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 1i69_1_A DATA FIRST_RESID 87 DATA SEQUENCE ETMSGPLHIG LIPTVGPYLL PHIIPMLHQT FPKLEMYLHE AQTHQLLAQL DATA SEQUENCE DSGKLDAVIL ALVKESEAFI EVPLFDEPML LAIYEDHPWA NREAVPMADL DATA SEQUENCE AGEKLLMLED GHSLRDQAMG FCFXXXXXXD THFRATSLET LRNMVAAGSG DATA SEQUENCE ITLLPALAVP PERKRDGVVY LPAIKPEPRR TIGLVYRPGS PLRSRYEQLA DATA SEQUENCE EAIRARMDGH FD 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 87 E HA 0.000 nan 4.350 nan 0.000 0.291 87 E C 0.000 176.573 176.600 -0.045 0.000 1.382 87 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 87 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 88 T N 1.111 115.656 114.554 -0.015 0.000 2.923 88 T HA -0.004 4.345 4.350 -0.001 0.000 0.309 88 T C 0.989 175.699 174.700 0.016 0.000 1.059 88 T CA 0.007 62.114 62.100 0.013 0.000 1.133 88 T CB 0.115 68.996 68.868 0.022 0.000 1.053 88 T HN 0.300 nan 8.240 nan 0.000 0.530 89 M N 3.076 122.711 119.600 0.058 0.000 3.584 89 M HA 0.186 4.665 4.480 -0.001 0.000 0.190 89 M C 0.588 176.935 176.300 0.079 0.000 1.679 89 M CA 0.527 55.861 55.300 0.057 0.000 1.744 89 M CB -1.818 30.913 32.600 0.219 0.000 1.228 89 M HN 0.848 nan 8.290 nan 0.000 0.532 90 S N 0.189 115.912 115.700 0.039 0.000 2.540 90 S HA 0.870 5.339 4.470 -0.001 0.000 0.275 90 S C -0.240 174.383 174.600 0.038 0.000 1.123 90 S CA 0.320 58.549 58.200 0.048 0.000 0.907 90 S CB 1.757 64.983 63.200 0.042 0.000 1.081 90 S HN 0.998 nan 8.310 nan 0.000 0.476 91 G N 3.319 112.151 108.800 0.053 0.000 2.479 91 G HA2 0.041 4.001 3.960 -0.001 0.000 0.686 91 G HA3 0.041 4.001 3.960 -0.001 0.000 0.686 91 G C -3.471 171.475 174.900 0.078 0.000 1.295 91 G CA -0.655 44.481 45.100 0.059 0.000 0.922 91 G HN 0.641 nan 8.290 nan 0.000 0.582 92 P HA 0.441 nan 4.420 nan 0.000 0.271 92 P C -0.678 176.657 177.300 0.058 0.000 1.226 92 P CA -0.021 63.146 63.100 0.111 0.000 0.765 92 P CB 1.535 33.283 31.700 0.080 0.000 0.835 93 L N 5.211 126.459 121.223 0.042 0.000 2.349 93 L HA 0.392 4.731 4.340 -0.001 0.000 0.278 93 L C -0.502 176.353 176.870 -0.025 0.000 0.996 93 L CA -0.461 54.403 54.840 0.040 0.000 0.825 93 L CB 0.848 42.940 42.059 0.056 0.000 1.243 93 L HN 0.383 nan 8.230 nan 0.000 0.412 94 H N 7.072 126.209 119.070 0.112 0.000 2.641 94 H HA 0.459 5.014 4.556 -0.001 0.000 0.295 94 H C -0.684 174.643 175.328 -0.001 0.000 1.070 94 H CA -0.217 55.891 56.048 0.100 0.000 1.257 94 H CB 0.924 30.657 29.762 -0.049 0.000 1.393 94 H HN 0.514 nan 8.280 nan 0.000 0.464 95 I N 1.730 122.394 120.570 0.157 0.000 2.441 95 I HA 0.397 4.566 4.170 -0.001 0.000 0.295 95 I C 0.806 176.982 176.117 0.098 0.000 0.994 95 I CA -0.941 60.395 61.300 0.060 0.000 1.144 95 I CB 2.216 40.242 38.000 0.043 0.000 1.314 95 I HN 0.453 nan 8.210 nan 0.000 0.445 96 G N 6.549 115.353 108.800 0.006 0.000 2.461 96 G HA2 0.693 4.652 3.960 -0.001 0.000 0.323 96 G HA3 0.693 4.652 3.960 -0.001 0.000 0.323 96 G C -0.926 173.971 174.900 -0.004 0.000 1.229 96 G CA -0.413 44.702 45.100 0.026 0.000 0.941 96 G HN 0.285 nan 8.290 nan 0.000 0.477 97 L N 2.441 123.675 121.223 0.018 0.000 2.341 97 L HA 0.542 4.882 4.340 -0.001 0.000 0.267 97 L C 0.595 177.468 176.870 0.005 0.000 1.009 97 L CA -0.872 53.974 54.840 0.010 0.000 0.819 97 L CB 1.795 43.874 42.059 0.034 0.000 1.323 97 L HN 0.639 nan 8.230 nan 0.000 0.425 98 I N -0.881 119.692 120.570 0.004 0.000 2.581 98 I HA 0.296 4.465 4.170 -0.001 0.000 0.288 98 I C -1.594 174.563 176.117 0.066 0.000 1.047 98 I CA -1.763 59.541 61.300 0.006 0.000 1.374 98 I CB 0.516 38.513 38.000 -0.006 0.000 1.423 98 I HN 0.347 nan 8.210 nan 0.000 0.549 99 P HA -0.210 nan 4.420 nan 0.000 0.218 99 P C 1.234 178.667 177.300 0.222 0.000 1.150 99 P CA 1.976 65.160 63.100 0.141 0.000 0.841 99 P CB -0.152 31.662 31.700 0.190 0.000 0.784 100 T N -5.496 109.201 114.554 0.238 0.000 3.129 100 T HA 0.138 4.487 4.350 -0.001 0.000 0.251 100 T C 1.240 176.123 174.700 0.304 0.000 1.117 100 T CA 0.208 62.473 62.100 0.274 0.000 1.034 100 T CB -0.482 68.494 68.868 0.180 0.000 0.968 100 T HN -0.081 nan 8.240 nan 0.000 0.526 101 V N 0.276 120.347 119.914 0.261 0.000 3.102 101 V HA 0.349 4.468 4.120 -0.001 0.000 0.225 101 V C 2.826 179.050 176.094 0.216 0.000 1.301 101 V CA 0.620 63.069 62.300 0.250 0.000 1.308 101 V CB -0.853 31.054 31.823 0.140 0.000 1.129 101 V HN 