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 1ohg_1_C DATA FIRST_RESID 104 DATA SEQUENCE SLGSDADSAG SLIQPMQIPG IIMPGLRRLT IRDLLAQGRT SSNALEYVRE DATA SEQUENCE EVFTNNADVV AEKALKPESD ITFSKQTANV KTIAHWVQAS RQVMDDAPML DATA SEQUENCE QSYINNRLMY GLALKEEGQL LNGDGTGDNL EGLNKVATAY DTSLNATGDT DATA SEQUENCE RADIIAHAIY QVTESEFSAS GIVLNPRDWH NIALLKDNEG RYIFGGPQAF DATA SEQUENCE TSNIMWGLPV VPTKAQAAGT FTVGGFDMAS QVWDRMDATV EVSREDRDNF DATA SEQUENCE VKNMLTILCE ERLALAHYRP TAIIKGTFSS G 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 104 S HA 0.000 nan 4.470 nan 0.000 0.327 104 S C 0.000 174.599 174.600 -0.002 0.000 1.055 104 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 104 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 105 L N 5.285 126.507 121.223 -0.002 0.000 2.272 105 L HA 0.803 5.143 4.340 0.000 0.000 0.284 105 L C 0.679 177.548 176.870 -0.002 0.000 1.045 105 L CA 0.445 55.284 54.840 -0.002 0.000 0.842 105 L CB 0.660 42.718 42.059 -0.002 0.000 1.224 105 L HN 0.718 nan 8.230 nan 0.000 0.430 106 G N 1.421 110.219 108.800 -0.002 0.000 2.705 106 G HA2 0.362 4.322 3.960 0.000 0.000 0.299 106 G HA3 0.362 4.322 3.960 0.000 0.000 0.299 106 G C 0.158 175.057 174.900 -0.003 0.000 1.315 106 G CA -0.411 44.687 45.100 -0.002 0.000 1.045 106 G HN 0.406 nan 8.290 nan 0.000 0.517 107 S N 0.129 115.828 115.700 -0.003 0.000 2.671 107 S HA 0.135 4.605 4.470 0.000 0.000 0.220 107 S C 0.543 175.141 174.600 -0.003 0.000 0.951 107 S CA -0.277 57.922 58.200 -0.003 0.000 0.932 107 S CB -0.299 62.899 63.200 -0.003 0.000 0.777 107 S HN 0.481 nan 8.310 nan 0.000 0.508 108 D N 1.125 121.523 120.400 -0.003 0.000 2.352 108 D HA 0.172 4.812 4.640 0.000 0.000 0.238 108 D C 1.387 177.685 176.300 -0.003 0.000 1.286 108 D CA 0.241 54.239 54.000 -0.003 0.000 0.923 108 D CB 0.714 41.512 40.800 -0.003 0.000 1.146 108 D HN 0.219 nan 8.370 nan 0.000 0.471 109 A N 1.131 123.949 122.820 -0.003 0.000 1.841 109 A HA -0.186 4.134 4.320 0.000 0.000 0.214 109 A C 1.185 178.767 177.584 -0.003 0.000 1.195 109 A CA 1.642 53.676 52.037 -0.004 0.000 0.611 109 A CB -0.415 18.582 19.000 -0.004 0.000 0.835 109 A HN 0.637 nan 8.150 nan 0.000 0.443 110 D N -0.739 119.659 120.400 -0.003 0.000 2.395 110 D HA 0.164 4.804 4.640 0.000 0.000 0.250 110 D C 0.680 176.979 176.300 -0.003 0.000 1.203 110 D CA 0.860 54.858 54.000 -0.003 0.000 0.872 110 D CB 0.244 41.043 40.800 -0.003 0.000 0.941 110 D HN 0.253 nan 8.370 nan 0.000 0.504 111 S N -1.010 114.688 115.700 -0.003 0.000 3.830 111 S HA 0.599 5.069 4.470 0.000 0.000 0.172 111 S C 0.953 175.552 174.600 -0.003 0.000 0.966 111 S CA 0.465 58.663 58.200 -0.003 0.000 1.124 111 S CB -0.122 63.076 63.200 -0.003 0.000 1.697 111 S HN 0.192 nan 8.310 nan 0.000 0.872 112 A N 0.145 122.963 122.820 -0.003 0.000 2.456 112 A HA 0.540 4.860 4.320 0.000 0.000 0.237 112 A C 1.833 179.415 177.584 -0.003 0.000 1.217 112 A CA 0.945 52.980 52.037 -0.003 0.000 0.962 112 A CB -0.790 18.209 19.000 -0.003 0.000 1.079 112 A HN 0.749 nan 8.150 nan 0.000 0.536 113 G N 1.133 109.931 108.800 -0.003 0.000 2.596 113 G HA2 -0.340 3.620 3.960 0.000 0.000 0.223 113 G HA3 -0.340 3.620 3.960 0.000 0.000 0.223 113 G C 1.659 176.557 174.900 -0.004 0.000 1.120 113 G CA 1.754 46.852 45.100 -0.004 0.000 0.752 113 G HN 0.542 nan 8.290 nan 0.000 0.596 114 S N 0.756 116.454 115.700 -0.004 0.000 2.402 114 S HA -0.103 4.367 4.470 0.000 0.000 0.233 114 S C 2.129 176.727 174.600 -0.004 0.000 1.030 114 S CA 1.235 59.433 58.200 -0.004 0.000 1.003 114 S CB -0.287 62.911 63.200 -0.004 0.000 0.813 114 S HN 0.378 nan 8.310 nan 0.000 0.477 115 L N 0.511 121.732 121.223 -0.004 0.000 2.456 115 L HA 0.149 4.489 4.340 0.000 0.000 0.224 115 L C 0.380 177.248 176.870 -0.004 0.000 1.148 115 L CA 0.560 55.398 54.840 -0.004 0.000 0.825 115 L CB -0.448 41.609 42.059 -0.003 0.000 0.937 115 L HN 0.244 nan 8.230 nan 0.000 0.450 116 I N 0.353 120.920 120.570 -0.004 0.000 2.312 116 I HA 0.134 4.304 4.170 0.000 0.000 0.290 116 I C -0.053 176.061 176.117 -0.005 0.000 1.008 116 I CA -0.401 60.896 61.300 -0.004 0.000 1.226 116 I CB 1.086 39.083 38.000 -0.004 0.000 1.371 116 I HN 0.010 nan 8.210 nan 0.000 0.468 117 Q N 7.059 126.856 119.800 -0.005 0.000 2.314 117 Q HA 0.366 4.706 4.340 0.000 0.000 0.257 117 Q C -2.100 173.896 176.000 -0.006 0.000 0.975 117 Q CA -1.675 54.124 55.803 -0.006 0.000 0.933 117 Q CB 1.030 29.765 28.738 -0.006 0.000 1.195 117 Q HN 0.363 nan 8.270 nan 0.000 0.426 118 P HA 0.034 nan 4.420 nan 0.000 0.266 118 P C -0.285 177.010 177.300 -0.008 0.000 1.195 118 P CA 0.131 63.226 63.100 -0.008 0.000 0.768 118 P CB 0.468 32.163 31.700 -0.009 0.000 0.838 119 M N 3.004 122.599 119.600 -0.008 0.000 2.185 119 M HA 0.071 4.551 4.480 0.000 0.000 0.357 119 M C -0.182 176.112 176.300 -0.010 0.000 1.260 119 M CA -0.274 55.021 55.300 -0.008 0.000 1.124 119 M CB 0.498 33.093 32.600 -0.007 0.000 1.600 119 M HN 0.271 nan 8.290 nan 0.000 0.467 120 Q N 5.051 124.845 119.800 -0.011 0.000 2.286 120 Q HA 0.403 4.743 4.340 0.000 0.000 0.257 120 Q C -0.805 175.188 176.000 -0.013 0.000 0.941 120 Q CA 0.090 55.885 55.803 -0.013 0.000 0.912 120 Q CB 1.270 30.000 28.738 -0.014 0.000 1.192 120 Q HN 0.742 nan 8.270 nan 0.000 0.410 121 I N 5.049 125.610 120.570 -0.015 0.000 2.297 121 I HA 0.193 4.363 4.170 0.000 0.000 0.291 121 I C -1.770 174.337 176.117 -0.016 0.000 1.033 121 I CA -1.915 59.377 61.300 -0.014 0.000 1.253 121 I CB 1.119 39.110 38.000 -0.014 0.000 1.396 121 I HN 0.279 nan 8.210 nan 0.000 0.476 122 P HA 0.077 nan 4.420 nan 0.000 0.264 122 P C 0.376 177.667 177.300 -0.015 0.000 1.173 122 P CA 0.615 63.708 63.100 -0.013 0.000 0.761 122 P CB 0.286 31.982 31.700 -0.008 0.000 0.794 123 G N 1.418 110.207 108.800 -0.018 0.000 2.877 123 G HA2 -0.165 3.795 3.960 0.000 0.000 0.279 123 G HA3 -0.165 3.795 3.960 0.000 0.000 0.279 123 G C -0.709 174.168 174.900 -0.039 0.000 1.431 123 G CA -0.666 44.422 45.100 -0.020 0.000 0.883 123 G HN 0.504 nan 8.290 nan 0.000 0.547 124 I N -0.073 120.469 120.570 -0.047 0.000 2.498 124 I HA 0.497 4.667 4.170 0.000 0.000 0.301 124 I C 0.865 176.973 176.117 -0.016 0.000 0.984 124 I CA -0.775 60.473 61.300 -0.087 0.000 1.204 124 I CB 1.705 39.554 38.000 -0.251 0.000 1.362 124 I HN 0.481 nan 8.210 nan 0.000 0.471 125 I N 5.484 126.042 120.570 -0.019 0.000 2.287 125 I HA 0.272 4.442 4.170 0.000 0.000 0.290 125 I C -0.017 176.125 176.117 0.042 0.000 1.069 125 I CA -0.189 61.117 61.300 0.009 0.000 1.237 125 I CB 0.390 38.387 38.000 -0.006 0.000 1.418 125 I HN 0.492 nan 8.210 nan 0.000 0.481 126 M N 7.552 127.195 119.600 0.072 0.000 2.217 126 M HA 0.324 4.804 4.480 0.000 0.000 0.354 126 M C -1.988 174.318 176.300 0.010 0.000 1.225 126 M CA -1.232 54.116 55.300 0.080 0.000 1.137 126 M CB 0.938 33.570 32.600 0.054 0.000 1.576 126 M HN 0.269 nan 8.290 nan 0.000 0.461 127 P HA 0.205 nan 4.420 nan 0.000 0.275 127 P C -0.644 176.624 177.300 -0.054 0.000 1.270 127 P CA -0.438 62.651 63.100 -0.019 0.000 0.791 127 P CB 0.240 31.937 31.700 -0.004 0.000 1.089 128 G N 0.195 108.971 108.800 -0.040 0.000 2.365 128 G HA2 0.273 4.233 3.960 0.000 0.000 0.249 128 G HA3 0.273 4.233 3.960 0.000 0.000 0.249 128 G C -0.524 174.330 174.900 -0.076 0.000 1.288 128 G CA -0.440 44.631 45.100 -0.048 0.000 0.887 128 G HN 0.357 nan 8.290 nan 0.000 0.524 129 L N 2.741 123.897 121.223 -0.112 0.000 2.260 129 L HA 0.304 4.644 4.340 0.000 0.000 0.289 129 L C 1.171 178.055 176.870 0.023 0.000 1.057 129 L CA -0.722 54.017 54.840 -0.169 0.000 0.811 129 L CB 0.972 42.872 42.059 -0.265 0.000 1.184 129 L HN 0.591 nan 8.230 nan 0.000 0.429 130 R N 3.296 123.907 120.500 0.185 0.000 2.623 130 R HA 0.059 4.399 4.340 0.000 0.000 0.271 130 R C 0.124 176.505 176.300 0.135 0.000 1.043 130 R CA -0.116 56.075 56.100 0.152 0.000 1.083 130 R CB 0.528 30.924 30.300 0.160 0.000 0.974 130 R HN 0.508 nan 8.270 nan 0.000 0.436 131 R N 4.546 125.080 120.500 0.056 0.000 2.298 131 R HA 0.180 4.520 4.340 0.000 0.000 0.310 131 R C -0.372 175.935 176.300 0.012 0.000 1.068 131 R CA -0.395 55.725 56.100 0.033 0.000 0.957 131 R CB 0.516 30.818 30.300 0.003 0.000 1.003 131 R HN 0.540 nan 8.270 nan 0.000 0.454 132 L N 3.565 124.793 121.223 0.009 0.000 2.453 132 L HA 0.279 4.619 4.340 0.000 0.000 0.261 132 L C 0.794 177.636 176.870 -0.047 0.000 1.179 132 L CA 0.049 54.872 54.840 -0.028 0.000 0.813 132 L CB 1.495 43.536 42.059 -0.029 0.000 1.110 132 L HN 0.946 nan 8.230 nan 0.000 0.466 133 T N -2.456 112.056 114.554 -0.070 0.000 3.498 133 T HA 0.146 4.496 4.350 0.000 0.000 0.159 133 T C 1.535 176.165 174.700 -0.116 0.000 0.832 133 T CA -0.367 61.678 62.100 -0.092 0.000 0.896 133 T CB 0.013 68.817 68.868 -0.106 0.000 1.098 133 T HN 0.232 nan 8.240 nan 0.000 0.281 134 I N 2.823 123.310 120.570 -0.138 0.000 2.600 134 I HA -0.398 3.772 4.170 0.000 0.000 0.230 134 I C 2.643 178.682 176.117 -0.131 0.000 0.913 134 I CA 2.796 64.000 61.300 -0.160 0.000 1.228 134 I CB -1.396 36.534 38.000 -0.117 0.000 0.943 134 I HN 0.457 nan 8.210 nan 0.000 0.391 135 R N 1.499 121.941 120.500 -0.096 0.000 2.113 135 R HA -0.214 4.126 4.340 0.000 0.000 0.244 135 R C 1.817 178.064 176.300 -0.089 0.000 1.142 135 R CA 2.393 58.443 56.100 -0.083 0.000 0.953 135 R CB -0.665 29.593 30.300 -0.071 0.000 0.860 135 R HN 0.449 nan 8.270 nan 0.000 0.438 136 D N 0.122 120.468 120.400 -0.089 0.000 2.309 136 D HA -0.090 4.550 4.640 0.000 0.000 0.212 136 D C 1.697 177.945 176.300 -0.088 0.000 0.968 136 D CA 1.124 55.074 54.000 -0.083 0.000 0.882 136 D CB 0.081 40.837 40.800 -0.073 0.000 0.918 136 D HN 0.389 nan 8.370 nan 0.000 0.503 137 L N 0.023 121.177 121.223 -0.114 0.000 2.313 137 L HA 0.064 4.404 4.340 0.000 0.000 0.214 137 L C 1.184 178.032 176.870 -0.037 0.000 1.119 137 L CA 0.363 55.139 54.840 -0.106 0.000 0.809 137 L CB -0.175 41.725 42.059 -0.265 0.000 0.933 137 L HN -0.096 nan 8.230 nan 0.000 0.449 138 L N -0.178 121.009 121.223 -0.060 0.000 