1.113 184 D HN 0.268 nan 8.370 nan 0.000 0.480 185 D N -0.126 120.260 120.400 -0.023 0.000 1.675 185 D HA -0.092 4.548 4.640 -0.000 0.000 0.756 185 D C 0.427 176.697 176.300 -0.050 0.000 0.603 185 D CA -0.171 53.814 54.000 -0.026 0.000 1.278 185 D CB 0.506 41.293 40.800 -0.021 0.000 1.227 185 D HN -0.022 nan 8.370 nan 0.000 0.412 186 K N 0.760 121.116 120.400 -0.072 0.000 3.423 186 K HA -0.091 4.229 4.320 -0.000 0.000 0.306 186 K C -0.460 176.070 176.600 -0.116 0.000 1.331 186 K CA 0.638 56.878 56.287 -0.079 0.000 0.905 186 K CB -2.930 29.541 32.500 -0.048 0.000 1.332 186 K HN 0.228 nan 8.250 nan 0.000 0.473 187 T N 1.923 116.359 114.554 -0.198 0.000 2.871 187 T HA -0.019 4.331 4.350 -0.000 0.000 0.296 187 T C 0.524 175.035 174.700 -0.314 0.000 0.998 187 T CA -0.009 61.919 62.100 -0.286 0.000 1.162 187 T CB 0.622 69.202 68.868 -0.480 0.000 0.947 187 T HN 0.048 nan 8.240 nan 0.000 0.536 188 D N 1.843 122.166 120.400 -0.129 0.000 2.688 188 D HA 0.006 4.645 4.640 -0.000 0.000 0.228 188 D C 1.350 177.690 176.300 0.068 0.000 1.116 188 D CA -0.227 53.769 54.000 -0.007 0.000 1.023 188 D CB -0.193 40.632 40.800 0.042 0.000 1.100 188 D HN 0.506 nan 8.370 nan 0.000 0.487 189 H N 0.895 120.072 119.070 0.177 0.000 2.357 189 H HA -0.073 4.483 4.556 -0.000 0.000 0.296 189 H C 0.536 175.994 175.328 0.216 0.000 1.108 189 H CA 0.987 57.158 56.048 0.206 0.000 1.273 189 H CB 0.185 30.134 29.762 0.313 0.000 1.367 189 H HN 0.301 nan 8.280 nan 0.000 0.498 190 L N -1.144 120.328 121.223 0.415 0.000 2.765 190 L HA 0.271 4.611 4.340 -0.000 0.000 0.254 190 L C -1.291 175.895 176.870 0.527 0.000 0.939 190 L CA -0.232 54.857 54.840 0.415 0.000 0.949 190 L CB 1.937 44.214 42.059 0.364 0.000 1.521 190 L HN -0.163 nan 8.230 nan 0.000 0.434 191 S N 3.058 119.027 115.700 0.449 0.000 2.647 191 S HA 0.819 5.289 4.470 -0.000 0.000 0.300 191 S C -1.757 173.107 174.600 0.440 0.000 1.129 191 S CA -0.404 57.996 58.200 0.333 0.000 1.029 191 S CB 0.957 64.263 63.200 0.176 0.000 1.007 191 S HN 0.629 nan 8.310 nan 0.000 0.484 192 W N 1.959 123.382 121.300 0.205 0.000 3.107 192 W HA 0.804 5.464 4.660 -0.000 0.000 0.331 192 W C -1.090 175.601 176.519 0.286 0.000 1.204 192 W CA -0.724 56.743 57.345 0.203 0.000 1.184 192 W CB 0.720 30.289 29.460 0.182 0.000 1.421 192 W HN 0.502 nan 8.180 nan 0.000 0.544 193 E N 2.856 123.257 120.200 0.336 0.000 2.227 193 E HA 0.538 4.888 4.350 -0.000 0.000 0.268 193 E C -0.957 175.906 176.600 0.439 0.000 0.907 193 E CA -0.818 55.714 56.400 0.220 0.000 0.786 193 E CB 1.652 31.388 29.700 0.060 0.000 1.191 193 E HN 0.589 nan 8.360 nan 0.000 0.411 194 W N 1.829 123.191 121.300 0.103 0.000 3.042 194 W HA 0.524 5.184 4.660 -0.000 0.000 0.342 194 W