0.452 nan 8.190 nan 0.000 0.502 102 G N 3.017 111.887 108.800 0.116 0.000 2.681 102 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.220 102 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.220 102 G C 0.095 174.982 174.900 -0.021 0.000 1.210 102 G CA 1.821 46.950 45.100 0.049 0.000 0.783 102 G HN 0.527 nan 8.290 nan 0.000 0.609 103 P HA -0.092 nan 4.420 nan 0.000 0.222 103 P C 0.700 177.720 177.300 -0.465 0.000 1.147 103 P CA 1.260 64.128 63.100 -0.387 0.000 0.790 103 P CB -0.155 31.195 31.700 -0.584 0.000 0.780 104 Y N -1.488 118.863 120.300 0.084 0.000 2.509 104 Y HA 0.140 4.689 4.550 -0.001 0.000 0.270 104 Y C 2.393 178.396 175.900 0.172 0.000 1.103 104 Y CA -0.184 57.983 58.100 0.111 0.000 1.278 104 Y CB -0.523 37.998 38.460 0.102 0.000 1.087 104 Y HN -0.145 nan 8.280 nan 0.000 0.542 105 L N -0.386 120.995 121.223 0.263 0.000 2.221 105 L HA 0.087 4.427 4.340 -0.001 0.000 0.202 105 L C 1.819 178.804 176.870 0.193 0.000 1.074 105 L CA 1.252 56.234 54.840 0.237 0.000 0.795 105 L CB -0.632 41.566 42.059 0.232 0.000 0.960 105 L HN 0.128 nan 8.230 nan 0.000 0.458 106 L N 1.029 122.318 121.223 0.110 0.000 2.010 106 L HA -0.202 4.138 4.340 -0.001 0.000 0.219 106 L C -0.298 176.591 176.870 0.031 0.000 1.077 106 L CA 1.991 56.865 54.840 0.057 0.000 0.773 106 L CB -2.229 39.836 42.059 0.009 0.000 0.892 106 L HN 0.297 nan 8.230 nan 0.000 0.436 107 P HA -0.174 nan 4.420 nan 0.000 0.223 107 P C 0.784 177.992 177.300 -0.154 0.000 1.144 107 P CA 1.695 64.733 63.100 -0.104 0.000 0.783 107 P CB -0.095 31.506 31.700 -0.164 0.000 0.771 108 H N -0.501 118.559 119.070 -0.016 0.000 2.465 108 H HA 0.139 4.694 4.556 -0.001 0.000 0.289 108 H C 2.038 177.357 175.328 -0.016 0.000 1.022 108 H CA 1.030 57.057 56.048 -0.034 0.000 1.340 108 H CB -0.138 29.557 29.762 -0.112 0.000 1.437 108 H HN 0.201 nan 8.280 nan 0.000 0.539 109 I N -2.922 117.723 120.570 0.125 0.000 4.139 109 I HA 0.055 4.225 4.170 -0.001 0.000 0.320 109 I C 1.225 177.398 176.117 0.094 0.000 1.290 109 I CA 0.189 61.552 61.300 0.105 0.000 1.253 109 I CB 0.396 38.465 38.000 0.116 0.000 1.122 109 I HN 0.004 nan 8.210 nan 0.000 0.421 110 I N 3.291 123.901 120.570 0.067 0.000 2.142 110 I HA -0.088 4.081 4.170 -0.001 0.000 0.240 110 I C 0.168 176.327 176.117 0.070 0.000 1.078 110 I CA 1.898 63.230 61.300 0.054 0.000 1.343 110 I CB -2.460 35.544 38.000 0.006 0.000 1.046 110 I HN 0.241 nan 8.210 nan 0.000 0.405 111 P HA -0.222 nan 4.420 nan 0.000 0.215 111 P C 1.965 179.321 177.300 0.094 0.000 1.153 111 P CA 1.572 64.711 63.100 0.065 0.000 0.853 111 P CB -0.224 31.491 31.700 0.024 0.000 0.788 112 M N -0.151 119.495 119.600 0.076 0.000 2.086 112 M HA -0.118 4.361 4.480 -0.001 0.000 0.261 112 M C 2.175 178.532 176.300 0.095 0.000 1.067 112 M CA 1.687 57.028 55.300 0.068 0.000 1.116 112 M CB -1.334 31.307 32.600 0.068 0.000 1.348 112 M HN -0.105 nan 8.290 nan 0.000 0.407 113 L N -0.636 120.688 121.223 0.169 0.000 2.131 113 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 113 L C 2.631 179.681 176.870 0.301 0.000 1.092 113 L CA 1.352 56.370 54.840 0.297 0.000 0.759 113 L CB -0.934 41.301 42.059 0.293 0.000 0.903 113 L HN 0.418 nan 8.230 nan 0.000 0.435 114 H N 1.059 120.190 119.070 0.101 0.000 2.357 114 H HA -0.180 4.376 4.556 -0.001 0.000 0.301 114 H C 1.766 177.110 175.328 0.026 0.000 1.082 114 H CA 1.501 57.588 56.048 0.066 0.000 1.342 114 H CB 0.102 29.879 29.762 0.026 0.000 1.389 114 H HN 0.448 nan 8.280 nan 0.000 0.511 115 Q N -0.752 119.023 119.800 -0.041 0.000 2.297 115 Q HA 0.163 4.503 4.340 -0.001 0.000 0.265 115 Q C -0.136 175.757 176.000 -0.179 0.000 0.904 115 Q CA 0.463 56.180 55.803 -0.142 0.000 0.969 115 Q CB 0.438 29.129 28.738 -0.080 0.000 1.115 115 Q HN 0.188 nan 8.270 nan 0.000 0.433 116 T N -0.909 113.491 114.554 -0.257 0.000 3.177 116 T HA 0.216 4.565 4.350 -0.001 0.000 0.267 116 T C -0.526 173.629 174.700 -0.908 0.000 0.858 116 T CA -0.164 61.591 62.100 -0.575 0.000 0.846 116 T CB 0.306 68.760 68.868 -0.689 0.000 1.256 116 T HN 0.369 nan 8.240 nan 0.000 0.601 117 F N 1.888 121.825 119.950 -0.023 0.000 2.577 117 F HA 0.301 4.827 4.527 -0.001 0.000 0.359 117 F C -2.053 173.729 175.800 -0.030 0.000 1.535 117 F CA -1.633 56.361 58.000 -0.009 0.000 1.093 117 F CB 1.324 40.339 39.000 0.024 0.000 1.613 117 F HN -0.125 nan 8.300 