2.416 138 L HA 0.524 4.864 4.340 0.000 0.000 0.262 138 L C 0.505 177.301 176.870 -0.123 0.000 1.093 138 L CA -0.715 54.085 54.840 -0.067 0.000 0.801 138 L CB 0.939 42.954 42.059 -0.074 0.000 1.191 138 L HN -0.090 nan 8.230 nan 0.000 0.459 139 A N 1.433 124.147 122.820 -0.177 0.000 2.401 139 A HA 0.444 4.764 4.320 0.000 0.000 0.259 139 A C -0.410 176.993 177.584 -0.301 0.000 1.103 139 A CA -0.207 51.693 52.037 -0.228 0.000 0.789 139 A CB 0.355 19.188 19.000 -0.278 0.000 1.035 139 A HN 0.758 nan 8.150 nan 0.000 0.491 140 Q N -0.006 119.620 119.800 -0.290 0.000 2.348 140 Q HA 0.710 5.050 4.340 0.000 0.000 0.271 140 Q C -0.113 175.629 176.000 -0.430 0.000 1.067 140 Q CA -0.550 55.047 55.803 -0.342 0.000 0.839 140 Q CB 2.599 31.212 28.738 -0.208 0.000 1.354 140 Q HN 1.072 nan 8.270 nan 0.000 0.447 141 G N 0.714 109.199 108.800 -0.525 0.000 2.519 141 G HA2 0.449 4.409 3.960 0.000 0.000 0.292 141 G HA3 0.449 4.409 3.960 0.000 0.000 0.292 141 G C -1.735 173.027 174.900 -0.229 0.000 1.507 141 G CA -0.946 43.864 45.100 -0.483 0.000 0.806 141 G HN 0.583 nan 8.290 nan 0.000 0.523 142 R N -1.074 119.474 120.500 0.079 0.000 2.873 142 R HA 0.900 5.240 4.340 0.000 0.000 0.264 142 R C -0.690 175.862 176.300 0.421 0.000 1.026 142 R CA -0.781 55.468 56.100 0.249 0.000 1.002 142 R CB 2.189 32.562 30.300 0.122 0.000 1.174 142 R HN 0.602 nan 8.270 nan 0.000 0.488 143 T N -1.135 113.610 114.554 0.320 0.000 2.838 143 T HA 0.343 4.693 4.350 0.000 0.000 0.292 143 T C -0.358 174.399 174.700 0.096 0.000 1.113 143 T CA -0.443 61.766 62.100 0.182 0.000 1.008 143 T CB 1.529 70.439 68.868 0.069 0.000 1.259 143 T HN 0.717 nan 8.240 nan 0.000 0.520 144 S N 0.274 116.000 115.700 0.043 0.000 2.855 144 S HA 0.414 4.884 4.470 0.000 0.000 0.249 144 S C 0.277 174.879 174.600 0.004 0.000 1.033 144 S CA -0.405 57.812 58.200 0.028 0.000 1.038 144 S CB 0.132 63.347 63.200 0.025 0.000 0.960 144 S HN 0.630 nan 8.310 nan 0.000 0.548 145 S N 1.822 117.514 115.700 -0.014 0.000 2.739 145 S HA 0.485 4.955 4.470 0.000 0.000 0.306 145 S C 0.679 175.263 174.600 -0.027 0.000 1.115 145 S CA -0.269 57.911 58.200 -0.033 0.000 0.985 145 S CB 1.150 64.309 63.200 -0.068 0.000 1.133 145 S HN 0.425 nan 8.310 nan 0.000 0.541 146 N N 0.758 119.439 118.700 -0.032 0.000 2.336 146 N HA 0.422 5.162 4.740 0.000 0.000 0.189 146 N C -0.323 175.166 175.510 -0.036 0.000 1.113 146 N CA 0.426 53.462 53.050 -0.023 0.000 0.858 146 N CB 0.479 38.955 38.487 -0.019 0.000 0.970 146 N HN 0.732 nan 8.380 nan 0.000 0.471 147 A N -0.367 122.413 122.820 -0.066 0.000 2.583 147 A HA 0.525 4.845 4.320 0.000 0.000 0.292 147 A C -1.886 175.604 177.584 -0.156 0.000 1.045 147 A CA -0.863 51.119 52.037 -0.091 0.000 0.672 147 A CB 0.551 19.506 19.000 -0.076 0.000 1.283 147 A HN 0.119 nan 8.150 nan 0.000 0.419 148 L N 0.637 121.745 121.223 -0.192 0.000 2.334 148 L HA 0.693 5.033 4.340 0.000 0.000 0.273 148 L C -0.074 176.651 176.870 -0.242 0.000 1.013 148 L CA -0.476 54.198 54.840 -0.276 0.000 0.816 148 L CB 2.050 43.848 42.059 -0.436 0.000 1.278 148 L HN 0.861 nan 8.230 nan 0.000 0.431 149 E N 1.690 121.745 120.200 -0.241 0.000 2.241 149 E HA 0.434 4.784 4.350 0.000 0.000 0.263 149 E C -1.828 174.659 176.600 -0.189 0.000 0.882 149 E CA -0.548 55.690 56.400 -0.270 0.000 0.769 149 E CB 2.146 31.728 29.700 -0.198 0.000 1.185 149 E HN 0.398 nan 8.360 nan 0.000 0.415 150 Y N -0.073 120.122 120.300 -0.175 0.000 2.605 150 Y HA 0.790 5.340 4.550 0.000 0.000 0.343 150 Y C -1.179 174.655 175.900 -0.109 0.000 1.036 150 Y CA -1.249 56.746 58.100 -0.174 0.000 1.065 150 Y CB 0.828 39.093 38.460 -0.324 0.000 1.288 150 Y HN 0.091 nan 8.280 nan 0.000 0.481 151 V N 2.618 122.655 119.914 0.204 0.000 2.588 151 V HA 0.692 4.812 4.120 0.000 0.000 0.304 151 V C -0.593 175.642 176.094 0.234 0.000 1.042 151 V CA -0.939 61.462 62.300 0.168 0.000 0.877 151 V CB 1.689 33.568 31.823 0.093 0.000 0.996 151 V HN 0.953 nan 8.190 nan 0.000 0.425 152 R N 2.080 122.723 120.500 0.238 0.000 2.892 152 R HA 0.715 5.055 4.340 0.000 0.000 0.265 152 R C -0.455 175.947 176.300 0.171 0.000 1.025 152 R CA -0.823 55.402 56.100 0.208 0.000 0.982 152 R CB 2.048 32.452 30.300 0.174 0.000 1.185 152 R HN 0.676 nan 8.270 nan 0.000 0.484 153 E N 0.771 121.004 120.200 0.054 0.000 2.338 153 E HA -0.017 4.333 4.350 0.000 0.000 0.272 153 E C -0.521 175.986 176.600 -0.154 0.000 1.029 153 E CA -0.151 56.093 56.400 -0.259 0.000 0.872 153 E CB 1.227 30.772 29.700 -0.260 0.000 1.015 153 E HN 0.690 nan 8.360 nan 0.000 0.417 154 E N 2.847 122.913 120.200 -0.223 0.000 2.115 154 E HA 0.129 4.479 4.350 0.000 0.000 0.213 154 E C -0.611 175.944 176.600 -0.074 0.000 0.936 154 E CA 0.261 56.606 56.400 -0.092 0.000 0.947 154 E CB 0.351 30.016 29.700 -0.059 0.000 1.169 154 E HN 0.345 nan 8.360 nan 0.000 0.497 155 V N 2.367 122.233 119.914 -0.080 0.000 2.370 155 V HA 0.287 4.407 4.120 0.000 0.000 0.283 155 V C -0.772 175.337 176.094 0.024 0.000 1.023 155 V CA -0.659 61.634 62.300 -0.013 0.000 0.857 155 V CB 1.110 32.933 31.823 0.001 0.000 0.985 155 V HN 0.264 nan 8.190 nan 0.000 0.443 156 F N 4.499 124.388 119.950 -0.101 0.000 2.334 156 F HA 0.503 5.030 4.527 0.000 0.000 0.367 156 F C 0.593 176.362 175.800 -0.051 0.000 1.115 156 F CA -1.015 56.932 58.000 -0.088 0.000 1.116 156 F CB 0.946 39.900 39.000 -0.077 0.000 1.230 156 F HN 0.497 nan 8.300 nan 0.000 0.484 157 T N 5.015 119.843 114.554 0.456 0.000 2.997 157 T HA 0.088 4.438 4.350 0.000 0.000 0.311 157 T C 0.008 174.930 174.700 0.369 0.000 1.079 157 T CA -0.436 61.824 62.100 0.267 0.000 0.982 157 T CB -0.556 68.390 68.868 0.130 0.000 1.032 157 T HN 0.529 nan 8.240 nan 0.000 0.581 158 N N 3.165 121.973 118.700 0.180 0.000 2.521 158 N HA 0.127 4.867 4.740 0.000 0.000 0.236 158 N C 0.502 176.029 175.510 0.029 0.000 1.067 158 N CA -0.429 52.667 53.050 0.077 0.000 0.939 158 N CB 0.257 38.446 38.487 -0.496 0.000 1.201 158 N HN 0.237 nan 8.380 nan 0.000 0.511 159 N N 1.824 120.574 118.700 0.083 0.000 2.270 159 N HA 0.089 4.829 4.740 0.000 0.000 0.198 159 N C -0.226 175.304 175.510 0.033 0.000 1.117 159 N CA -0.100 52.975 53.050 0.041 0.000 0.845 159 N CB 0.354 38.869 38.487 0.046 0.000 0.980 159 N HN 0.595 nan 8.380 nan 0.000 0.486 160 A N 0.940 123.784 122.820 0.041 0.000 2.603 160 A HA 0.089 4.409 4.320 0.000 0.000 0.235 160 A C 0.295 177.885 177.584 0.010 0.000 1.035 160 A CA 0.725 52.781 52.037 0.031 0.000 0.755 160 A CB 0.091 19.110 19.000 0.031 0.000 0.954 160 A HN 0.314 nan 8.150 nan 0.000 0.511 161 D N -0.046 120.361 120.400 0.011 0.000 2.946 161 D HA 0.456 5.096 4.640 0.000 0.000 0.337 161 D C -1.174 175.128 176.300 0.005 0.000 1.332 161 D CA -0.244 53.758 54.000 0.004 0.000 0.935 161 D CB 1.063 41.865 40.800 0.004 0.000 1.440 161 D HN 0.409 nan 8.370 nan 0.000 0.540 162 V N 0.868 120.784 119.914 0.002 0.000 2.509 162 V HA 0.596 4.716 4.120 0.000 0.000 0.284 162 V C -0.184 175.913 176.094 0.004 0.000 1.047 162 V CA -0.489 61.812 62.300 0.002 0.000 0.952 162 V CB 1.289 33.112 31.823 0.000 0.000 0.988 162 V HN 0.363 nan 8.190 nan 0.000 0.469 163 V N 3.586 123.503 119.914 0.005 0.000 2.588 163 V HA 0.708 4.828 4.120 0.000 0.000 0.304 163 V C 0.463 176.559 176.094 0.004 0.000 1.042 163 V CA -0.630 61.673 62.300 0.005 0.000 0.877 163 V CB 1.756 33.584 31.823 0.008 0.000 0.996 163 V HN 1.066 nan 8.190 nan 0.000 0.425 164 A N 3.299 126.122 122.820 0.004 0.000 2.366 164 A HA 0.388 4.708 4.320 0.000 0.000 0.250 164 A C 0.344 177.930 177.584 0.004 0.000 1.099 164 A CA -0.053 51.986 52.037 0.003 0.000 0.794 164 A CB 0.184 19.185 19.000 0.003 0.000 1.056 164 A HN 0.915 nan 8.150 nan 0.000 0.499 165 E N -0.321 119.881 120.200 0.003 0.000 2.383 165 E HA 0.205 4.555 4.350 0.000 0.000 0.264 165 E C -0.137 176.465 176.600 0.003 0.000 1.050 165 E CA 0.059 56.461 56.400 0.003 0.000 0.896 165 E CB 0.149 29.851 29.700 0.003 0.000 0.982 165 E HN 0.570 nan 8.360 nan 0.000 0.424 166 K N -0.764 119.638 120.400 0.004 0.000 3.426 166 K HA -0.258 4.062 4.320 0.000 0.000 0.315 166 K C -0.595 176.008 176.600 0.004 0.000 1.293 166 K CA 0.650 56.939 56.287 0.004 0.000 0.955 166 K CB -1.607 30.895 32.500 0.003 0.000 1.238 166 K HN 0.485 nan 8.250 nan 0.000 0.441 167 A N 0.975 123.798 122.820 0.004 0.000 2.282 167 A HA 0.576 4.896 4.320 0.000 0.000 0.319 167 A C -0.009 177.578 177.584 0.006 0.000 1.121 167 A CA -0.665 51.375 52.037 0.005 0.000 0.836 167 A CB 0.824 19.826 19.000 0.005 0.000 1.146 167 A HN 0.258 nan 8.150 nan 0.000 0.494 168 L N 2.029 123.256 121.223 0.006 0.000 2.500 168 L HA 0.134 4.474 4.340 0.000 0.000 0.272 168 L C 0.372 177.247 176.870 0.009 0.000 1.149 168 L CA -0.001 54.843 54.840 0.007 0.000 0.897 168 L CB 0.201 42.264 42.059 0.007 0.000 1.178 168 L HN 0.760 nan 8.230 nan 0.000 0.473 169 K N 5.278 125.684 120.400 0.011 0.000 2.132 169 K HA 0.308 4.628 4.320 0.000 0.000 0.240 169 K C -2.247 174.362 176.600 0.016 0.000 1.036 169 K CA -1.307 54.988 56.287 0.013 0.000 0.888 169 K CB -0.021 32.487 32.500 0.014 0.000 1.071 169 K HN 0.471 nan 8.250 nan 0.000 0.502 170 P HA 0.143 nan 4.420 nan 0.000 0.286 170 P C -1.406 175.912 177.300 0.029 0.000 1.261 170 P CA -0.481 62.633 63.100 0.023 0.000 0.821 170 P CB 0.822 32.536 31.700 0.024 0.000 1.013 171 E N 1.200 121.418 120.200 0.029 0.000 2.197 171 E HA 0.423 4.773 4.350 0.000 0.000 0.281 171 E C -0.828 175.799 176.600 0.046 0.000 0.995 171 E CA -0.457 55.962 56.400 0.032 0.000 0.808 171 E CB 0.638 30.352 29.700 0.024 0.000 1.093 171 E HN 0.316 nan 8.360 nan 0.000 0.394 172 S N 3.078 118.811 115.700 0.055 0.000 2.689 172 S HA 0.484 4.954 4.470 0.000 0.000 0.306 172 S C -1.067 173.558 174.600 0.042 0.000 1.104 172 S CA -0.834 57.417 58.200 0.085 0.000 0.973 172 S CB 1.564 64.853 63.200 0.148 0.000 1.121 172 S HN 0.626 nan 8.310 nan 0.000 0.523 173 D N 0.068 120.491 120.400 0.037 0.000 2.609 173 D HA 0.546 5.186 4.640 0.000 0.000 0.239 173 D C -1.543 174.690 176.300 -0.113 