C -1.337 175.228 176.519 0.077 0.000 1.240 194 W CA -0.957 56.447 57.345 0.098 0.000 1.166 194 W CB 0.201 29.770 29.460 0.181 0.000 1.469 194 W HN 0.292 nan 8.180 nan 0.000 0.579 195 N N 1.496 120.306 118.700 0.183 0.000 2.269 195 N HA 0.503 5.243 4.740 -0.000 0.000 0.304 195 N C -1.665 173.965 175.510 0.201 0.000 1.072 195 N CA -0.620 52.468 53.050 0.064 0.000 0.802 195 N CB 2.714 41.233 38.487 0.053 0.000 1.348 195 N HN 0.409 nan 8.380 nan 0.000 0.484 196 L N 1.756 123.063 121.223 0.139 0.000 2.316 196 L HA 0.452 4.792 4.340 -0.000 0.000 0.280 196 L C -0.595 176.409 176.870 0.224 0.000 1.006 196 L CA -0.169 54.815 54.840 0.240 0.000 0.836 196 L CB 0.930 43.067 42.059 0.130 0.000 1.221 196 L HN 0.401 nan 8.230 nan 0.000 0.418 197 T N 6.628 121.304 114.554 0.204 0.000 2.749 197 T HA 0.564 4.914 4.350 -0.000 0.000 0.287 197 T C 0.160 174.927 174.700 0.112 0.000 0.970 197 T CA -0.078 62.119 62.100 0.161 0.000 0.980 197 T CB 0.520 69.461 68.868 0.122 0.000 0.924 197 T HN 0.411 nan 8.240 nan 0.000 0.456 198 I N 3.889 124.529 120.570 0.117 0.000 2.359 198 I HA 0.446 4.616 4.170 -0.000 0.000 0.294 198 I C 0.417 176.534 176.117 -0.002 0.000 0.987 198 I CA -0.603 60.715 61.300 0.029 0.000 1.225 198 I CB 1.101 39.137 38.000 0.061 0.000 1.366 198 I HN 0.376 nan 8.210 nan 0.000 0.466 199 K N 4.306 124.657 120.400 -0.082 0.000 2.433 199 K HA 0.378 4.698 4.320 -0.000 0.000 0.252 199 K C 0.312 176.828 176.600 -0.140 0.000 1.015 199 K CA -0.963 55.272 56.287 -0.086 0.000 0.860 199 K CB 2.433 34.889 32.500 -0.073 0.000 1.359 199 K HN 0.332 nan 8.250 nan 0.000 0.452 200 K N 0.364 120.704 120.400 -0.101 0.000 2.103 200 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 200 K C -0.226 176.279 176.600 -0.158 0.000 1.052 200 K CA 1.499 57.724 56.287 -0.104 0.000 0.945 200 K CB 0.321 32.788 32.500 -0.054 0.000 0.722 200 K HN 0.417 nan 8.250 nan 0.000 0.443 201 D N -2.831 117.473 120.400 -0.159 0.000 2.531 201 D HA 0.073 4.713 4.640 -0.000 0.000 0.244 201 D C 0.096 176.273 176.300 -0.205 0.000 1.090 201 D CA -0.592 53.301 54.000 -0.179 0.000 0.989 201 D CB 0.541 41.325 40.800 -0.028 0.000 1.433 201 D HN -0.027 nan 8.370 nan 0.000 0.492 202 W N 1.270 122.580 121.300 0.017 0.000 2.161 202 W HA -0.040 4.619 4.660 -0.000 0.000 0.306 202 W C 1.333 177.867 176.519 0.024 0.000 1.069 202 W CA 0.899 58.255 57.345 0.019 0.000 1.145 202 W CB 0.116 29.583 29.460 0.013 0.000 1.197 202 W HN 0.301 nan 8.180 nan 0.000 0.463 203 K N 0.000 120.580 120.400 0.300 0.000 2.780 203 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 203 K CA 0.000 56.388 56.287 0.168 0.000 0.838 203 K CB 0.000 32.593 32.500 0.156 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543