nan 0.000 0.558 118 P HA -0.215 nan 4.420 nan 0.000 0.220 118 P C 0.662 177.967 177.300 0.009 0.000 1.144 118 P CA 1.464 64.499 63.100 -0.109 0.000 0.800 118 P CB 0.285 31.895 31.700 -0.150 0.000 0.772 119 K N -0.849 119.590 120.400 0.064 0.000 2.469 119 K HA 0.138 4.458 4.320 -0.001 0.000 0.201 119 K C 0.196 176.853 176.600 0.095 0.000 1.028 119 K CA -0.468 55.861 56.287 0.071 0.000 1.170 119 K CB -0.026 32.509 32.500 0.058 0.000 0.874 119 K HN 0.093 nan 8.250 nan 0.000 0.507 120 L N 2.093 123.395 121.223 0.131 0.000 2.255 120 L HA 0.118 4.457 4.340 -0.001 0.000 0.289 120 L C -0.290 176.644 176.870 0.107 0.000 1.046 120 L CA -0.001 54.910 54.840 0.119 0.000 0.816 120 L CB 0.827 42.973 42.059 0.144 0.000 1.197 120 L HN 0.028 nan 8.230 nan 0.000 0.427 121 E N 4.746 124.994 120.200 0.079 0.000 1.963 121 E HA 0.152 4.501 4.350 -0.001 0.000 0.274 121 E C -0.394 176.201 176.600 -0.007 0.000 1.061 121 E CA -0.442 55.984 56.400 0.043 0.000 0.847 121 E CB 0.755 30.532 29.700 0.128 0.000 1.083 121 E HN 0.485 nan 8.360 nan 0.000 0.402 122 M N 2.410 121.932 119.600 -0.129 0.000 2.243 122 M HA 0.128 4.607 4.480 -0.001 0.000 0.341 122 M C -1.135 174.905 176.300 -0.433 0.000 1.130 122 M CA 0.558 55.761 55.300 -0.160 0.000 1.162 122 M CB 0.298 32.818 32.600 -0.133 0.000 1.497 122 M HN 0.336 nan 8.290 nan 0.000 0.456 123 Y N 4.079 124.312 120.300 -0.112 0.000 2.317 123 Y HA 0.380 4.930 4.550 -0.001 0.000 0.329 123 Y C -1.263 174.685 175.900 0.079 0.000 1.101 123 Y CA -0.675 57.383 58.100 -0.071 0.000 1.228 123 Y CB 0.848 39.185 38.460 -0.205 0.000 1.123 123 Y HN 0.438 nan 8.280 nan 0.000 0.457 124 L N 4.745 126.016 121.223 0.080 0.000 2.265 124 L HA 0.464 4.803 4.340 -0.001 0.000 0.288 124 L C -0.440 176.442 176.870 0.020 0.000 1.058 124 L CA -0.426 54.471 54.840 0.094 0.000 0.809 124 L CB 0.369 42.431 42.059 0.007 0.000 1.179 124 L HN 0.605 nan 8.230 nan 0.000 0.429 125 H N 1.335 120.441 119.070 0.061 0.000 2.651 125 H HA 0.588 5.143 4.556 -0.001 0.000 0.353 125 H C -0.841 174.491 175.328 0.008 0.000 1.178 125 H CA -0.770 55.303 56.048 0.041 0.000 1.224 125 H CB 1.893 31.679 29.762 0.040 0.000 1.702 125 H HN 0.534 nan 8.280 nan 0.000 0.550 126 E N 0.708 120.973 120.200 0.108 0.000 2.291 126 E HA 0.672 5.022 4.350 -0.001 0.000 0.276 126 E C -1.778 174.833 176.600 0.017 0.000 0.896 126 E CA -0.769 55.657 56.400 0.045 0.000 0.774 126 E CB 1.265 30.979 29.700 0.023 0.000 1.227 126 E HN 0.776 nan 8.360 nan 0.000 0.413 127 A N 3.400 126.205 122.820 -0.025 0.000 2.536 127 A HA 0.442 4.762 4.320 -0.001 0.000 0.293 127 A C -1.295 176.195 177.584 -0.156 0.000 1.119 127 A CA -0.852 51.135 52.037 -0.083 0.000 0.654 127 A CB 1.354 20.295 19.000 -0.098 0.000 1.291 127 A HN 0.541 nan 8.150 nan 0.000 0.439 128 Q N -0.348 119.281 119.800 -0.284 0.000 2.396 128 Q HA 0.279 4.618 4.340 -0.001 0.000 0.221 128 Q C 0.862 176.618 176.000 -0.406 0.000 1.025 128 Q CA 0.374 55.944 55.803 -0.389 0.000 0.946 128 Q CB 0.402 28.821 28.738 -0.531 0.000 1.224 128 Q HN 0.802 nan 8.270 nan 0.000 0.539 129 T N 0.976 115.368 114.554 -0.271 0.000 2.684 129 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 129 T C 1.584 176.179 174.700 -0.175 0.000 1.036 129 T CA 1.980 63.976 62.100 -0.173 0.000 1.148 129 T CB -0.385 68.444 68.868 -0.064 0.000 0.863 129 T HN 0.600 nan 8.240 nan 0.000 0.436 130 H N 1.313 120.346 119.070 -0.060 0.000 2.319 130 H HA -0.048 4.507 4.556 -0.001 0.000 0.299 130 H C 2.084 177.385 175.328 -0.045 0.000 1.092 130 H CA 1.190 57.214 56.048 -0.040 0.000 1.302 130 H CB -0.636 29.109 29.762 -0.029 0.000 1.373 130 H HN 0.283 nan 8.280 nan 0.000 0.497 131 Q N 1.141 120.617 119.800 -0.540 0.000 2.002 131 Q HA -0.068 4.271 4.340 -0.001 0.000 0.204 131 Q C 2.981 178.876 176.000 -0.175 0.000 0.988 131 Q CA 1.207 56.848 55.803 -0.270 0.000 0.843 131 Q CB -0.585 27.948 28.738 -0.343 0.000 0.908 131 Q HN 0.496 nan 8.270 nan 0.000 0.420 132 L N 0.080 121.178 121.223 -0.209 0.000 2.079 132 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 132 L C 2.363 179.115 176.870 -0.197 0.000 1.081 132 L CA 0.548 55.282 54.840 -0.177 0.000 0.752 132 L CB -0.453 41.503 42.059 -0.172 0.000 0.896 132 L HN 0.186 nan 8.230 nan 0.000 0.433 133 L N -0.268 120.838 121.223 -0.195 0.000 2.056 133 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 