0.000 1.229 173 D CA -0.342 53.644 54.000 -0.024 0.000 0.808 173 D CB 1.657 42.463 40.800 0.010 0.000 1.448 173 D HN 0.422 nan 8.370 nan 0.000 0.433 174 I N 0.695 121.184 120.570 -0.135 0.000 2.647 174 I HA 0.369 4.538 4.170 0.000 0.000 0.295 174 I C -0.260 175.773 176.117 -0.140 0.000 1.078 174 I CA -0.538 60.615 61.300 -0.245 0.000 1.048 174 I CB 2.514 40.329 38.000 -0.309 0.000 1.239 174 I HN 0.112 nan 8.210 nan 0.000 0.421 175 T N 4.133 118.509 114.554 -0.298 0.000 2.908 175 T HA 0.721 5.071 4.350 0.000 0.000 0.290 175 T C -0.959 173.479 174.700 -0.436 0.000 1.034 175 T CA -0.484 61.520 62.100 -0.159 0.000 1.010 175 T CB 1.498 70.321 68.868 -0.074 0.000 1.068 175 T HN 0.171 nan 8.240 nan 0.000 0.481 176 F N 0.955 120.902 119.950 -0.006 0.000 2.603 176 F HA 0.714 5.241 4.527 0.000 0.000 0.317 176 F C 0.330 176.129 175.800 -0.002 0.000 1.066 176 F CA -0.872 57.128 58.000 0.001 0.000 0.941 176 F CB 2.223 41.219 39.000 -0.006 0.000 1.291 176 F HN 0.611 nan 8.300 nan 0.000 0.472 177 S N 0.749 116.556 115.700 0.179 0.000 2.549 177 S HA 0.571 5.041 4.470 0.000 0.000 0.280 177 S C -1.387 173.245 174.600 0.053 0.000 1.109 177 S CA -1.069 57.182 58.200 0.085 0.000 0.905 177 S CB 2.193 65.419 63.200 0.044 0.000 1.081 177 S HN 0.693 nan 8.310 nan 0.000 0.477 178 K N 1.299 121.693 120.400 -0.011 0.000 2.183 178 K HA 0.363 4.683 4.320 0.000 0.000 0.274 178 K C -1.027 175.469 176.600 -0.174 0.000 1.009 178 K CA -0.440 55.796 56.287 -0.085 0.000 0.888 178 K CB 0.714 33.164 32.500 -0.083 0.000 1.078 178 K HN 0.618 nan 8.250 nan 0.000 0.459 179 Q N 1.996 121.573 119.800 -0.373 0.000 2.337 179 Q HA 0.331 4.671 4.340 0.000 0.000 0.266 179 Q C -0.979 174.617 176.000 -0.674 0.000 1.023 179 Q CA -0.547 54.940 55.803 -0.527 0.000 0.829 179 Q CB 2.377 30.722 28.738 -0.655 0.000 1.306 179 Q HN 0.633 nan 8.270 nan 0.000 0.449 180 T N 0.991 115.311 114.554 -0.389 0.000 2.855 180 T HA 0.778 5.128 4.350 0.000 0.000 0.281 180 T C -0.801 173.787 174.700 -0.186 0.000 1.007 180 T CA -0.605 61.322 62.100 -0.287 0.000 1.009 180 T CB 1.400 70.167 68.868 -0.168 0.000 0.983 180 T HN 0.561 nan 8.240 nan 0.000 0.455 181 A N 3.662 126.402 122.820 -0.133 0.000 2.357 181 A HA 0.644 4.964 4.320 0.000 0.000 0.295 181 A C -0.156 177.414 177.584 -0.023 0.000 1.121 181 A CA -0.933 51.096 52.037 -0.012 0.000 0.742 181 A CB 0.675 19.727 19.000 0.087 0.000 1.181 181 A HN 0.740 nan 8.150 nan 0.000 0.454 182 N N 0.718 119.420 118.700 0.002 0.000 2.493 182 N HA 0.413 5.153 4.740 0.000 0.000 0.275 182 N C -0.366 175.158 175.510 0.023 0.000 1.186 182 N CA -0.186 52.864 53.050 -0.001 0.000 0.978 182 N CB 1.755 40.243 38.487 0.002 0.000 1.184 182 N HN 0.346 nan 8.380 nan 0.000 0.487 183 V N 1.867 121.790 119.914 0.015 0.000 2.481 183 V HA 0.310 4.430 4.120 0.000 0.000 0.286 183 V C 0.483 176.596 176.094 0.031 0.000 1.042 183 V CA -0.330 61.990 62.300 0.033 0.000 0.928 183 V CB 1.276 33.115 31.823 0.026 0.000 0.986 183 V HN 0.511 nan 8.190 nan 0.000 0.462 184 K N 1.836 122.259 120.400 0.039 0.000 2.331 184 K HA 0.702 5.022 4.320 0.000 0.000 0.238 184 K C -0.741 175.878 176.600 0.032 0.000 1.058 184 K CA -0.701 55.605 56.287 0.033 0.000 0.871 184 K CB 2.128 34.648 32.500 0.034 0.000 1.292 184 K HN 0.627 nan 8.250 nan 0.000 0.470 185 T N 1.072 115.643 114.554 0.029 0.000 2.841 185 T HA 0.581 4.931 4.350 0.000 0.000 0.285 185 T C -0.094 174.622 174.700 0.025 0.000 0.991 185 T CA -0.554 61.564 62.100 0.030 0.000 0.966 185 T CB 0.899 69.787 68.868 0.034 0.000 0.962 185 T HN 0.297 nan 8.240 nan 0.000 0.438 186 I N 2.576 123.157 120.570 0.018 0.000 2.433 186 I HA 0.818 4.988 4.170 0.000 0.000 0.292 186 I C -0.048 176.074 176.117 0.008 0.000 1.001 186 I CA -0.636 60.663 61.300 -0.002 0.000 1.119 186 I CB 1.632 39.613 38.000 -0.032 0.000 1.289 186 I HN 0.834 nan 8.210 nan 0.000 0.438 187 A N 4.862 127.692 122.820 0.016 0.000 2.567 187 A HA 0.724 5.044 4.320 0.000 0.000 0.291 187 A C -1.589 176.095 177.584 0.165 0.000 1.048 187 A CA -0.601 51.488 52.037 0.088 0.000 0.661 187 A CB 1.470 20.555 19.000 0.142 0.000 1.288 187 A HN 0.963 nan 8.150 nan 0.000 0.424 188 H N -1.112 118.001 119.070 0.073 0.000 3.037 188 H HA 0.826 5.382 4.556 0.000 0.000 0.355 188 H C -1.290 174.095 175.328 0.096 0.000 1.263 188 H CA -1.047 55.006 56.048 0.008 0.000 1.129 188 H CB 1.440 31.150 29.762 -0.087 0.000 1.861 188 H HN 1.239 nan 8.280 nan 0.000 0.546 189 W N 0.810 122.105 121.300 -0.008 0.000 3.031 189 W HA 0.674 5.334 4.660 0.000 0.000 0.337 189 W C -2.206 174.248 176.519 -0.109 0.000 1.187 189 W CA -1.240 56.055 57.345 -0.083 0.000 1.166 189 W CB 0.909 30.362 29.460 -0.012 0.000 1.437 189 W HN 0.459 nan 8.180 nan 0.000 0.551 190 V N 1.491 121.498 119.914 0.155 0.000 2.735 190 V HA 0.350 4.470 4.120 0.000 0.000 0.310 190 V C -0.594 175.673 176.094 0.289 0.000 1.061 190 V CA -0.788 61.549 62.300 0.060 0.000 0.913 190 V CB 1.766 33.572 31.823 -0.029 0.000 1.005 190 V HN 0.619 nan 8.190 nan 0.000 0.428 191 Q N 1.873 121.828 119.800 0.259 0.000 2.333 191 Q HA 0.779 5.119 4.340 0.000 0.000 0.265 191 Q C -0.787 175.292 176.000 0.131 0.000 0.989 191 Q CA -0.420 55.539 55.803 0.261 0.000 0.842 191 Q CB 1.872 30.830 28.738 0.366 0.000 1.262 191 Q HN 1.000 nan 8.270 nan 0.000 0.451 192 A N 2.159 125.039 122.820 0.100 0.000 2.435 192 A HA 0.646 4.966 4.320 0.000 0.000 0.304 192 A C -0.571 177.046 177.584 0.055 0.000 1.064 192 A CA -0.664 51.413 52.037 0.066 0.000 0.727 192 A CB 1.607 20.640 19.000 0.056 0.000 1.284 192 A HN 0.795 nan 8.150 nan 0.000 0.415 193 S N 0.950 116.674 115.700 0.040 0.000 2.572 193 S HA 0.170 4.640 4.470 0.000 0.000 0.279 193 S C 1.049 175.666 174.600 0.029 0.000 1.341 193 S CA 0.246 58.465 58.200 0.031 0.000 1.043 193 S CB 0.743 63.956 63.200 0.020 0.000 0.887 193 S HN 0.872 nan 8.310 nan 0.000 0.516 194 R N 1.570 122.086 120.500 0.026 0.000 2.120 194 R HA -0.122 4.218 4.340 0.000 0.000 0.234 194 R C 2.187 178.498 176.300 0.017 0.000 1.123 194 R CA 1.657 57.772 56.100 0.025 0.000 0.975 194 R CB -0.274 30.041 30.300 0.024 0.000 0.866 194 R HN 0.867 nan 8.270 nan 0.000 0.446 195 Q N 0.192 119.999 119.800 0.011 0.000 1.921 195 Q HA -0.163 4.177 4.340 0.000 0.000 0.208 195 Q C 2.232 178.236 176.000 0.007 0.000 0.994 195 Q CA 1.833 57.639 55.803 0.006 0.000 0.857 195 Q CB -0.977 27.762 28.738 0.002 0.000 0.925 195 Q HN 0.210 nan 8.270 nan 0.000 0.421 196 V N 1.958 121.876 119.914 0.008 0.000 2.233 196 V HA -0.357 3.763 4.120 0.000 0.000 0.256 196 V C 2.613 178.712 176.094 0.009 0.000 1.069 196 V CA 2.524 64.828 62.300 0.006 0.000 1.054 196 V CB -0.781 31.047 31.823 0.009 0.000 0.664 196 V HN 0.393 nan 8.190 nan 0.000 0.453 197 M N -0.573 119.038 119.600 0.017 0.000 2.143 197 M HA -0.211 4.269 4.480 0.000 0.000 0.258 197 M C 1.918 178.229 176.300 0.017 0.000 1.071 197 M CA 1.862 57.174 55.300 0.021 0.000 1.088 197 M CB -1.413 31.205 32.600 0.029 0.000 1.360 197 M HN 0.463 nan 8.290 nan 0.000 0.404 198 D N 0.049 120.457 120.400 0.015 0.000 2.183 198 D HA -0.083 4.557 4.640 0.000 0.000 0.205 198 D C 1.534 177.838 176.300 0.007 0.000 0.962 198 D CA 0.884 54.892 54.000 0.012 0.000 0.849 198 D CB -0.169 40.638 40.800 0.012 0.000 0.978 198 D HN 0.322 nan 8.370 nan 0.000 0.488 199 D N 0.509 120.911 120.400 0.004 0.000 2.183 199 D HA 0.006 4.646 4.640 0.000 0.000 0.203 199 D C 0.603 176.901 176.300 -0.004 0.000 0.969 199 D CA 0.570 54.569 54.000 -0.001 0.000 0.842 199 D CB 0.222 41.020 40.800 -0.003 0.000 0.957 199 D HN 0.037 nan 8.370 nan 0.000 0.484 200 A N 1.004 123.822 122.820 -0.004 0.000 2.664 200 A HA 0.448 4.768 4.320 0.000 0.000 0.338 200 A C -1.796 175.787 177.584 -0.001 0.000 1.280 200 A CA -1.258 50.773 52.037 -0.009 0.000 0.809 200 A CB 1.147 20.135 19.000 -0.020 0.000 1.114 200 A HN -0.162 nan 8.150 nan 0.000 0.479 201 P HA -0.268 nan 4.420 nan 0.000 0.214 201 P C 1.856 179.168 177.300 0.019 0.000 1.164 201 P CA 2.010 65.116 63.100 0.011 0.000 0.942 201 P CB -0.134 31.571 31.700 0.008 0.000 0.791 202 M N -1.315 118.295 119.600 0.017 0.000 2.700 202 M HA -0.014 4.466 4.480 0.000 0.000 0.249 202 M C 1.541 177.872 176.300 0.051 0.000 1.082 202 M CA 1.482 56.802 55.300 0.033 0.000 1.077 202 M CB -1.995 30.621 32.600 0.026 0.000 1.477 202 M HN -0.060 nan 8.290 nan 0.000 0.529 203 L N 1.452 122.694 121.223 0.032 0.000 2.046 203 L HA -0.140 4.200 4.340 0.000 0.000 0.208 203 L C 2.596 179.525 176.870 0.098 0.000 1.077 203 L CA 2.071 56.937 54.840 0.044 0.000 0.747 203 L CB -0.893 41.174 42.059 0.013 0.000 0.896 203 L HN 0.564 nan 8.230 nan 0.000 0.432 204 Q N -1.199 118.645 119.800 0.073 0.000 2.020 204 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 204 Q C 2.398 178.449 176.000 0.085 0.000 0.982 204 Q CA 2.021 57.867 55.803 0.073 0.000 0.838 204 Q CB -0.260 28.509 28.738 0.052 0.000 0.899 204 Q HN 0.604 nan 8.270 nan 0.000 0.423 205 S N -0.728 115.020 115.700 0.080 0.000 2.381 205 S HA -0.270 4.200 4.470 0.000 0.000 0.230 205 S C 1.725 176.384 174.600 0.098 0.000 1.052 205 S CA 1.777 60.022 58.200 0.075 0.000 1.068 205 S CB -0.585 62.657 63.200 0.070 0.000 0.918 205 S HN 0.620 nan 8.310 nan 0.000 0.448 206 Y N 1.553 121.856 120.300 0.005 0.000 2.114 206 Y HA -0.047 4.503 4.550 0.000 0.000 0.284 206 Y C 2.054 177.958 175.900 0.008 0.000 1.143 206 Y CA 1.939 60.040 58.100 0.001 0.000 1.135 206 Y CB -0.404 38.054 38.460 -0.004 0.000 0.980 206 Y HN 0.284 nan 8.280 nan 0.000 0.499 207 I N 0.501 121.188 120.570 0.194 0.000 2.315 207 I HA -0.383 3.787 4.170 0.000 0.000 0.251 207 I C 1.958 178.080 176.117 0.008 0.000 1.125 207 I CA 1.205 62.562 61.300 0.094 0.000 1.392 207 I CB -0.541 37.519 38.000 0.100 0.000 1.065 207 I HN 0.400 nan 8.210 nan 0.000 0.424 208 N N 1.229 119.938 118.700 0.015 0.000 2.047 208 N HA -0.154 4.586 4.740 0.000 0.000 0.193 208 N C 1.549 177.050 175.510 -0.016 0.000 1.055 208 N CA 1.339 54.395 53.050 0.011 0.000 0.847 208 N CB -0.709 37.791 38.487 0.021 0.000 1.038 208 N HN 0.338 nan 8.380 nan 0.000 0.427 209 N N 1.090 119.754 118.700 -0.059 0.000 2.247 209 N HA -0.181 4.559 4.740 0.000 0.000 0.189 209 N C 1.769 177.217 175.510 -0.103 0.000 1.009 209 N CA 0.887 53.883 53.050 -0.090 0.000 0.872 209 N CB -0.174 38.218 38.487 -0.157 0.000 0.980 209 N HN 0.203 nan 8.380 nan 0.000 0.436 210 R N 0.605 121.007 120.500 -0.164 0.000 2.075 210 R HA 0.203 4.543 4.340 0.000 0.000 0.226 210 R C 2.283 178.631 176.300 0.081 0.000 1.114 210 R CA 0.485 56.522 56.100 -0.104 0.000 0.972 210 R CB -0.398 29.782 30.300 -0.200 0.000 0.869 210 R HN 0.180 nan 8.270 nan 0.000 0.437 211 L N -0.318 120.944 121.223 0.066 0.000 2.093 211 L HA -0.166 4.174 4.340 0.000 0.000 0.208 211 L C 2.244 179.277 176.870 0.271 0.000 1.085 211 L CA 0.894 55.843 54.840 0.182 0.000 0.755 211 L CB -0.439 41.640 42.059 0.034 0.000 0.904 211 L HN 0.221 nan 8.230 nan 0.000 0.435 212 M N -0.726 118.963 119.600 0.148 0.000 2.115 212 M HA -0.295 4.185 4.480 0.000 0.000 0.258 212 M C 2.476 178.839 176.300 0.106 0.000 1.071 212 M CA 2.128 57.494 55.300 0.110 0.000 1.100 212 M CB -1.177 31.467 32.600 0.075 0.000 1.292 212 M HN 0.210 nan 8.290 nan 0.000 0.415 213 Y N 0.978 121.274 120.300 -0.008 0.000 2.053 213 Y HA -0.186 4.364 4.550 0.000 0.000 0.277 213 Y C 2.348 178.236 175.900 -0.019 0.000 1.159 213 Y CA 2.194 60.280 58.100 -0.024 0.000 1.125 213 Y CB -1.117 37.316 38.460 -0.044 0.000 0.969 213 Y HN 0.283 nan 8.280 nan 0.000 0.492 214 G N 0.668 109.489 108.800 0.034 0.000 2.503 214 G HA2 -0.346 3.614 3.960 0.000 0.000 0.221 214 G HA3 -0.346 3.614 3.960 0.000 0.000 0.221 214 G C 1.701 176.456 174.900 -0.243 0.000 1.131 214 G CA 1.272 46.318 45.100 -0.090 0.000 0.756 214 G HN 0.537 nan 8.290 nan 0.000 0.572 215 L N 0.822 121.916 121.223 -0.215 0.000 1.988 215 L HA 0.136 4.476 4.340 0.000 0.000 0.207 215 L C 3.188 179.923 176.870 -0.225 0.000 1.071 215 L CA 2.185 56.843 54.840 -0.303 0.000 0.744 215 L CB -0.500 41.459 42.059 -0.166 0.000 0.893 215 L HN 0.220 nan 8.230 nan 0.000 0.433 216 A N -0.641 122.071 122.820 -0.181 0.000 2.032 216 A HA -0.241 4.079 4.320 0.000 0.000 0.221 216 A C 2.200 179.644 177.584 -0.233 0.000 1.165 216 A CA 2.057 53.992 52.037 -0.169 0.000 0.645 216 A CB -0.966 17.959 19.000 -0.125 0.000 0.807 216 A HN 0.510 nan 8.150 nan 0.000 0.453 217 L N -0.326 120.679 121.223 -0.363 0.000 1.994 217 L HA -0.137 4.203 4.340 0.000 0.000 0.208 217 L C 2.280 179.017 176.870 -0.221 0.000 1.071 217 L CA 2.002 56.621 54.840 -0.369 0.000 0.745 217 L CB -0.325 41.426 42.059 -0.513 0.000 0.892 217 L HN 0.186 nan 8.230 nan 0.000 0.431 218 K N -0.357 119.919 120.400 -0.208 0.000 2.211 218 K HA -0.210 4.110 4.320 0.000 0.000 0.203 218 K C 1.952 178.482 176.600 -0.116 0.000 1.050 218 K CA 1.206 57.403 56.287 -0.149 0.000 0.945 218 K CB -0.186 32.215 32.500 -0.164 0.000 0.732 218 K HN 0.553 nan 8.250 nan 0.000 0.451 219 E N 1.586 121.711 120.200 -0.125 0.000 2.038 219 E HA -0.213 4.137 4.350 0.000 0.000 0.195 219 E C 1.682 178.240 176.600 -0.070 0.000 1.000 219 E CA 1.159 57.508 56.400 -0.086 0.000 0.803 219 E CB 0.135 29.784 29.700 -0.085 0.000 0.750 219 E HN 0.258 nan 8.360 nan 0.000 0.448 220 E N -0.211 119.937 120.200 -0.088 0.000 2.048 220 E HA -0.227 4.123 4.350 0.000 0.000 0.202 220 E C 2.080 178.648 176.600 -0.054 0.000 1.021 220 E CA 1.148 57.504 56.400 -0.073 0.000 0.825 220 E CB -0.535 29.111 29.700 -0.089 0.000 0.756 220 E HN 0.489 nan 8.360 nan 0.000 0.454 221 G N 1.438 110.201 108.800 -0.062 0.000 2.624 221 G HA2 -0.357 3.603 3.960 0.000 0.000 0.221 221 G HA3 -0.357 3.603 3.960 0.000 0.000 0.221 221 G C 1.499 176.386 174.900 -0.021 0.000 1.169 221 G CA 1.249 46.323 45.100 -0.043 0.000 0.771 221 G HN 0.187 nan 8.290 nan 0.000 0.598 222 Q N 0.112 119.901 119.800 -0.019 0.000 1.965 222 Q HA 0.037 4.377 4.340 0.000 0.000 0.200 222 Q C 2.967 178.984 176.000 0.028 0.000 0.981 222 Q CA 0.962 56.769 55.803 0.006 0.000 0.834 222 Q CB -0.847 27.894 28.738 0.005 0.000 0.900 222 Q HN 0.550 nan 8.270 nan 0.000 0.426 223 L N 0.470 121.706 121.223 0.022 0.000 2.085 223 L HA -0.266 4.074 4.340 0.000 0.000 0.218 223 L C 2.446 179.355 176.870 0.065 0.000 1.080 223 L CA 1.172 56.038 54.840 0.045 0.000 0.776 223 L CB -0.622 41.441 42.059 0.007 0.000 0.891 223 L HN 0.243 nan 8.230 nan 0.000 0.437 224 L N -0.345 120.897 121.223 0.031 0.000 2.115 224 L HA 0.004 4.344 4.340 0.000 0.000 0.200 224 L C 1.260 178.154 176.870 0.040 0.000 1.094 224 L CA 1.474 56.336 54.840 0.036 0.000 0.769 224 L CB -0.381 41.679 42.059 0.002 0.000 0.931 224 L HN 0.367 nan 8.230 nan 0.000 0.455 225 N N 1.089 119.801 118.700 0.021 0.000 2.389 225 N HA 0.053 4.793 4.740 0.000 0.000 0.237 225 N C 0.436 175.956 175.510 0.018 0.000 1.148 225 N CA 0.141 53.201 53.050 0.016 0.000 0.854 225 N CB 0.039 38.529 38.487 0.006 0.000 1.115 225 N HN 0.268 nan 8.380 nan 0.000 0.492 226 G N 1.214 110.034 108.800 0.033 0.000 2.576 226 G HA2 -0.138 3.822 3.960 0.000 0.000 0.291 226 G HA3 -0.138 3.822 3.960 0.000 0.000 0.291 226 G C 1.140 176.057 174.900 0.028 0.000 0.782 226 G CA -0.225 44.897 45.100 0.038 0.000 1.886 226 G HN 0.188 nan 8.290 nan 0.000 0.493 227 D N 3.110 123.521 120.400 0.018 0.000 2.653 227 D HA -0.303 4.337 4.640 0.000 0.000 0.199 227 D C 2.117 178.425 176.300 0.014 0.000 1.042 227 D CA 2.977 56.984 54.000 0.012 0.000 0.876 227 D CB -0.332 40.474 40.800 0.011 0.000 1.010 227 D HN 0.976 nan 8.370 nan 0.000 0.473 228 G N -1.782 107.030 108.800 0.021 0.000 2.218 228 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 228 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 228 G C 0.475 175.385 174.900 0.018 0.000 0.994 228 G CA 0.690 45.803 45.100 0.022 0.000 0.637 228 G HN 0.593 nan 8.290 nan 0.000 0.505 229 T N 0.997 115.560 114.554 0.015 0.000 2.910 229 T HA 0.539 4.889 4.350 0.000 0.000 0.293 229 T C 1.706 176.414 174.700 0.014 0.000 1.015 229 T CA 1.116 63.223 62.100 0.013 0.000 1.094 229 T CB 1.045 69.919 68.868 0.010 0.000 0.968 229 T HN 1.779 nan 8.240 nan 0.000 0.521 230 G N 3.075 111.882 108.800 0.013 0.000 2.704 230 G HA2 -0.349 3.611 3.960 0.000 0.000 0.344 230 G HA3 -0.349 3.611 3.960 0.000 0.000 0.344 230 G C 0.732 175.642 174.900 0.016 0.000 1.200 230 G CA 1.029 46.137 45.100 0.014 0.000 0.962 230 G HN 0.774 nan 8.290 nan 0.000 0.552 231 D N 1.446 121.857 120.400 0.018 0.000 2.423 231 D HA 0.053 4.693 4.640 0.000 0.000 0.212 231 D C 0.711 177.026 176.300 0.025 0.000 1.060 231 D CA -0.151 53.862 54.000 0.021 0.000 0.872 231 D CB -0.088 40.724 40.800 0.021 0.000 1.012 231 D HN 0.375 nan 8.370 nan 0.000 0.503 232 N N 2.007 120.721 118.700 0.023 0.000 2.232 232 N HA -0.075 4.665 4.740 0.000 0.000 0.251 232 N C 0.618 176.150 175.510 0.037 0.000 1.242 232 N CA 0.479 53.544 53.050 0.025 0.000 0.837 232 N CB 1.108 39.607 38.487 0.020 0.000 1.079 232 N HN 0.175 nan 8.380 nan 0.000 0.461 233 L N 1.216 122.466 121.223 0.045 0.000 2.479 233 L HA 0.011 4.351 4.340 0.000 0.000 0.270 233 L C 1.311 178.234 176.870 0.088 0.000 1.236 233 L CA 0.269 55.151 54.840 0.071 0.000 0.823 233 L CB 0.294 42.399 42.059 0.076 0.000 1.098 233 L HN 0.337 nan 8.230 nan 0.000 0.500 234 E N 1.366 121.646 120.200 0.133 0.000 2.001 234 E HA 0.198 4.548 4.350 0.000 0.000 0.279 234 E C -0.123 176.612 176.600 0.225 0.000 1.045 234 E CA -0.237 56.244 56.400 0.135 0.000 0.833 234 E CB 1.252 31.046 29.700 0.157 0.000 1.077 234 E HN 0.691 nan 8.360 nan 0.000 0.397 235 G N 2.647 111.524 108.800 0.129 0.000 2.451 235 G HA2 0.227 4.187 3.960 0.000 0.000 0.303 235 G HA3 0.227 4.187 3.960 0.000 0.000 0.303 235 G C 1.257 176.204 174.900 0.078 0.000 1.166 235 G CA -0.556 44.641 45.100 0.161 0.000 0.884 235 G HN 0.543 nan 8.290 nan 0.000 0.514 236 L N 0.650 121.983 121.223 0.183 0.000 2.026 236 L HA -0.326 4.014 4.340 0.000 0.000 0.231 236 L C 2.676 179.561 176.870 0.026 0.000 1.095 236 L CA 1.816 56.742 54.840 0.144 0.000 0.810 236 L CB -0.428 41.781 42.059 0.251 0.000 0.909 236 L HN 0.505 nan 8.230 nan 0.000 0.444 237 N N -0.234 118.492 118.700 0.044 0.000 2.258 237 N HA -0.219 4.521 4.740 0.000 0.000 0.187 237 N C 1.766 177.259 175.510 -0.028 0.000 1.012 237 N CA 1.477 54.532 53.050 0.009 0.000 0.870 237 N CB -0.209 38.285 38.487 0.011 0.000 0.977 237 N HN 0.326 nan 8.380 nan 0.000 0.434 238 K N 1.013 121.387 120.400 -0.044 0.000 2.044 238 K HA 0.075 4.395 4.320 0.000 0.000 0.204 238 K C 1.890 178.435 176.600 -0.092 0.000 1.045 238 K CA 0.632 56.886 56.287 -0.055 0.000 0.951 238 K CB -0.462 32.013 32.500 -0.041 0.000 0.738 238 K HN -0.145 nan 8.250 nan 0.000 0.443 239 V N 2.054 121.861 119.914 -0.177 0.000 2.282 239 V HA -0.158 3.962 4.120 0.000 0.000 0.249 239 V C 1.352 177.362 176.094 -0.141 0.000 1.057 239 V CA 1.297 63.459 62.300 -0.229 0.000 1.032 239 V CB -1.295 30.200 31.823 -0.547 0.000 0.645 239 V HN 0.481 nan 8.190 nan 0.000 0.447 240 A N 0.568 123.316 122.820 -0.119 0.000 2.613 240 A HA 0.143 4.463 4.320 0.000 0.000 0.230 240 A C 0.702 178.254 177.584 -0.052 0.000 1.051 240 A CA 0.655 52.648 52.037 -0.073 0.000 0.754 240 A CB -0.361 18.613 19.000 -0.042 0.000 0.979 240 A HN 0.483 nan 8.150 nan 0.000 0.510 241 T N 2.129 116.658 114.554 -0.042 0.000 2.832 241 T HA 0.491 4.840 4.350 0.000 0.000 0.296 241 T C 0.700 175.393 174.700 -0.011 0.000 0.968 241 T CA 0.340 62.422 62.100 -0.031 0.000 1.107 241 T CB 0.986 69.833 68.868 -0.035 0.000 0.916 241 T HN 1.164 nan 8.240 nan 0.000 0.517 242 A N 3.072 125.886 122.820 -0.010 0.000 2.483 242 A HA 0.267 4.587 4.320 0.000 0.000 0.238 242 A C -0.028 177.586 177.584 0.050 0.000 1.070 242 A CA -0.366 51.678 52.037 0.012 0.000 0.770 242 A CB -0.290 18.709 19.000 -0.001 0.000 1.008 242 A HN 0.817 nan 8.150 nan 0.000 0.497 243 Y N 1.269 121.545 120.300 -0.040 0.000 2.597 243 Y HA 0.143 4.693 4.550 0.000 0.000 0.336 243 Y C 0.474 176.379 175.900 0.008 0.000 1.216 243 Y CA 0.320 58.426 58.100 0.011 