133 L C 2.732 179.544 176.870 -0.096 0.000 1.078 133 L CA 1.969 56.667 54.840 -0.237 0.000 0.749 133 L CB -1.129 40.845 42.059 -0.142 0.000 0.901 133 L HN 0.153 nan 8.230 nan 0.000 0.433 134 A N -1.277 121.528 122.820 -0.025 0.000 1.858 134 A HA -0.257 4.063 4.320 -0.001 0.000 0.216 134 A C 2.180 179.764 177.584 0.000 0.000 1.190 134 A CA 1.639 53.693 52.037 0.027 0.000 0.617 134 A CB -0.526 18.494 19.000 0.034 0.000 0.827 134 A HN 0.535 nan 8.150 nan 0.000 0.443 135 Q N -1.132 118.639 119.800 -0.049 0.000 2.124 135 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 135 Q C 2.072 178.028 176.000 -0.072 0.000 0.977 135 Q CA 1.406 57.169 55.803 -0.068 0.000 0.850 135 Q CB -0.348 28.327 28.738 -0.105 0.000 0.901 135 Q HN 0.605 nan 8.270 nan 0.000 0.429 136 L N 1.143 122.305 121.223 -0.103 0.000 2.046 136 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 136 L C 1.798 178.702 176.870 0.056 0.000 1.077 136 L CA 2.113 56.894 54.840 -0.097 0.000 0.747 136 L CB -0.425 41.465 42.059 -0.281 0.000 0.896 136 L HN 0.115 nan 8.230 nan 0.000 0.432 137 D N -1.327 119.159 120.400 0.143 0.000 2.117 137 D HA -0.165 4.475 4.640 -0.001 0.000 0.197 137 D C 2.061 178.421 176.300 0.101 0.000 0.987 137 D CA 1.441 55.576 54.000 0.225 0.000 0.829 137 D CB 0.049 40.997 40.800 0.247 0.000 0.961 137 D HN 0.383 nan 8.370 nan 0.000 0.460 138 S N -1.359 114.371 115.700 0.050 0.000 2.447 138 S HA 0.142 4.612 4.470 -0.001 0.000 0.233 138 S C 1.741 176.346 174.600 0.009 0.000 1.006 138 S CA 0.995 59.207 58.200 0.020 0.000 0.957 138 S CB 0.166 63.365 63.200 -0.003 0.000 0.773 138 S HN 0.602 nan 8.310 nan 0.000 0.507 139 G N 1.024 109.829 108.800 0.007 0.000 2.195 139 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.224 139 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.224 139 G C 0.921 175.792 174.900 -0.048 0.000 0.990 139 G CA 0.335 45.435 45.100 -0.000 0.000 0.639 139 G HN 0.315 nan 8.290 nan 0.000 0.514 140 K N -0.085 120.267 120.400 -0.080 0.000 2.063 140 K HA 0.087 4.406 4.320 -0.001 0.000 0.208 140 K C 1.370 177.843 176.600 -0.212 0.000 1.048 140 K CA 0.868 57.066 56.287 -0.148 0.000 0.928 140 K CB -0.173 32.241 32.500 -0.143 0.000 0.713 140 K HN 0.524 nan 8.250 nan 0.000 0.442 141 L N 1.122 122.242 121.223 -0.172 0.000 2.331 141 L HA 0.160 4.499 4.340 -0.001 0.000 0.275 141 L C 1.035 177.845 176.870 -0.099 0.000 1.022 141 L CA -0.542 54.189 54.840 -0.182 0.000 0.812 141 L CB 1.567 43.497 42.059 -0.215 0.000 1.257 141 L HN -0.074 nan 8.230 nan 0.000 0.435 142 D N 1.209 121.567 120.400 -0.069 0.000 2.183 142 D HA 0.158 4.797 4.640 -0.001 0.000 0.205 142 D C 0.284 176.363 176.300 -0.368 0.000 0.962 142 D CA 0.804 54.752 54.000 -0.088 0.000 0.849 142 D CB 0.722 41.543 40.800 0.034 0.000 0.978 142 D HN 0.541 nan 8.370 nan 0.000 0.488 143 A N -0.116 122.518 122.820 -0.310 0.000 2.612 143 A HA 0.569 4.889 4.320 -0.001 0.000 0.293 143 A C -1.423 176.043 177.584 -0.198 0.000 1.075 143 A CA -0.526 51.311 52.037 -0.333 0.000 0.680 143 A CB 1.777 20.503 19.000 -0.456 0.000 1.279 143 A HN -0.100 nan 8.150 nan 0.000 0.411 144 V N 1.356 121.161 119.914 -0.183 0.000 2.789 144 V HA 0.534 4.653 4.120 -0.001 0.000 0.311 144 V C -0.804 175.217 176.094 -0.121 0.000 1.073 144 V CA -0.306 61.902 62.300 -0.154 0.000 0.921 144 V CB 1.906 33.602 31.823 -0.212 0.000 1.009 144 V HN 0.724 nan 8.190 nan 0.000 0.426 145 I N 6.155 126.675 120.570 -0.082 0.000 2.389 145 I HA 0.650 4.819 4.170 -0.001 0.000 0.288 145 I C -0.416 175.661 176.117 -0.067 0.000 0.999 145 I CA -0.353 60.908 61.300 -0.064 0.000 1.129 145 I CB 1.276 39.264 38.000 -0.021 0.000 1.288 145 I HN 0.542 nan 8.210 nan 0.000 0.444 146 L N 3.490 124.660 121.223 -0.089 0.000 2.828 146 L HA 0.897 5.236 4.340 -0.001 0.000 0.264 146 L C -1.040 175.772 176.870 -0.097 0.000 1.106 146 L CA -1.114 53.679 54.840 -0.078 0.000 0.955 146 L CB 1.870 43.877 42.059 -0.087 0.000 1.558 146 L HN 0.458 nan 8.230 nan 0.000 0.386 147 A N 1.488 124.264 122.820 -0.073 0.000 2.302 147 A HA 0.575 4.894 4.320 -0.001 0.000 0.295 147 A C -0.030 177.511 177.584 -0.072 0.000 1.235 147 A CA -0.461 51.527 52.037 -0.082 0.000 0.876 147 A CB -0.186 18.786 19.000 -0.047 0.000 1.133 147 A HN 0.608 nan 8.150 nan 0.000 0.533 148 L N 3.294 124.466 121.223 -0.086 0.000 2.601 148 L HA 0.217 4.556 4.340 -0.001 0.000 0.277 148 L C 0.488 177.335 176.870 -0.039 0.000 1.219 148 L CA 0.044 54.846 54.840 -0.064 0.000 0.915 148 L CB -0.246 41.772 42.059 -0.068 0.000 1.160 148 L HN 0.641 nan 8.230 nan 0.000 0.494 149 V N 0.566 120.467 119.914 -0.021 0.000 3.119 149 V HA 0.477 4.596 4.120 -0.001 0.000 0.311 149 V C 0.711 176.811 176.094 0.010 0.000 1.259 149 V CA -0.936 61.363 62.300 -0.002 0.000 1.067 149 V CB 1.713 33.542 31.823 0.009 0.000 1.123 149 V HN 0.576 nan 8.190 nan 0.000 0.463 150 K N 1.129 121.540 120.400 0.019 0.000 2.009 150 K HA -0.170 4.149 4.320 -0.001 0.000 0.210 150 K C 1.913 178.536 176.600 0.038 0.000 1.049 150 K CA 2.628 58.928 56.287 0.023 0.000 0.929 150 K CB -0.617 31.898 32.500 0.024 0.000 0.714 150 K HN 0.839 nan 8.250 nan 0.000 0.440 151 E N 0.689 120.919 120.200 0.049 0.000 2.171 151 E HA -0.169 4.181 4.350 -0.001 0.000 0.197 151 E C 1.648 178.333 176.600 0.142 0.000 0.997 151 E CA 1.574 58.023 56.400 0.083 0.000 0.810 151 E CB -0.927 28.823 29.700 0.082 0.000 0.738 151 E HN 0.502 nan 8.360 nan 0.000 0.467 152 S N 0.290 116.049 115.700 0.097 0.000 2.727 152 S HA -0.022 4.448 4.470 -0.001 0.000 0.226 152 S C 1.624 176.332 174.600 0.180 0.000 0.963 152 S CA 0.616 58.894 58.200 0.129 0.000 0.950 152 S CB -0.046 63.147 63.200 -0.010 0.000 0.779 152 S HN 0.295 nan 8.310 nan 0.000 0.532 153 E N 1.475 121.748 120.200 0.123 0.000 2.107 153 E HA 0.032 4.382 4.350 -0.001 0.000 0.191 153 E C 2.150 178.763 176.600 0.020 0.000 0.982 153 E CA 0.807 57.240 56.400 0.055 0.000 0.809 153 E CB -0.413 29.299 29.700 0.020 0.000 0.756 153 E HN 0.712 nan 8.360 nan 0.000 0.459 154 A N 0.237 123.047 122.820 -0.018 0.000 2.024 154 A HA -0.095 4.224 4.320 -0.001 0.000 0.220 154 A C 0.587 177.938 177.584 -0.388 0.000 1.164 154 A CA 0.956 52.841 52.037 -0.253 0.000 0.643 154 A CB -0.409 18.333 19.000 -0.431 0.000 0.806 154 A HN 0.167 nan 8.150 nan 0.000 0.451 155 F N -1.040 118.864 119.950 -0.076 0.000 2.377 155 F HA 0.494 5.021 4.527 -0.001 0.000 0.335 155 F C 0.615 176.309 175.800 -0.175 0.000 1.099 155 F CA -1.397 56.534 58.000 -0.114 0.000 1.072 155 F CB 0.258 39.185 39.000 -0.122 0.000 1.417 155 F HN -0.162 nan 8.300 nan 0.000 0.495 156 I N 1.374 121.885 120.570 -0.098 0.000 2.352 156 I HA 0.147 4.316 4.170 -0.001 0.000 0.290 156 I C -0.205 175.723 176.117 -0.314 0.000 1.036 156 I CA -0.287 60.824 61.300 -0.316 0.000 1.336 156 I CB -0.024 37.519 38.000 -0.761 0.000 1.407 156 I HN 0.580 nan 8.210 nan 0.000 0.497 157 E N 5.437 125.539 120.200 -0.165 0.000 2.191 157 E HA 0.516 4.865 4.350 -0.001 0.000 0.278 157 E C -1.000 175.547 176.600 -0.088 0.000 0.972 157 E CA -0.673 55.656 56.400 -0.118 0.000 0.804 157 E CB 2.562 32.224 29.700 -0.064 0.000 1.110 157 E HN 0.272 nan 8.360 nan 0.000 0.394 158 V N 4.355 124.232 119.914 -0.061 0.000 2.357 158 V HA 0.223 4.343 4.120 -0.001 0.000 0.281 158 V C -2.411 173.672 176.094 -0.019 0.000 1.015 158 V CA -2.100 60.196 62.300 -0.007 0.000 0.827 158 V CB 1.144 33.005 31.823 0.064 0.000 1.018 158 V HN 0.566 nan 8.190 nan 0.000 0.432 159 P HA 0.153 nan 4.420 nan 0.000 0.260 159 P C 0.643 177.926 177.300 -0.028 0.000 1.185 159 P CA 0.480 63.550 63.100 -0.050 0.000 0.763 159 P CB 0.770 32.452 31.700 -0.030 0.000 0.776 160 L N 3.749 124.918 121.223 -0.089 0.000 2.200 160 L HA 0.257 4.596 4.340 -0.001 0.000 0.200 160 L C 0.581 177.523 176.870 0.120 0.000 1.072 160 L CA 0.772 55.611 54.840 -0.001 0.000 0.787 160 L CB -0.157 41.870 42.059 -0.054 0.000 0.957 160 L HN 0.394 nan 8.230 nan 0.000 0.459 161 F N -3.278 116.679 119.950 0.011 0.000 2.769 161 F HA 0.455 4.982 4.527 -0.001 0.000 0.313 161 F C -1.926 173.835 175.800 -0.064 0.000 1.146 161 F CA -1.762 56.237 58.000 -0.002 0.000 0.934 161 F CB 0.458 39.488 39.000 0.050 0.000 1.283 161 F HN -0.304 nan 8.300 nan 0.000 0.443 162 D N 1.475 121.960 120.400 0.142 0.000 2.198 162 D HA 0.329 4.968 4.640 -0.001 0.000 0.245 162 D C -1.072 175.197 176.300 -0.052 0.000 1.079 162 D CA -0.011 53.979 54.000 -0.018 0.000 0.854 162 D CB 1.662 42.433 40.800 -0.049 0.000 1.148 162 D HN 0.714 nan 8.370 nan 0.000 0.456 163 E N 3.282 123.425 120.200 -0.095 0.000 2.165 163 E HA 0.321 4.670 4.350 -0.001 0.000 0.266 163 E C -2.532 173.946 176.600 -0.202 0.000 0.889 163 E CA -2.319 53.940 56.400 -0.236 0.000 0.756 163 E CB 1.592 31.358 