0.000 1.463 243 Y CB 0.494 38.978 38.460 0.040 0.000 1.303 243 Y HN 0.698 nan 8.280 nan 0.000 0.576 244 D N 4.034 123.978 120.400 -0.760 0.000 2.453 244 D HA 0.085 4.725 4.640 0.000 0.000 0.223 244 D C 0.783 176.686 176.300 -0.662 0.000 1.183 244 D CA 0.176 53.837 54.000 -0.565 0.000 0.933 244 D CB 0.573 41.134 40.800 -0.399 0.000 1.038 244 D HN 0.765 nan 8.370 nan 0.000 0.513 245 T N 0.985 115.371 114.554 -0.279 0.000 2.802 245 T HA -0.245 4.105 4.350 0.000 0.000 0.269 245 T C 1.933 176.567 174.700 -0.110 0.000 1.062 245 T CA 1.508 63.563 62.100 -0.075 0.000 1.133 245 T CB -0.101 68.772 68.868 0.008 0.000 0.852 245 T HN 0.428 nan 8.240 nan 0.000 0.485 246 S N 1.073 116.676 115.700 -0.162 0.000 2.374 246 S HA -0.088 4.382 4.470 0.000 0.000 0.227 246 S C 1.955 176.456 174.600 -0.166 0.000 1.037 246 S CA 1.004 59.125 58.200 -0.132 0.000 1.024 246 S CB -0.502 62.626 63.200 -0.121 0.000 0.861 246 S HN 0.563 nan 8.310 nan 0.000 0.456 247 L N 1.190 122.254 121.223 -0.265 0.000 2.201 247 L HA -0.016 4.324 4.340 0.000 0.000 0.212 247 L C 0.695 177.278 176.870 -0.478 0.000 1.105 247 L CA 0.197 54.804 54.840 -0.389 0.000 0.775 247 L CB -0.896 40.884 42.059 -0.465 0.000 0.913 247 L HN 0.278 nan 8.230 nan 0.000 0.440 248 N N 1.205 119.787 118.700 -0.196 0.000 2.407 248 N HA 0.220 4.960 4.740 0.000 0.000 0.250 248 N C -0.155 175.352 175.510 -0.004 0.000 1.236 248 N CA 0.522 53.570 53.050 -0.003 0.000 0.879 248 N CB 0.784 39.350 38.487 0.131 0.000 1.088 248 N HN 0.139 nan 8.380 nan 0.000 0.450 249 A N 0.648 123.519 122.820 0.086 0.000 2.413 249 A HA 0.548 4.868 4.320 0.000 0.000 0.307 249 A C -0.237 177.398 177.584 0.085 0.000 1.087 249 A CA -0.876 51.203 52.037 0.069 0.000 0.750 249 A CB 0.527 19.574 19.000 0.078 0.000 1.296 249 A HN 0.574 nan 8.150 nan 0.000 0.423 250 T N 0.415 115.005 114.554 0.059 0.000 2.750 250 T HA 0.395 4.745 4.350 0.000 0.000 0.277 250 T C 1.038 175.779 174.700 0.068 0.000 0.996 250 T CA 0.746 62.880 62.100 0.058 0.000 1.195 250 T CB -0.350 68.543 68.868 0.041 0.000 0.963 250 T HN 2.416 nan 8.240 nan 0.000 0.516 251 G N 2.612 111.457 108.800 0.076 0.000 2.368 251 G HA2 -0.137 3.823 3.960 0.000 0.000 0.290 251 G HA3 -0.137 3.823 3.960 0.000 0.000 0.290 251 G C -0.594 174.364 174.900 0.097 0.000 1.098 251 G CA -0.540 44.607 45.100 0.078 0.000 1.073 251 G HN 0.859 nan 8.290 nan 0.000 0.511 252 D N 0.223 120.697 120.400 0.123 0.000 2.248 252 D HA 0.638 5.278 4.640 0.000 0.000 0.246 252 D C 1.131 177.519 176.300 0.147 0.000 1.027 252 D CA 0.507 54.594 54.000 0.144 0.000 0.853 252 D CB 1.586 42.508 40.800 0.203 0.000 1.243 252 D HN 0.451 nan 8.370 nan 0.000 0.462 253 T N -0.993 113.648 114.554 0.146 0.000 2.849 253 T HA 0.238 4.588 4.350 0.000 0.000 0.284 253 T C 1.393 176.219 174.700 0.210 0.000 1.004 253 T CA -0.487 61.713 62.100 0.167 0.000 1.021 253 T CB 1.134 70.103 68.868 0.168 0.000 1.013 253 T HN 0.279 nan 8.240 nan 0.000 0.527 254 R N 1.112 121.772 120.500 0.265 0.000 2.117 254 R HA -0.116 4.224 4.340 0.000 0.000 0.243 254 R C 2.731 179.226 176.300 0.325 0.000 1.143 254 R CA 1.402 57.749 56.100 0.412 0.000 0.968 254 R CB -1.078 29.522 30.300 0.501 0.000 0.863 254 R HN 0.826 nan 8.270 nan 0.000 0.444 255 A N 1.579 124.587 122.820 0.314 0.000 1.933 255 A HA -0.212 4.108 4.320 0.000 0.000 0.218 255 A C 1.493 179.316 177.584 0.399 0.000 1.175 255 A CA 1.917 54.183 52.037 0.381 0.000 0.628 255 A CB -0.424 18.814 19.000 0.396 0.000 0.814 255 A HN 0.211 nan 8.150 nan 0.000 0.444 256 D N -0.025 120.511 120.400 0.227 0.000 2.123 256 D HA -0.139 4.501 4.640 0.000 0.000 0.196 256 D C 1.770 177.895 176.300 -0.293 0.000 0.992 256 D CA 1.389 55.376 54.000 -0.023 0.000 0.833 256 D CB -0.228 40.558 40.800 -0.024 0.000 0.954 256 D HN 0.548 nan 8.370 nan 0.000 0.455 257 I N 0.094 120.618 120.570 -0.077 0.000 2.113 257 I HA -0.248 3.922 4.170 0.000 0.000 0.238 257 I C 1.899 177.840 176.117 -0.293 0.000 1.070 257 I CA 0.683 61.921 61.300 -0.102 0.000 1.332 257 I CB -0.297 37.531 38.000 -0.287 0.000 1.044 257 I HN -0.003 nan 8.210 nan 0.000 0.402 258 I N 1.437 121.795 120.570 -0.354 0.000 2.236 258 I HA -0.315 3.855 4.170 0.000 0.000 0.249 258 I C 2.692 178.738 176.117 -0.118 0.000 1.102 258 I CA 1.767 62.874 61.300 -0.321 0.000 1.365 258 I CB -0.936 37.048 38.000 -0.025 0.000 1.051 258 I HN 0.196 nan 8.210 nan 0.000 0.420 259 A N -0.302 122.417 122.820 -0.170 0.000 1.845 259 A HA -0.243 4.077 4.320 0.000 0.000 0.215 259 A C 2.277 179.716 177.584 -0.241 0.000 1.195 259 A CA 1.787 53.480 52.037 -0.573 0.000 0.616 259 A CB -0.990 17.329 19.000 -1.134 0.000 0.832 259 A HN 0.453 nan 8.150 nan 0.000 0.443 260 H N -0.052 118.978 119.070 -0.067 0.000 2.321 260 H HA -0.182 4.374 4.556 0.000 0.000 0.295 260 H C 2.537 178.015 175.328 0.250 0.000 1.102 260 H CA 1.655 57.779 56.048 0.127 0.000 1.266 260 H CB -0.906 29.012 29.762 0.259 0.000 1.363 260 H HN 0.521 nan 8.280 nan 0.000 0.492 261 A N 1.128 124.164 122.820 0.360 0.000 1.877 261 A HA -0.134 4.186 4.320 0.000 0.000 0.216 261 A C 2.753 180.435 177.584 0.163 0.000 1.186 261 A CA 1.539 53.769 52.037 0.323 0.000 0.620 261 A CB -0.904 18.186 19.000 0.150 0.000 0.822 261 A HN 0.349 nan 8.150 nan 0.000 0.443 262 I N -1.533 119.089 120.570 0.086 0.000 2.315 262 I HA -0.314 3.856 4.170 0.000 0.000 0.251 262 I C 2.487 178.651 176.117 0.079 0.000 1.125 262 I CA 1.991 63.330 61.300 0.064 0.000 1.392 262 I CB -0.478 37.541 38.000 0.032 0.000 1.065 262 I HN 0.613 nan 8.210 nan 0.000 0.424 263 Y N 1.759 122.060 120.300 0.003 0.000 2.109 263 Y HA -0.298 4.252 4.550 0.000 0.000 0.285 263 Y C 2.680 178.594 175.900 0.024 0.000 1.131 263 Y CA 1.818 59.918 58.100 0.002 0.000 1.121 263 Y CB -0.883 37.576 38.460 -0.002 0.000 0.987 263 Y HN 0.116 nan 8.280 nan 0.000 0.495 264 Q N -0.092 119.506 119.800 -0.337 0.000 2.290 264 Q HA -0.219 4.121 4.340 0.000 0.000 0.211 264 Q C 2.010 177.825 176.000 -0.307 0.000 0.991 264 Q CA 2.509 58.061 55.803 -0.418 0.000 0.893 264 Q CB -0.337 28.344 28.738 -0.095 0.000 0.913 264 Q HN 0.479 nan 8.270 nan 0.000 0.428 265 V N -0.052 119.761 119.914 -0.169 0.000 2.490 265 V HA -0.249 3.871 4.120 0.000 0.000 0.250 265 V C 2.133 178.166 176.094 -0.101 0.000 1.061 265 V CA 2.088 64.329 62.300 -0.098 0.000 1.064 265 V CB -0.748 31.049 31.823 -0.043 0.000 0.670 265 V HN 0.487 nan 8.190 nan 0.000 0.461 266 T N -0.156 114.293 114.554 -0.175 0.000 2.803 266 T HA -0.213 4.137 4.350 0.000 0.000 0.269 266 T C 1.613 176.229 174.700 -0.141 0.000 1.052 266 T CA 1.441 63.466 62.100 -0.125 0.000 1.136 266 T CB -0.295 68.521 68.868 -0.086 0.000 0.864 266 T HN 0.629 nan 8.240 nan 0.000 0.467 267 E N 1.168 121.213 120.200 -0.258 0.000 2.472 267 E HA -0.071 4.279 4.350 0.000 0.000 0.200 267 E C 2.276 178.838 176.600 -0.062 0.000 1.046 267 E CA 0.967 57.267 56.400 -0.166 0.000 0.871 267 E CB -0.084 29.485 29.700 -0.218 0.000 0.806 267 E HN 0.597 nan 8.360 nan 0.000 0.533 268 S N 0.048 115.741 115.700 -0.011 0.000 2.470 268 S HA -0.036 4.434 4.470 0.000 0.000 0.222 268 S C 0.899 175.603 174.600 0.172 0.000 1.024 268 S CA 0.560 58.824 58.200 0.107 0.000 0.931 268 S CB 0.410 63.703 63.200 0.156 0.000 0.791 268 S HN 0.140 nan 8.310 nan 0.000 0.513 269 E N -1.192 119.046 120.200 0.063 0.000 4.092 269 E HA -0.067 4.283 4.350 0.000 0.000 0.347 269 E C -1.199 175.216 176.600 -0.308 0.000 0.725 269 E CA 0.369 56.698 56.400 -0.119 0.000 1.392 269 E CB -1.925 27.653 29.700 -0.203 0.000 1.719 269 E HN 0.624 nan 8.360 nan 0.000 0.383 270 F N -0.160 119.764 119.950 -0.043 0.000 2.593 270 F HA 0.636 5.163 4.527 0.000 0.000 0.320 270 F C 0.837 176.612 175.800 -0.041 0.000 1.060 270 F CA -0.324 57.654 58.000 -0.038 0.000 0.940 270 F CB 1.679 40.651 39.000 -0.048 0.000 1.268 270 F HN -0.061 nan 8.300 nan 0.000 0.475 271 S N 0.829 116.626 115.700 0.161 0.000 2.617 271 S HA 0.855 5.325 4.470 0.000 0.000 0.283 271 S C -0.217 174.425 174.600 0.070 0.000 1.189 271 S CA -0.828 57.424 58.200 0.088 0.000 1.036 271 S CB 1.517 64.757 63.200 0.066 0.000 1.014 271 S HN 0.889 nan 8.310 nan 0.000 0.522 272 A N 1.312 124.159 122.820 0.045 0.000 2.346 272 A HA 0.579 4.899 4.320 0.000 0.000 0.252 272 A C 1.071 178.691 177.584 0.061 0.000 1.089 272 A CA -0.074 51.977 52.037 0.023 0.000 0.797 272 A CB 0.107 19.130 19.000 0.038 0.000 1.047 272 A HN 1.591 nan 8.150 nan 0.000 0.494 273 S N -0.905 114.850 115.700 0.092 0.000 2.687 273 S HA 0.540 5.010 4.470 0.000 0.000 0.247 273 S C 0.474 175.181 174.600 0.179 0.000 1.050 273 S CA 0.507 58.788 58.200 0.135 0.000 1.063 273 S CB -0.037 63.249 63.200 0.144 0.000 1.039 273 S HN 2.190 nan 8.310 nan 0.000 0.580 274 G N 0.712 109.662 108.800 0.250 0.000 2.489 274 G HA2 0.536 4.496 3.960 0.000 0.000 0.291 274 G HA3 0.536 4.496 3.960 0.000 0.000 0.291 274 G C -2.012 173.038 174.900 0.249 0.000 1.487 274 G CA -0.920 44.301 45.100 0.202 0.000 0.795 274 G HN 0.284 nan 8.290 nan 0.000 0.513 275 I N 0.498 121.126 120.570 0.096 0.000 2.436 275 I HA 0.433 4.603 4.170 0.000 0.000 0.289 275 I C -0.418 175.697 176.117 -0.003 0.000 1.010 275 I CA -1.163 60.190 61.300 0.089 0.000 1.098 275 I CB 2.284 40.299 38.000 0.026 0.000 1.266 275 I HN 0.152 nan 8.210 nan 0.000 0.434 276 V N 7.426 127.379 119.914 0.065 0.000 2.257 276 V HA 0.395 4.515 4.120 0.000 0.000 0.269 276 V C 0.163 176.302 176.094 0.074 0.000 1.040 276 V CA -0.256 62.041 62.300 -0.005 0.000 0.813 276 V CB 0.535 32.335 31.823 -0.039 0.000 1.065 276 V HN 0.507 nan 8.190 nan 0.000 0.457 277 L N 2.638 123.878 121.223 0.029 0.000 2.335 277 L HA 0.621 4.961 4.340 0.000 0.000 0.268 277 L C 0.504 177.419 176.870 0.075 0.000 1.016 277 L CA -0.731 54.180 54.840 0.118 0.000 0.805 277 L CB 1.056 43.194 42.059 0.132 0.000 1.311 277 L HN 0.433 nan 8.230 nan 0.000 0.456 278 N N 0.702 119.465 118.700 0.105 0.000 2.472 278 N HA 0.160 4.900 4.740 0.000 0.000 0.277 278 N C -2.078 173.489 175.510 0.096 0.000 1.081 278 N CA -1.635 51.457 53.050 0.071 0.000 0.973 278 N CB 1.882 40.403 38.487 0.056 0.000 1.105 278 N HN 0.221 nan 8.380 nan 0.000 0.470 279 P HA -0.210 nan 4.420 nan 0.000 0.220 279 P C 1.284 178.663 177.300 0.131 0.000 1.155 279 P CA 1.495 64.668 63.100 0.122 0.000 0.880 279 P CB 0.263 31.994 31.700 0.051 0.000 0.790 280 R N -0.552 119.985 120.500 0.063 0.000 2.062 280 R HA -0.121 4.219 4.340 0.000 0.000 0.231 280 R C 1.894 178.235 176.300 0.068 0.000 1.136 280 R CA 1.751 57.873 56.100 0.036 0.000 0.948 280 R CB -1.044 29.255 30.300 -0.002 0.000 0.845 280 R HN 0.231 nan 8.270 nan 0.000 0.430 281 D N -0.171 120.250 120.400 0.035 0.000 2.116 281 D HA -0.267 4.373 4.640 0.000 0.000 0.193 281 D C 1.573 177.929 176.300 0.094 0.000 0.998 281 D CA 1.008 54.987 54.000 -0.034 0.000 0.836 281 D CB -0.550 40.165 40.800 -0.143 0.000 0.951 281 D HN 0.439 nan 8.370 nan 0.000 0.449 282 W N 1.179 122.449 121.300 -0.050 0.000 2.318 282 W HA -0.331 4.329 4.660 0.000 0.000 0.313 282 W C 2.383 178.867 176.519 -0.058 0.000 1.221 282 W CA 1.674 58.985 57.345 -0.056 0.000 1.266 282 W CB -0.326 29.112 29.460 -0.037 0.000 1.150 282 W HN 0.148 nan 8.180 nan 0.000 0.496 283 H N 0.847 119.806 119.070 -0.186 0.000 2.253 283 H HA -0.215 4.341 4.556 0.000 0.000 0.296 283 H C 2.103 177.268 175.328 -0.273 0.000 1.074 283 H CA 2.766 58.630 56.048 -0.306 0.000 1.263 283 H CB -0.813 28.872 29.762 -0.127 0.000 1.363 283 H HN -0.019 nan 8.280 nan 0.000 0.489 284 N N 0.168 118.822 118.700 -0.076 0.000 2.334 284 N HA -0.146 4.594 4.740 0.000 0.000 0.187 284 N C 1.975 177.381 175.510 -0.173 0.000 1.016 284 N CA 1.400 54.382 53.050 -0.114 0.000 0.879 284 N CB -0.060 38.406 38.487 -0.035 0.000 0.965 284 N HN 0.501 nan 8.380 nan 0.000 0.438 285 I N 0.508 120.945 120.570 -0.221 0.000 2.333 285 I HA -0.120 4.050 4.170 0.000 0.000 0.246 285 I C 2.260 178.070 176.117 -0.513 0.000 1.106 285 I CA 0.420 61.593 61.300 -0.212 0.000 1.411 285 I CB -0.153 37.820 38.000 -0.046 0.000 1.082 285 I HN 0.019 nan 8.210 nan 0.000 0.420 286 A N 0.925 123.201 122.820 -0.906 0.000 1.898 286 A HA -0.083 4.237 4.320 0.000 0.000 0.216 286 A C 1.974 179.251 177.584 -0.511 0.000 1.181 286 A CA 1.084 52.477 52.037 -1.073 0.000 0.620 286 A CB -0.749 17.564 19.000 -1.146 0.000 0.819 286 A HN 0.404 nan 8.150 nan 0.000 0.442 287 L N 0.202 121.152 121.223 -0.455 0.000 2.713 287 L HA 0.185 4.525 4.340 0.000 0.000 0.245 287 L C 0.224 177.110 176.870 0.025 0.000 1.169 287 L CA -0.367 54.312 54.840 -0.268 0.000 0.962 287 L CB -0.671 41.179 42.059 -0.347 0.000 1.161 287 L HN 0.319 nan 8.230 nan 0.000 0.427 288 L N 1.396 122.652 121.223 0.056 0.000 2.410 288 L HA 0.122 4.462 4.340 0.000 0.000 0.273 288 L C 0.276 177.238 176.870 0.153 0.000 1.144 288 L CA 0.342 55.258 54.840 0.126 0.000 0.863 288 L CB 0.483 42.660 42.059 0.196 0.000 1.140 288 L HN 0.225 nan 8.230 nan 0.000 0.463 289 K N 2.313 122.749 120.400 0.060 0.000 2.185 289 K HA 0.372 4.692 4.320 0.000 0.000 0.240 289 K C -0.995 175.581 176.600 -0.038 0.000 0.983 289 K CA -0.920 55.342 56.287 -0.043 0.000 0.873 289 K CB 1.418 33.837 32.500 -0.136 0.000 1.118 289 K HN 0.566 nan 8.250 nan 0.000 0.441 290 D N -0.564 119.791 120.400 -0.076 0.000 2.487 290 D HA 0.082 4.723 4.640 0.000 0.000 0.262 290 D C 0.321 176.587 176.300 -0.057 0.000 1.130 290 D CA -0.573 53.395 54.000 -0.053 0.000 1.038 290 D CB 0.320 41.084 40.800 -0.058 0.000 1.142 290 D HN 0.303 nan 8.370 nan 0.000 0.575 291 N N -0.722 117.955 118.700 -0.038 0.000 2.430 291 N HA -0.115 4.625 4.740 0.000 0.000 0.186 291 N C 0.880 176.361 175.510 -0.048 0.000 1.032 291 N CA 0.814 53.843 53.050 -0.035 0.000 0.893 291 N CB 0.050 38.524 38.487 -0.021 0.000 0.957 291 N HN 0.385 nan 8.380 nan 0.000 0.442 292 E N -1.196 118.967 120.200 -0.062 0.000 2.385 292 E HA 0.136 4.486 4.350 0.000 0.000 0.194 292 E C 1.164 177.704 176.600 -0.101 0.000 1.013 292 E CA 0.538 56.895 56.400 -0.071 0.000 0.866 292 E CB 0.153 29.813 29.700 -0.066 0.000 0.832 292 E HN 0.348 nan 8.360 nan 0.000 0.500 293 G N 1.666 110.385 108.800 -0.135 0.000 2.144 293 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 293 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 293 G C 0.253 174.950 174.900 -0.337 0.000 0.988 293 G CA -0.288 44.689 45.100 -0.205 0.000 0.659 293 G HN -0.012 nan 8.290 nan 0.000 0.522 294 R N -0.469 119.865 120.500 -0.276 0.000 2.528 294 R HA 0.512 4.852 4.340 0.000 0.000 0.271 294 R C -0.320 175.776 176.300 -0.339 0.000 1.056 294 R CA -0.610 55.313 56.100 -0.295 0.000 1.117 294 R CB 0.361 30.575 30.300 -0.143 0.000 1.085 294 R HN 0.270 nan 8.270 nan 0.000 0.530 295 Y N 1.791 122.053 120.300 -0.063 0.000 2.365 295 Y HA 0.073 4.623 4.550 0.000 0.000 0.340 295 Y C 1.817 177.683 175.900 -0.056 0.000 1.016 295 Y CA -0.661 57.404 58.100 -0.059 0.000 1.196 295 Y CB 0.705 39.112 38.460 -0.088 0.000 1.167 295 Y HN 0.339 nan 8.280 nan 0.000 0.509 296 I N 1.601 122.227 120.570 0.093 0.000 2.361 296 I HA -0.259 3.911 4.170 0.000 0.000 0.251 296 I C 1.318 177.305 176.117 -0.218 0.000 1.133 296 I CA 1.505 62.746 61.300 -0.099 0.000 1.413 296 I CB -1.010 36.873 38.000 -0.196 0.000 1.073 296 I HN 0.610 nan 8.210 nan 0.000 0.424 297 F N 0.670 120.587 119.950 -0.054 0.000 2.383 297 F HA 0.420 4.947 4.527 0.000 0.000 0.287 297 F C 1.394 177.145 175.800 -0.080 0.000 1.069 297 F CA 0.399 58.346 58.000 -0.089 0.000 1.402 297 F CB -0.051 38.865 39.000 -0.140 0.000 1.116 297 F HN 0.043 nan 8.300 nan 0.000 0.549 298 G N -0.191 108.667 108.800 0.097 0.000 2.552 298 G HA2 0.446 4.406 3.960 0.000 0.000 0.288 298 G HA3 0.446 4.406 3.960 0.000 0.000 0.288 298 G C -0.542 174.335 174.900 -0.038 0.000 1.358 298 G CA -0.443 44.652 45.100 -0.008 0.000 1.305 298 G HN 0.308 nan 8.290 nan 0.000 0.602 299 G N 2.480 111.304 108.800 0.039 0.000 2.353 299 G HA2 0.392 4.352 3.960 0.000 0.000 0.239 299 G HA3 0.392 4.352 3.960 0.000 0.000 0.239 299 G C -0.523 174.358 174.900 -0.032 0.000 1.295 299 G CA -0.605 44.553 45.100 0.096 0.000 0.884 299 G HN 0.408 nan 8.290 nan 0.000 0.537 300 P HA -0.302 nan 4.420 nan 0.000 0.225 300 P C 1.775 178.991 177.300 -0.140 0.000 1.155 300 P CA 1.418 64.427 63.100 -0.152 0.000 0.863 300 P CB 0.222 31.914 31.700 -0.013 0.000 0.774 301 Q N -1.200 118.556 119.800 -0.075 0.000 2.096 301 Q HA -0.034 4.306 4.340 0.000 0.000 0.208 301 Q C 0.843 176.816 176.000 -0.046 0.000 0.993 301 Q CA 1.825 57.601 55.803 -0.045 0.000 0.862 301 Q CB -0.505 28.221 28.738 -0.021 0.000 0.915 301 Q HN 0.335 nan 8.270 nan 0.000 0.416 302 A N -1.844 120.934 122.820 -0.071 0.000 2.594 302 A HA 0.528 4.848 4.320 0.000 0.000 0.296 302 A C -1.352 176.206 177.584 -0.044 0.000 1.061 302 A CA -0.890 51.143 52.037 -0.007 0.000 0.689 302 A CB 0.395 19.423 19.000 0.047 0.000 1.280 302 A HN 0.079 nan 8.150 nan 0.000 0.406 303 F N 1.136 121.022 119.950 -0.107 0.000 2.553 303 F HA 0.358 4.885 4.527 0.000 0.000 0.356 303 F C 1.760 177.512 175.800 -0.080 0.000 1.142 303 F CA 1.406 59.318 58.000 -0.147 0.000 1.322 303 F CB 0.874 39.782 39.000 -0.153 0.000 1.126 303 F HN 0.611 nan 8.300 nan 0.000 0.599 304 T N 1.888 116.491 114.554 0.083 0.000 2.856 304 T HA 0.262 4.612 4.350 0.000 0.000 0.306 304 T C 0.395 175.199 174.700 0.173 0.000 1.062 304 T CA -0.709 61.465 62.100 0.122 0.000 1.083 304 T CB 0.242 69.222 68.868 0.186 0.000 0.984 304 T HN 0.739 nan 8.240 nan 0.000 0.542 305 S N 3.296 119.101 115.700 0.175 0.000 2.598 305 S HA 0.123 4.593 4.470 0.000 0.000 0.256 305 S C 0.498 175.268 174.600 0.283 0.000 1.350 305 S CA -0.714 57.594 58.200 0.180 0.000 0.984 305 S CB 0.110 63.386 63.200 0.127 0.000 0.930 305 S HN 0.767 nan 8.310 nan 0.000 0.577 306 N N 0.854 119.686 118.700 0.220 0.000 3.259 306 N HA 0.319 5.059 4.740 0.000 0.000 0.308 306 N C -0.981 174.545 175.510 0.026 0.000 1.334 306 N CA 0.227 53.380 53.050 0.171 0.000 1.202 306 N CB -0.570 37.929 38.487 0.020 0.000 1.485 306 N HN 0.518 nan 8.380 nan 0.000 0.549 307 I N 1.091 121.741 120.570 0.134 0.000 2.500 307 I HA 0.313 4.483 4.170 0.000 0.000 0.286 307 I C -0.635 175.581 176.117 0.165 0.000 1.063 307 I CA -0.389 60.965 61.300 0.090 0.000 1.062 307 I CB 2.111 40.169 38.000 0.097 0.000 1.223 307 I HN -0.019 nan 8.210 nan 0.000 0.435 308 M N 6.245 125.909 119.600 0.108 0.000 2.395 308 M HA 0.342 4.822 4.480 0.000 0.000 0.307 308 M C -1.135 175.261 176.300 0.161 0.000 1.091 308 M CA -0.059 55.318 55.300 0.127 0.000 0.919 308 M CB 1.557 34.251 32.600 0.157 0.000 1.662 308 M HN 0.674 nan 8.290 nan 0.000 0.440 309 W N 4.298 125.680 121.300 0.138 0.000 5.950 309 W HA -0.226 4.434 4.660 0.000 0.000 0.383 309 W C 1.082 177.638 176.519 0.061 0.000 1.418 309 W CA 0.817 58.207 57.345 0.076 0.000 0.994 309 W CB -2.004 27.493 29.460 0.061 0.000 2.552 309 W HN 1.178 nan 8.180 nan 0.000 1.551 310 G N -1.709 107.230 108.800 0.232 0.000 2.234 310 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 310 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 310 G C 0.149 175.128 174.900 0.131 0.000 0.987 310 G CA 0.332 45.529 45.100 0.163 0.000 0.625 310 G HN 0.367 nan 8.290 nan 0.000 0.532 311 L N 0.713 122.022 121.223 0.144 0.000 2.334 311 L HA 0.551 4.891 4.340 0.000 0.000 0.272 311 L C -2.207 174.696 176.870 0.055 0.000 1.020 311 L CA -2.459 52.442 54.840 0.103 0.000 0.812 311 L CB 1.854 43.986 42.059 0.121 0.000 1.264 311 L HN -0.148 nan 8.230 nan 0.000 0.439 312 P HA 0.154 nan 4.420 nan 0.000 0.274 312 P C -1.106 176.137 177.300 -0.096 0.000 1.237 312 P CA -0.288 62.796 63.100 -0.028 0.000 0.793 312 P CB 0.972 32.661 31.700 -0.019 0.000 0.977 313 V N 2.812 122.603 119.914 -0.205 0.000 2.448 313 V HA 0.265 4.385 4.120 0.000 0.000 0.295 313 V C -0.083 175.806 176.094 -0.342 0.000 1.025 313 V CA -0.603 61.471 62.300 -0.376 0.000 0.859 313 V CB 1.992 33.316 31.823 -0.832 0.000 0.988 313 V HN 0.196 nan 8.190 nan 0.000 0.431 314 V N 7.871 127.620 119.914 -0.275 0.000 2.328 314 V HA 0.402 4.522 4.120 0.000 0.000 0.278 314 V C -2.437 173.532 176.094 -0.209 0.000 1.021 314 V CA -1.677 60.492 62.300 -0.219 0.000 0.838 314 V CB 1.970 33.676 31.823 -0.195 0.000 0.999 314 V HN 0.780 nan 8.190 nan 0.000 0.447 315 P HA 0.415 nan 4.420 nan 0.000 0.270 315 P C -0.574 176.693 177.300 -0.054 0.000 1.551 315 P CA -0.227 62.809 63.100 -0.106 0.000 1.049 315 P CB 0.802 32.466 31.700 -0.060 0.000 1.397 316 T N 2.576 117.102 114.554 -0.046 0.000 2.856 316 T HA 0.250 4.600 4.350 0.000 0.000 0.283 316 T C 1.214 175.904 174.700 -0.017 0.000 1.008 316 T CA -0.675 61.403 62.100 -0.037 0.000 0.997 316 T CB 1.851 70.685 68.868 -0.056 0.000 0.992 316 T HN 0.166 nan 8.240 nan 0.000 0.454 317 K N 1.474 121.866 120.400 -0.013 0.000 2.280 317 K HA -0.051 4.269 4.320 0.000 0.000 0.202 317 K C 2.376 178.970 176.600 -0.011 0.000 1.047 317 K CA 0.886 57.169 56.287 -0.006 0.000 0.942 317 K CB -0.144 32.352 32.500 -0.006 0.000 0.739 317 K HN 0.645 nan 8.250 nan 0.000 0.457 318 A N 1.475 124.281 122.820 -0.023 0.000 1.917 318 A HA -0.210 4.110 4.320 0.000 0.000 0.219 318 A C 1.401 178.978 177.584 -0.012 0.000 1.182 318 A CA 1.119 53.140 52.037 -0.027 0.000 0.633 318 A CB -0.380 18.595 19.000 -0.042 0.000 0.819 318 A HN 0.280 nan 8.150 nan 0.000 0.448 319 Q N 0.330 120.128 119.800 -0.004 0.000 2.271 319 Q HA 0.489 4.829 4.340 0.000 0.000 0.273 319 Q C 0.020 176.035 176.000 0.026 0.000 1.051 319 Q CA 0.465 56.279 55.803 0.018 0.000 0.901 319 Q CB 0.403 29.161 28.738 0.034 0.000 1.174 319 Q HN 0.543 nan 8.270 nan 0.000 0.385 320 A N 3.859 126.696 122.820 0.027 0.000 2.561 320 A HA 0.426 4.746 4.320 0.000 0.000 0.234 320 A C 0.049 177.659 177.584 0.043 0.000 1.055 320 A CA 0.282 52.335 52.037 0.027 0.000 0.756 320 A CB -0.219 18.795 19.000 0.023 0.000 0.986 320 A HN 0.998 nan 8.150 nan 0.000 0.505 321 A N 1.474 124.313 122.820 0.032 0.000 2.520 321 A HA 0.489 4.809 4.320 0.000 0.000 0.245 321 A C 1.648 179.261 177.584 0.049 0.000 1.072 321 A CA 0.759 52.814 52.037 0.031 0.000 0.761 321 A CB -0.775 18.234 19.000 0.015 0.000 1.004 321 A HN 2.790 nan 8.150 nan 0.000 0.499 322 G N 2.087 110.920 108.800 0.055 0.000 2.179 322 G HA2 -0.182 3.778 3.960 0.000 0.000 0.260 322 G HA3 -0.182 3.778 3.960 0.000 0.000 0.260 322 G C 0.329 175.388 174.900 0.266 0.000 0.977 322 G CA 0.582 45.755 45.100 0.122 0.000 0.641 322 G HN 1.245 nan 8.290 nan 0.000 0.533 323 T N 0.809 115.488 114.554 0.208 0.000 2.856 323 T HA 0.670 5.020 4.350 0.000 0.000 0.283 323 T C -0.521 174.329 174.700 0.249 0.000 1.008 323 T CA -0.003 62.179 62.100 0.136 0.000 0.997 323 T CB 1.560 70.449 68.868 0.035 0.000 0.992 323 T HN 0.962 nan 8.240 nan 0.000 0.454 324 F N -0.321 119.732 119.950 0.173 0.000 2.563 324 F HA 0.862 5.389 4.527 0.000 0.000 0.316 324 F C -0.624 175.223 175.800 0.078 0.000 1.076 324 F CA -1.019 57.069 58.000 0.148 0.000 0.921 324 F CB 1.316 40.414 39.000 0.164 0.000 1.209 324 F HN 0.342 nan 8.300 nan 0.000 0.462 325 T N 2.893 117.689 114.554 0.402 0.000 2.881 325 T HA 0.647 4.997 4.350 0.000 0.000 0.291 325 T C -1.238 173.708 174.700 0.410 0.000 0.990 325 T CA -0.589 61.712 62.100 0.336 0.000 0.976 325 T CB 1.538 70.568 68.868 0.270 0.000 0.970 325 T HN 0.621 nan 8.240 nan 0.000 0.438 326 V N 2.123 122.240 119.914 0.339 0.000 2.656 326 V HA 1.011 5.131 4.120 0.000 0.000 0.307 326 V C 0.409 176.503 176.094 -0.000 0.000 1.051 326 V CA -0.394 62.052 62.300 0.244 0.000 0.893 326 V CB 1.844 33.778 31.823 0.185 0.000 0.999 326 V HN 1.165 nan 8.190 nan 0.000 0.426 327 G N 2.029 110.680 108.800 -0.248 0.000 2.430 327 G HA2 0.526 4.486 3.960 0.000 0.000 0.300 327 G HA3 0.526 4.486 3.960 0.000 0.000 0.300 327 G C -0.353 174.159 174.900 -0.647 0.000 1.330 327 G CA 0.016 44.747 45.100 -0.614 0.000 0.813 327 G HN 1.032 nan 8.290 nan 0.000 0.487 328 G N -0.231 108.250 108.800 -0.532 0.000 4.464 328 G HA2 0.474 4.434 3.960 0.000 0.000 0.297 328 G HA3 0.474 4.434 3.960 0.000 0.000 0.297 328 G C 0.882 175.617 174.900 -0.274 0.000 1.342 328 G CA -0.278 44.662 45.100 -0.267 0.000 1.335 328 G HN 0.384 nan 8.290 nan 0.000 0.609 329 F N 1.709 121.633 119.950 -0.043 0.000 2.053 329 F HA -0.336 4.191 4.527 0.000 0.000 0.295 329 F C 2.683 178.424 175.800 -0.099 0.000 1.102 329 F CA 1.817 59.781 58.000 -0.060 0.000 1.225 329 F CB -0.194 38.781 39.000 -0.041 0.000 0.961 329 F HN 0.450 nan 8.300 nan 0.000 0.495 330 D N -0.061 120.402 120.400 0.106 0.000 2.397 330 D HA -0.237 4.403 4.640 0.000 0.000 0.219 330 D C 1.453 177.701 176.300 -0.087 0.000 0.975 330 D CA 1.552 55.551 54.000 -0.002 0.000 0.940 330 D CB -0.513 40.294 40.800 0.012 0.000 0.884 330 D HN 0.439 nan 8.370 nan 0.000 0.505 331 M N -1.304 118.220 119.600 -0.126 0.000 2.268 331 M HA 0.352 4.832 4.480 0.000 0.000 0.355 331 M C 1.367 177.482 176.300 -0.307 0.000 0.938 331 M CA 0.020 55.199 55.300 -0.202 0.000 1.025 331 M CB 1.428 33.945 32.600 -0.139 0.000 1.773 331 M HN 0.111 nan 8.290 nan 0.000 0.613 332 A N 0.143 122.802 122.820 -0.268 0.000 1.993 332 A HA 0.367 4.687 4.320 0.000 0.000 0.207 332 A C 0.947 178.426 177.584 -0.175 0.000 1.224 332 A CA 0.586 52.481 52.037 -0.238 0.000 0.749 332 A CB 0.377 19.253 19.000 -0.206 0.000 0.884 332 A HN 0.277 nan 8.150 nan 0.000 0.467 333 S N -1.289 114.303 115.700 -0.180 0.000 2.632 333 S HA 0.634 5.104 4.470 0.000 0.000 0.289 333 S C -0.862 173.565 174.600 -0.288 0.000 1.115 333 S CA -0.585 57.499 58.200 -0.192 0.000 0.889 333 S CB 1.824 64.963 63.200 -0.102 0.000 1.116 333 S HN 0.484 nan 8.310 nan 0.000 0.486 334 Q N 1.043 120.706 119.800 -0.228 0.000 2.315 334 Q HA 0.617 4.957 4.340 0.000 0.000 0.273 334 Q C -2.009 173.882 176.000 -0.181 0.000 1.053 334 Q CA -0.605 55.038 55.803 -0.267 0.000 0.817 334 Q CB 1.729 30.266 28.738 -0.335 0.000 1.326 334 Q HN 0.509 nan 8.270 nan 0.000 0.423 335 V N 3.198 122.950 119.914 -0.270 0.000 2.407 335 V HA 0.386 4.506 4.120 0.000 0.000 0.278 335 V C -1.081 174.856 176.094 -0.262 0.000 1.037 335 V CA -0.297 61.913 62.300 -0.151 0.000 0.900 335 V CB 0.721 32.475 31.823 -0.114 0.000 0.983 335 V HN 0.684 nan 8.190 nan 0.000 0.459 336 W N 2.827 124.133 121.300 0.009 0.000 2.318 336 W HA 0.465 5.125 4.660 0.000 0.000 0.315 336 W C -0.075 176.452 176.519 0.013 0.000 1.033 336 W CA -0.607 56.751 57.345 0.021 0.000 1.275 336 W CB 0.972 30.456 29.460 0.040 0.000 1.250 336 W HN 0.470 nan 8.180 nan 0.000 0.421 337 D N 2.547 123.054 120.400 0.178 0.000 2.264 337 D HA 0.104 4.744 4.640 0.000 0.000 0.250 337 D C 1.126 177.509 176.300 0.139 0.000 1.113 337 D CA -0.152 53.917 54.000 0.114 0.000 0.871 337 D CB 1.990 42.822 40.800 0.054 0.000 1.167 337 D HN 0.304 nan 8.370 nan 0.000 0.447 338 R N 2.653 123.215 120.500 0.104 0.000 2.121 338 R HA 0.222 4.562 4.340 0.000 0.000 0.206 338 R C 0.100 176.436 176.300 0.061 0.000 1.094 338 R CA 0.677 56.828 56.100 0.085 0.000 1.055 338 R CB 0.375 30.715 30.300 0.066 0.000 0.964 338 R HN 0.487 nan 8.270 nan 0.000 0.473 339 M N 1.493 121.123 119.600 0.051 0.000 2.213 339 M HA 0.321 4.801 4.480 0.000 0.000 0.286 339 M C -1.542 174.779 176.300 0.035 0.000 1.008 339 M CA -0.801 54.523 55.300 0.040 0.000 0.937 339 M CB 1.781 34.402 32.600 0.035 0.000 1.600 339 M HN 0.053 nan 8.290 nan 0.000 0.450 340 D N 2.744 123.163 120.400 0.031 0.000 2.362 340 D HA 0.204 4.844 4.640 0.000 0.000 0.238 340 D C 0.063 176.379 176.300 0.026 0.000 1.212 340 D CA 0.337 54.352 54.000 0.025 0.000 0.902 340 D CB 0.856 41.669 40.800 0.021 0.000 1.180 340 D HN 0.764 nan 8.370 nan 0.000 0.445 341 A N 1.147 123.981 122.820 0.023 0.000 2.520 341 A HA 0.387 4.707 4.320 0.000 0.000 0.245 341 A C 0.204 177.810 177.584 0.036 0.000 1.072 341 A CA 0.320 52.375 52.037 0.029 0.000 0.761 341 A CB 0.120 19.135 19.000 0.025 0.000 1.004 341 A HN 0.445 nan 8.150 nan 0.000 0.499 342 T N 0.898 115.480 114.554 0.046 0.000 2.864 342 T HA 0.593 4.943 4.350 0.000 0.000 0.299 342 T C -0.927 173.807 174.700 0.057 0.000 1.166 342 T CA -0.485 61.642 62.100 0.045 0.000 1.007 342 T CB 1.741 70.632 68.868 0.038 0.000 1.219 342 T HN 0.617 nan 8.240 nan 0.000 0.506 343 V N 1.670 121.614 119.914 0.049 0.000 2.577 343 V HA 0.569 4.689 4.120 0.000 0.000 0.303 343 V C -0.527 175.593 176.094 0.043 0.000 1.042 343 V CA -0.792 61.540 62.300 0.054 0.000 0.872 343 V CB 1.834 33.688 31.823 0.051 0.000 0.998 343 V HN 0.885 nan 8.190 nan 0.000 0.423 344 E N 2.344 122.571 120.200 0.045 0.000 2.359 344 E HA 0.850 5.200 4.350 0.000 0.000 0.266 344 E C -1.622 174.998 176.600 0.033 0.000 0.920 344 E CA -0.902 55.517 56.400 0.032 0.000 0.788 344 E CB 2.939 32.653 29.700 0.024 0.000 1.279 344 E HN 0.482 nan 8.360 nan 0.000 0.438 345 V N -0.100 119.828 119.914 0.023 0.000 2.841 345 V HA 0.610 4.730 4.120 0.000 0.000 0.310 345 V C -0.687 175.412 176.094 0.008 0.000 1.090 345 V CA -0.882 61.432 62.300 0.023 0.000 0.930 345 V CB 1.739 33.579 31.823 0.028 0.000 1.014 345 V HN 0.573 nan 8.190 nan 0.000 0.425 346 S N 2.326 118.027 115.700 0.002 0.000 2.532 346 S HA 0.536 5.006 4.470 0.000 0.000 0.299 346 S C 0.550 175.151 174.600 0.002 0.000 1.105 346 S CA -0.778 57.414 58.200 -0.012 0.000 1.018 346 S CB 1.805 64.981 63.200 -0.039 0.000 1.021 346 S HN 0.748 nan 8.310 nan 0.000 0.483 347 R N 2.752 123.256 120.500 0.005 0.000 2.189 347 R HA 0.157 4.497 4.340 0.000 0.000 0.203 347 R C 0.579 176.908 176.300 0.048 0.000 1.012 347 R CA 0.668 56.791 56.100 0.039 0.000 1.015 347 R CB 0.090 30.416 30.300 0.043 0.000 0.938 347 R HN 0.699 nan 8.270 nan 0.000 0.472 348 E N 0.974 121.165 120.200 -0.015 0.000 2.498 348 E HA 0.007 4.357 4.350 0.000 0.000 0.203 348 E C -0.416 176.167 176.600 -0.029 0.000 1.013 348 E CA -0.331 56.049 56.400 -0.034 0.000 0.927 348 E CB 0.259 29.879 29.700 -0.132 0.000 1.012 348 E HN 0.121 nan 8.360 nan 0.000 0.482 349 D N 1.505 121.881 120.400 -0.040 0.000 2.506 349 D HA -0.076 4.564 4.640 0.000 0.000 0.234 349 D C 0.671 176.935 176.300 -0.059 0.000 1.143 349 D CA 0.537 54.492 54.000 -0.074 0.000 0.871 349 D CB 0.557 41.285 40.800 -0.121 0.000 1.190 349 D HN -0.025 nan 8.370 nan 0.000 0.459 350 R N 1.214 121.670 120.500 -0.073 0.000 3.431 350 R HA -0.273 4.067 4.340 0.000 0.000 0.613 350 R C 0.271 176.566 176.300 -0.009 0.000 0.241 350 R CA 2.132 58.202 56.100 -0.051 0.000 1.888 350 R CB -1.024 29.231 30.300 -0.075 0.000 0.832 350 R HN 0.811 nan 8.270 nan 0.000 0.633 351 D N 0.694 121.095 120.400 0.003 0.000 3.060 351 D HA 0.067 4.707 4.640 0.000 0.000 0.245 351 D C 0.113 176.441 176.300 0.047 0.000 1.274 351 D CA -0.054 53.965 54.000 0.032 0.000 0.864 351 D CB -0.202 40.612 40.800 0.023 0.000 1.073 351 D HN 0.231 nan 8.370 nan 0.000 0.473 352 N N 0.257 118.994 118.700 0.062 0.000 2.197 352 N HA -0.057 4.683 4.740 0.000 0.000 0.184 352 N C 1.154 176.742 175.510 0.129 0.000 1.030 352 N CA 0.301 53.397 53.050 0.076 0.000 0.851 352 N CB -0.618 37.907 38.487 0.064 0.000 1.003 352 N HN 0.187 nan 8.380 nan 0.000 0.430 353 F N 2.047 121.990 119.950 -0.012 0.000 2.111 353 F HA -0.179 4.348 4.527 0.000 0.000 0.300 353 F C 1.656 177.453 175.800 -0.005 0.000 1.088 353 F CA 1.119 59.114 58.000 -0.008 0.000 1.243 353 F CB -0.323 38.671 39.000 -0.010 0.000 0.996 353 F HN -0.173 nan 8.300 nan 0.000 0.483 354 V N -0.577 119.340 119.914 0.005 0.000 3.646 354 V HA -0.026 4.094 4.120 0.000 0.000 0.277 354 V C 1.372 177.424 176.094 -0.070 0.000 1.274 354 V CA 0.894 63.134 62.300 -0.100 0.000 1.164 354 V CB -0.643 31.169 31.823 -0.019 0.000 0.926 354 V HN 0.253 nan 8.190 nan 0.000 0.442 355 K N -0.178 120.199 120.400 -0.039 0.000 2.517 355 K HA 0.266 4.586 4.320 0.000 0.000 0.210 355 K C -0.134 176.454 176.600 -0.021 0.000 1.166 355 K CA -0.240 56.033 56.287 -0.023 0.000 1.030 355 K CB 0.545 33.048 32.500 0.005 0.000 0.974 355 K HN 0.335 nan 8.250 nan 0.000 0.585 356 N N 1.827 120.507 118.700 -0.034 0.000 2.681 356 N HA -0.169 4.571 4.740 0.000 0.000 0.259 356 N C -0.943 174.576 175.510 0.015 0.000 1.066 356 N CA 0.980 54.020 53.050 -0.018 0.000 0.717 356 N CB -0.454 38.014 38.487 -0.032 0.000 0.885 356 N HN 0.197 nan 8.380 nan 0.000 0.547 357 M N 0.674 120.296 119.600 0.037 0.000 2.550 357 M HA 0.475 4.955 4.480 0.000 0.000 0.292 357 M C -0.416 175.918 176.300 0.057 0.000 1.221 357 M CA -0.611 54.717 55.300 0.047 0.000 0.873 357 M CB 2.142 34.771 32.600 0.048 0.000 1.727 357 M HN 0.004 nan 8.290 nan 0.000 0.459 358 L N 0.666 121.924 121.223 0.058 0.000 2.303 358 L HA 0.782 5.122 4.340 0.000 0.000 0.266 358 L C -0.147 176.763 176.870 0.065 0.000 1.011 358 L CA -0.115 54.759 54.840 0.056 0.000 0.818 358 L CB 2.314 44.405 42.059 0.054 0.000 1.326 358 L HN 0.691 nan 8.230 nan 0.000 0.435 359 T N 2.506 117.091 114.554 0.052 0.000 2.881 359 T HA 0.598 4.948 4.350 0.000 0.000 0.291 359 T C -0.460 174.289 174.700 0.081 0.000 0.990 359 T CA -0.204 61.940 62.100 0.072 0.000 0.976 359 T CB 0.760 69.607 68.868 -0.036 0.000 0.970 359 T HN 0.237 nan 8.240 nan 0.000 0.438 360 I N 4.157 124.807 120.570 0.133 0.000 2.321 360 I HA 0.418 4.588 4.170 0.000 0.000 0.291 360 I C -0.753 175.455 176.117 0.150 0.000 0.998 360 I CA -0.886 60.477 61.300 0.105 0.000 1.227 360 I CB 1.362 39.408 38.000 0.077 0.000 1.368 360 I HN 0.313 nan 8.210 nan 0.000 0.466 361 L N 7.989 129.286 121.223 0.123 0.000 2.334 361 L HA 0.596 4.936 4.340 0.000 0.000 0.276 361 L C -1.056 175.894 176.870 0.135 0.000 1.014 361 L CA -0.231 54.708 54.840 0.164 0.000 0.815 361 L CB 1.678 43.809 42.059 0.120 0.000 1.268 361 L HN 0.727 nan 8.230 nan 0.000 0.428 362 C N 5.829 125.241 119.300 0.185 0.000 2.432 362 C HA 0.785 5.245 4.460 0.000 0.000 0.334 362 C C -0.642 174.472 174.990 0.206 0.000 1.155 362 C CA -0.232 58.898 59.018 0.188 0.000 1.335 362 C CB 0.281 28.158 27.740 0.228 0.000 1.964 362 C HN 1.002 nan 8.230 nan 0.000 0.444 363 E N 3.946 124.222 120.200 0.126 0.000 2.410 363 E HA 0.784 5.134 4.350 0.000 0.000 0.269 363 E C -1.388 175.246 176.600 0.057 0.000 0.937 363 E CA -0.673 55.783 56.400 0.093 0.000 0.793 363 E CB 2.309 32.062 29.700 0.087 0.000 1.314 363 E HN 0.703 nan 8.360 nan 0.000 0.447 364 E N 0.401 120.625 120.200 0.039 0.000 2.390 364 E HA 0.341 4.691 4.350 0.000 0.000 0.280 364 E C -1.527 175.090 176.600 0.028 0.000 0.992 364 E CA -0.762 55.654 56.400 0.028 0.000 0.790 364 E CB 2.102 31.808 29.700 0.011 0.000 1.248 364 E HN 0.507 nan 8.360 nan 0.000 0.447 365 R N 3.163 123.682 120.500 0.032 0.000 2.451 365 R HA 0.514 4.854 4.340 0.000 0.000 0.307 365 R C -0.611 175.719 176.300 0.050 0.000 0.965 365 R CA -0.429 55.694 56.100 0.038 0.000 0.865 365 R CB 1.181 31.504 30.300 0.039 0.000 1.174 365 R HN 0.384 nan 8.270 nan 0.000 0.455 366 L N 1.011 122.266 121.223 0.052 0.000 2.211 366 L HA 0.933 5.273 4.340 0.000 0.000 0.259 366 L C -0.534 176.392 176.870 0.093 0.000 1.031 366 L CA -1.209 53.674 54.840 0.073 0.000 0.877 366 L CB 2.026 44.116 42.059 0.052 0.000 1.457 366 L HN 0.667 nan 8.230 nan 0.000 0.466 367 A N 1.358 124.256 122.820 0.131 0.000 2.500 367 A HA 0.592 4.912 4.320 0.000 0.000 0.291 367 A C -1.988 175.711 177.584 0.192 0.000 1.048 367 A CA -0.298 51.830 52.037 0.152 0.000 0.791 367 A CB 1.300 20.401 19.000 0.168 0.000 1.309 367 A HN 0.381 nan 8.150 nan 0.000 0.397 368 L N 2.654 123.957 121.223 0.134 0.000 2.298 368 L HA 0.826 5.166 4.340 0.000 0.000 0.284 368 L C 0.306 177.205 176.870 0.049 0.000 1.013 368 L CA -0.058 54.824 54.840 0.071 0.000 0.824 368 L CB 1.157 43.228 42.059 0.020 0.000 1.221 368 L HN 1.051 nan 8.230 nan 0.000 0.418 369 A N 4.192 127.078 122.820 0.109 0.000 2.303 369 A HA 0.652 4.972 4.320 0.000 0.000 0.317 369 A C -0.832 176.734 177.584 -0.029 0.000 1.149 369 A CA -0.418 51.754 52.037 0.225 0.000 0.822 369 A CB 0.395 19.751 19.000 0.592 0.000 1.131 369 A HN 0.766 nan 8.150 nan 0.000 0.493 370 H N 2.589 121.858 119.070 0.332 0.000 2.953 370 H HA 0.229 4.785 4.556 0.000 0.000 0.290 370 H C -0.484 174.954 175.328 0.184 0.000 1.113 370 H CA -0.158 56.035 56.048 0.242 0.000 1.454 370 H CB 0.661 30.514 29.762 0.153 0.000 1.525 370 H HN 0.755 nan 8.280 nan 0.000 0.505 371 Y N 1.652 121.857 120.300 -0.159 0.000 2.153 371 Y HA 0.020 4.570 4.550 0.000 0.000 0.289 371 Y C 1.120 176.933 175.900 -0.146 0.000 1.119 371 Y CA 0.660 58.578 58.100 -0.302 0.000 1.116 371 Y CB 0.176 38.446 38.460 -0.318 0.000 1.004 371 Y HN 0.112 nan 8.280 nan 0.000 0.501 372 R N 0.221 120.734 120.500 0.022 0.000 2.335 372 R HA 0.256 4.596 4.340 0.000 0.000 0.302 372 R C -2.281 173.962 176.300 -0.095 0.000 1.147 372 R CA -1.443 54.596 56.100 -0.101 0.000 1.111 372 R CB 0.963 31.053 30.300 -0.349 0.000 1.122 372 R HN 0.057 nan 8.270 nan 0.000 0.557 373 P HA -0.115 nan 4.420 nan 0.000 0.217 373 P C 0.724 177.976 177.300 -0.080 0.000 1.151 373 P CA 1.138 64.207 63.100 -0.052 0.000 0.828 373 P CB 0.337 32.018 31.700 -0.032 0.000 0.788 374 T N -1.110 113.403 114.554 -0.068 0.000 2.969 374 T HA -0.116 4.234 4.350 0.000 0.000 0.271 374 T C 1.635 176.282 174.700 -0.088 0.000 1.127 374 T CA 1.312 63.377 62.100 -0.058 0.000 1.102 374 T CB -0.769 68.087 68.868 -0.020 0.000 0.855 374 T HN 0.093 nan 8.240 nan 0.000 0.536 375 A N 0.473 123.199 122.820 -0.156 0.000 2.307 375 A HA 0.516 4.836 4.320 0.000 0.000 0.218 375 A C 0.646 178.089 177.584 -0.235 0.000 1.228 375 A CA -0.203 51.711 52.037 -0.205 0.000 0.857 375 A CB -0.136 18.654 19.000 -0.351 0.000 0.897 375 A HN 0.544 nan 8.150 nan 0.000 0.495 376 I N 0.003 120.464 120.570 -0.181 0.000 2.647 376 I HA 0.494 4.664 4.170 0.000 0.000 0.295 376 I C -1.160 174.913 176.117 -0.073 0.000 1.078 376 I CA -0.790 60.397 61.300 -0.188 0.000 1.048 376 I CB 2.267 40.164 38.000 -0.172 0.000 1.239 376 I HN -0.024 nan 8.210 nan 0.000 0.421 377 I N 4.555 125.119 120.570 -0.010 0.000 2.569 377 I HA 0.389 4.559 4.170 0.000 0.000 0.290 377 I C -0.639 175.523 176.117 0.075 0.000 1.088 377 I CA -0.691 60.648 61.300 0.064 0.000 1.047 377 I CB 2.263 40.353 38.000 0.150 0.000 1.237 377 I HN 0.476 nan 8.210 nan 0.000 0.421 378 K N 4.585 124.981 120.400 -0.006 0.000 2.274 378 K HA 0.793 5.113 4.320 0.000 0.000 0.262 378 K C -0.626 175.764 176.600 -0.350 0.000 0.961 378 K CA -0.325 55.872 56.287 -0.151 0.000 0.833 378 K CB 1.914 34.353 32.500 -0.101 0.000 1.102 378 K HN 0.890 nan 8.250 nan 0.000 0.436 379 G N 1.141 109.318 108.800 -1.039 0.000 2.658 379 G HA2 0.532 4.492 3.960 0.000 0.000 0.292 379 G HA3 0.532 4.492 3.960 0.000 0.000 0.292 379 G C -1.393 172.791 174.900 -1.194 0.000 1.320 379 G CA -0.513 43.745 45.100 -1.403 0.000 0.933 379 G HN 0.444 nan 8.290 nan 0.000 0.476 380 T N 0.909 115.131 114.554 -0.552 0.000 2.949 380 T HA 0.384 4.734 4.350 0.000 0.000 0.300 380 T C -0.832 173.906 174.700 0.064 0.000 0.988 380 T CA -0.233 61.788 62.100 -0.132 0.000 0.993 380 T CB 0.678 69.529 68.868 -0.029 0.000 0.984 380 T HN 0.282 nan 8.240 nan 0.000 0.442 381 F N 1.992 122.043 119.950 0.168 0.000 2.578 381 F HA 0.238 4.765 4.527 0.000 0.000 0.381 381 F C 1.389 177.259 175.800 0.118 0.000 1.069 381 F CA -0.100 58.008 58.000 0.179 0.000 1.231 381 F CB 0.475 39.577 39.000 0.169 0.000 1.086 381 F HN 0.375 nan 8.300 nan 0.000 0.564 382 S N 1.823 117.673 115.700 0.251 0.000 2.567 382 S HA 0.418 4.888 4.470 0.000 0.000 0.262 382 S C 0.443 175.141 174.600 0.164 0.000 1.237 382 S CA 0.233 58.539 58.200 0.176 0.000 1.093 382 S CB -0.264 63.017 63.200 0.136 0.000 1.095 382 S HN 0.808 nan 8.310 nan 0.000 0.489 383 S N 2.189 117.984 115.700 0.158 0.000 3.352 383 S HA 0.542 5.012 4.470 0.000 0.000 0.242 383 S C 0.616 175.272 174.600 0.093 0.000 1.075 383 S CA 0.168 58.441 58.200 0.123 0.000 1.026 383 S CB 0.171 63.454 63.200 0.138 0.000 1.009 383 S HN 0.921 nan 8.310 nan 0.000 0.429 384 G N 0.000 108.855 108.800 0.092 0.000 5.446 384 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 384 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 384 G CA 0.000 nan 45.100 nan 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925