29.700 0.111 0.000 1.131 163 E HN 0.168 nan 8.360 nan 0.000 0.411 164 P HA 0.152 nan 4.420 nan 0.000 0.276 164 P C -0.661 176.613 177.300 -0.043 0.000 1.252 164 P CA -0.298 62.733 63.100 -0.116 0.000 0.802 164 P CB 0.951 32.593 31.700 -0.098 0.000 1.035 165 M N 1.291 120.879 119.600 -0.020 0.000 2.190 165 M HA 0.326 4.805 4.480 -0.001 0.000 0.312 165 M C -0.564 175.740 176.300 0.007 0.000 0.990 165 M CA -0.845 54.453 55.300 -0.003 0.000 0.927 165 M CB 1.518 34.115 32.600 -0.005 0.000 1.571 165 M HN 0.126 nan 8.290 nan 0.000 0.427 166 L N 2.524 123.762 121.223 0.024 0.000 2.416 166 L HA 0.564 4.904 4.340 -0.001 0.000 0.262 166 L C -0.389 176.513 176.870 0.053 0.000 1.093 166 L CA -0.491 54.376 54.840 0.044 0.000 0.801 166 L CB 0.637 42.743 42.059 0.079 0.000 1.191 166 L HN 0.532 nan 8.230 nan 0.000 0.459 167 L N 1.302 122.555 121.223 0.050 0.000 2.357 167 L HA 0.754 5.093 4.340 -0.001 0.000 0.273 167 L C -0.374 176.531 176.870 0.057 0.000 1.080 167 L CA 0.007 54.865 54.840 0.029 0.000 0.803 167 L CB 1.235 43.298 42.059 0.007 0.000 1.174 167 L HN 0.686 nan 8.230 nan 0.000 0.443 168 A N 6.618 129.439 122.820 0.002 0.000 2.335 168 A HA 0.755 5.075 4.320 -0.001 0.000 0.304 168 A C -0.878 176.584 177.584 -0.203 0.000 1.118 168 A CA -0.507 51.476 52.037 -0.089 0.000 0.757 168 A CB 0.574 19.607 19.000 0.054 0.000 1.188 168 A HN 0.749 nan 8.150 nan 0.000 0.460 169 I N -0.738 119.639 120.570 -0.322 0.000 2.969 169 I HA 0.759 4.929 4.170 -0.001 0.000 0.307 169 I C -0.704 175.193 176.117 -0.367 0.000 1.149 169 I CA -1.400 59.613 61.300 -0.478 0.000 1.008 169 I CB 1.836 39.416 38.000 -0.700 0.000 1.232 169 I HN 0.684 nan 8.210 nan 0.000 0.435 170 Y N 0.659 120.867 120.300 -0.153 0.000 2.336 170 Y HA 0.421 4.970 4.550 -0.001 0.000 0.331 170 Y C 1.165 177.036 175.900 -0.048 0.000 1.211 170 Y CA -0.705 57.339 58.100 -0.093 0.000 1.346 170 Y CB 0.167 38.593 38.460 -0.056 0.000 1.271 170 Y HN 0.634 nan 8.280 nan 0.000 0.538 171 E N 0.590 120.854 120.200 0.107 0.000 2.114 171 E HA -0.229 4.120 4.350 -0.001 0.000 0.199 171 E C 0.410 177.075 176.600 0.109 0.000 1.008 171 E CA 1.829 58.268 56.400 0.065 0.000 0.810 171 E CB -0.126 29.604 29.700 0.050 0.000 0.739 171 E HN 0.765 nan 8.360 nan 0.000 0.456 172 D N -0.058 120.472 120.400 0.216 0.000 2.396 172 D HA -0.031 4.608 4.640 -0.001 0.000 0.255 172 D C -0.089 176.332 176.300 0.203 0.000 1.224 172 D CA 0.539 54.653 54.000 0.189 0.000 0.894 172 D CB -0.335 40.559 40.800 0.157 0.000 0.939 172 D HN 0.162 nan 8.370 nan 0.000 0.506 173 H N -0.375 118.675 119.070 -0.034 0.000 2.463 173 H HA 0.150 4.705 4.556 -0.001 0.000 0.332 173 H C -1.659 173.566 175.328 -0.172 0.000 1.127 173 H CA -1.990 53.909 56.048 -0.249 0.000 1.238 173 H CB 2.218 31.562 29.762 -0.697 0.000 1.478 173 H HN -0.215 nan 8.280 nan 0.000 0.499 174 P HA -0.208 nan 4.420 nan 0.000 0.215 174 P C 0.976 178.376 177.300 0.166 0.000 1.163 174 P CA 1.439 64.431 63.100 -0.179 0.000 0.894 174 P CB -0.020 31.473 31.700 -0.345 0.000 0.791 175 W N -0.711 120.684 121.300 0.158 0.000 2.848 175 W HA 0.245 4.904 4.660 -0.001 0.000 0.241 175 W C 2.112 178.654 176.519 0.039 0.000 1.289 175 W CA -0.000 57.404 57.345 0.100 0.000 1.396 175 W CB -2.082 27.434 29.460 0.093 0.000 1.138 175 W HN -0.006 nan 8.180 nan 0.000 0.677 176 A N 2.001 124.954 122.820 0.221 0.000 2.042 176 A HA -0.290 4.030 4.320 -0.001 0.000 0.222 176 A C 1.651 179.282 177.584 0.079 0.000 1.167 176 A CA 2.252 54.347 52.037 0.097 0.000 0.649 176 A CB -0.920 18.114 19.000 0.056 0.000 0.809 176 A HN 0.451 nan 8.150 nan 0.000 0.457 177 N N -1.532 117.223 118.700 0.092 0.000 2.203 177 N HA 0.099 4.838 4.740 -0.001 0.000 0.207 177 N C 0.572 176.115 175.510 0.054 0.000 1.130 177 N CA -0.338 52.748 53.050 0.061 0.000 0.861 177 N CB 0.149 38.666 38.487 0.050 0.000 1.005 177 N HN 0.290 nan 8.380 nan 0.000 0.507 178 R N 0.626 121.169 120.500 0.072 0.000 2.738 178 R HA 0.085 4.425 4.340 -0.001 0.000 0.275 178 R C 0.514 176.820 176.300 0.010 0.000 1.121 178 R CA -0.015 56.102 56.100 0.028 0.000 1.207 178 R CB 0.548 30.850 30.300 0.003 0.000 1.141 178 R HN 0.336 nan 8.270 nan 0.000 0.571 179 E N -0.822 119.369 120.200 -0.015 0.000 2.465 179 E HA 0.198 4.547 4.350 -0.001 0.000 0.209 179 E C -0.804 175.781 176.600 -0.024 0.000 0.951 179 E CA 0.015 56.408 56.400 -0.012 0.000 0.997 179 E CB 0.819 30.511 29.700 -0.014 0.000 1.025 179 E HN 0.586 nan 8.360 nan 0.000 0.500 180 A N -0.156 122.632 122.820 -0.054 0.000 2.583 180 A HA 0.490 4.810 4.320 -0.001 0.000 0.292 180 A C -1.723 175.773 177.584 -0.147 0.000 1.045 180 A CA -0.618 51.375 52.037 -0.075 0.000 0.672 180 A CB 1.533 20.497 19.000 -0.060 0.000 1.283 180 A HN -0.035 nan 8.150 nan 0.000 0.419 181 V N 2.660 122.467 119.914 -0.178 0.000 2.531 181 V HA 0.620 4.739 4.120 -0.001 0.000 0.301 181 V C -2.400 173.550 176.094 -0.241 0.000 1.034 181 V CA -1.450 60.664 62.300 -0.311 0.000 0.865 181 V CB 2.056 33.610 31.823 -0.448 0.000 0.995 181 V HN 0.797 nan 8.190 nan 0.000 0.424 182 P HA 0.224 nan 4.420 nan 0.000 0.279 182 P C 0.858 178.064 177.300 -0.157 0.000 1.239 182 P CA -0.395 62.612 63.100 -0.154 0.000 0.789 182 P CB 1.043 32.666 31.700 -0.128 0.000 0.933 183 M N 2.523 122.067 119.600 -0.094 0.000 2.143 183 M HA -0.208 4.271 4.480 -0.001 0.000 0.258 183 M C 2.082 178.358 176.300 -0.039 0.000 1.071 183 M CA 2.126 57.385 55.300 -0.068 0.000 1.088 183 M CB -2.073 30.540 32.600 0.021 0.000 1.360 183 M HN 0.489 nan 8.290 nan 0.000 0.404 184 A N 0.437 123.241 122.820 -0.026 0.000 1.927 184 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 184 A C 1.799 179.376 177.584 -0.011 0.000 1.185 184 A CA 2.133 54.170 52.037 -0.001 0.000 0.639 184 A CB -0.804 18.188 19.000 -0.013 0.000 0.820 184 A HN 0.468 nan 8.150 nan 0.000 0.451 185 D N -0.358 119.990 120.400 -0.088 0.000 2.310 185 D HA -0.056 4.583 4.640 -0.001 0.000 0.212 185 D C 1.855 178.191 176.300 0.060 0.000 0.965 185 D CA 0.695 54.643 54.000 -0.087 0.000 0.879 185 D CB -0.107 40.465 40.800 -0.381 0.000 0.921 185 D HN 0.507 nan 8.370 nan 0.000 0.510 186 L N 0.526 121.758 121.223 0.014 0.000 2.071 186 L HA 0.002 4.341 4.340 -0.001 0.000 0.201 186 L C 2.636 179.554 176.870 0.081 0.000 1.076 186 L CA 0.737 55.612 54.840 0.060 0.000 0.755 186 L CB -0.724 41.231 42.059 -0.172 0.000 0.915 186 L HN -0.062 nan 8.230 nan 0.000 0.445 187 A N 0.687 123.568 122.820 0.102 0.000 2.030 187 A HA -0.275 4.044 4.320 -0.001 0.000 0.226 187 A C 1.703 179.384 177.584 0.161 0.000 1.282 187 A CA 2.077 54.239 52.037 0.207 0.000 0.691 187 A CB -1.529 17.587 19.000 0.193 0.000 0.829 187 A HN 0.516 nan 8.150 nan 0.000 0.497 188 G N -0.735 108.144 108.800 0.132 0.000 3.636 188 G HA2 0.473 4.433 3.960 -0.001 0.000 0.260 188 G HA3 0.473 4.433 3.960 -0.001 0.000 0.260 188 G C -0.193 174.782 174.900 0.125 0.000 1.014 188 G CA 0.597 45.769 45.100 0.119 0.000 1.797 188 G HN 0.698 nan 8.290 nan 0.000 0.637 189 E N -0.272 119.999 120.200 0.118 0.000 2.369 189 E HA 0.193 4.542 4.350 -0.001 0.000 0.279 189 E C -1.403 175.254 176.600 0.096 0.000 1.179 189 E CA -0.753 55.707 56.400 0.099 0.000 0.919 189 E CB 0.958 30.722 29.700 0.106 0.000 1.253 189 E HN 0.133 nan 8.360 nan 0.000 0.421 190 K N 1.981 122.430 120.400 0.082 0.000 2.259 190 K HA 0.634 4.954 4.320 -0.001 0.000 0.249 190 K C -0.744 175.901 176.600 0.075 0.000 0.942 190 K CA -0.693 55.650 56.287 0.094 0.000 0.816 190 K CB 1.323 33.885 32.500 0.103 0.000 1.155 190 K HN 0.397 nan 8.250 nan 0.000 0.428 191 L N -0.053 121.220 121.223 0.084 0.000 2.309 191 L HA 0.605 4.945 4.340 -0.001 0.000 0.261 191 L C -0.643 176.289 176.870 0.104 0.000 1.021 191 L CA -1.448 53.432 54.840 0.067 0.000 0.823 191 L CB 0.825 42.893 42.059 0.016 0.000 1.366 191 L HN 0.368 nan 8.230 nan 0.000 0.423 192 L N 1.494 122.781 121.223 0.106 0.000 2.426 192 L HA 0.437 4.776 4.340 -0.001 0.000 0.271 192 L C -0.033 176.903 176.870 0.111 0.000 1.169 192 L CA 0.483 55.409 54.840 0.143 0.000 0.836 192 L CB 0.741 42.896 42.059 0.159 0.000 1.112 192 L HN 0.585 nan 8.230 nan 0.000 0.465 193 M N 2.481 122.145 119.600 0.108 0.000 2.658 193 M HA 0.477 4.956 4.480 -0.001 0.000 0.295 193 M C -0.686 175.628 176.300 0.023 0.000 1.248 193 M CA -0.747 54.599 55.300 0.076 0.000 0.843 193 M CB 2.541 35.207 32.600 0.110 0.000 1.749 193 M HN 0.384 nan 8.290 nan 0.000 0.464 194 L N 0.743 121.962 121.223 -0.006 0.000 2.475 194 L HA 0.270 4.609 4.340 -0.001 0.000 0.253 194 L C 0.685 177.535 176.870 -0.034 0.000 1.198 194 L CA -0.202 54.578 54.840 -0.100 0.000 0.814 194 L CB 0.488 42.423 42.059 -0.207 0.000 1.134 194 L HN 0.677 nan 8.230 nan 0.000 0.478 195 E N 0.872 121.039 120.200 -0.055 0.000 2.392 195 E HA -0.002 4.347 4.350 -0.001 0.000 0.256 195 E C -0.826 175.887 176.600 0.189 0.000 1.145 195 E CA -0.731 55.702 56.400 0.054 0.000 0.929 195 E CB 0.708 30.438 29.700 0.050 0.000 0.998 195 E HN 0.424 nan 8.360 nan 0.000 0.442 196 D N 0.831 121.314 120.400 0.139 0.000 2.449 196 D HA 0.126 4.765 4.640 -0.001 0.000 0.236 196 D C 0.723 177.120 176.300 0.162 0.000 1.149 196 D CA 1.611 55.695 54.000 0.139 0.000 0.878 196 D CB 0.961 41.804 40.800 0.072 0.000 1.198 196 D HN 0.765 nan 8.370 nan 0.000 0.446 197 G N 1.602 110.482 108.800 0.135 0.000 2.231 197 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.206 197 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.206 197 G C -0.077 174.794 174.900 -0.049 0.000 0.996 197 G CA -0.388 44.758 45.100 0.077 0.000 0.645 197 G HN 0.613 nan 8.290 nan 0.000 0.498 198 H N 1.201 120.327 119.070 0.093 0.000 2.541 198 H HA 0.547 5.102 4.556 -0.001 0.000 0.316 198 H C 0.773 176.142 175.328 0.068 0.000 1.043 198 H CA 0.200 56.292 56.048 0.073 0.000 1.232 198 H CB 1.456 31.255 29.762 0.062 0.000 1.406 198 H HN 0.232 nan 8.280 nan 0.000 0.469 199 S N 3.531 119.306 115.700 0.125 0.000 3.988 199 S HA 0.015 4.485 4.470 -0.001 0.000 0.180 199 S C 0.599 175.244 174.600 0.075 0.000 1.242 199 S CA -0.039 58.212 58.200 0.086 0.000 0.947 199 S CB -0.303 62.923 63.200 0.043 0.000 1.519 199 S HN 0.512 nan 8.310 nan 0.000 0.439 200 L N 0.312 121.590 121.223 0.092 0.000 2.718 200 L HA 0.387 4.727 4.340 -0.001 0.000 0.247 200 L C 1.980 178.866 176.870 0.026 0.000 1.028 200 L CA 0.467 55.339 54.840 0.053 0.000 1.031 200 L CB -0.345 41.756 42.059 0.069 0.000 1.910 200 L HN 0.427 nan 8.230 nan 0.000 0.526 201 R N 0.221 120.768 120.500 0.078 0.000 2.057 201 R HA -0.061 4.278 4.340 -0.001 0.000 0.229 201 R C -0.027 176.263 176.300 -0.016 0.000 1.136 201 R CA 1.679 57.828 56.100 0.081 0.000 0.952 201 R CB -0.298 30.123 30.300 0.202 0.000 0.848 201 R HN 0.345 nan 8.270 nan 0.000 0.430 202 D N 0.836 121.336 120.400 0.167 0.000 2.856 202 D HA -0.036 4.603 4.640 -0.001 0.000 0.242 202 D C 0.510 176.819 176.300 0.014 0.000 1.226 202 D CA 0.451 54.630 54.000 0.297 0.000 0.855 202 D CB 0.652 41.630 40.800 0.298 0.000 1.065 202 D HN 0.423 nan 8.370 nan 0.000 0.462 203 Q N -0.615 119.067 119.800 -0.197 0.000 1.719 203 Q HA 0.091 4.430 4.340 -0.001 0.000 0.171 203 Q C -0.286 175.604 176.000 -0.183 0.000 0.727 203 Q CA -0.130 55.589 55.803 -0.141 0.000 0.786 203 Q CB 0.501 29.213 28.738 -0.044 0.000 1.209 203 Q HN 0.109 nan 8.270 nan 0.000 0.383 204 A N 2.319 124.974 122.820 -0.276 0.000 2.897 204 A HA 0.315 4.635 4.320 -0.001 0.000 0.287 204 A C 0.208 177.651 177.584 -0.236 0.000 1.748 204 A CA -0.197 51.781 52.037 -0.099 0.000 1.397 204 A CB -0.666 18.359 19.000 0.043 0.000 1.049 204 A HN 0.436 nan 8.150 nan 0.000 0.592 205 M N 0.536 120.066 119.600 -0.117 0.000 3.316 205 M HA -0.218 4.261 4.480 -0.001 0.000 0.163 205 M C 1.175 177.242 176.300 -0.389 0.000 1.390 205 M CA 1.535 56.741 55.300 -0.157 0.000 0.870 205 M CB -2.699 29.918 32.600 0.029 0.000 1.280 205 M HN 1.921 nan 8.290 nan 0.000 0.613 206 G N 1.384 109.993 108.800 -0.318 0.000 2.550 206 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.277 206 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.277 206 G C 0.014 174.584 174.900 -0.549 0.000 1.190 206 G CA 0.235 45.192 45.100 -0.239 0.000 0.971 206 G HN 0.737 nan 8.290 nan 0.000 0.559 207 F N 0.003 119.757 119.950 -0.327 0.000 2.802 207 F HA 0.307 4.834 4.527 -0.001 0.000 0.346 207 F C 1.859 177.458 175.800 -0.336 0.000 1.229 207 F CA -0.137 57.678 58.000 -0.310 0.000 1.142 207 F CB 0.183 39.103 39.000 -0.133 0.000 1.146 207 F HN 0.488 nan 8.300 nan 0.000 0.510 208 C N 0.417 119.454 119.300 -0.437 0.000 2.409 208 C HA -0.108 4.352 4.460 -0.001 0.000 0.288 208 C C 1.546 176.559 174.990 0.038 0.000 1.395 208 C CA 0.699 59.594 59.018 -0.205 0.000 1.792 208 C CB -1.937 25.692 27.740 -0.184 0.000 1.847 208 C HN 0.278 nan 8.230 nan 0.000 0.534 217 T N -0.563 114.034 114.554 0.072 0.000 3.688 217 T HA 0.134 4.483 4.350 -0.001 0.000 0.235 217 T C -0.005 174.851 174.700 0.260 0.000 0.649 217 T CA -0.675 61.524 62.100 0.164 0.000 1.302 217 T CB -1.039 67.934 68.868 0.174 0.000 1.026 217 T HN 0.472 nan 8.240 nan 0.000 0.551 218 H N 1.082 120.219 119.070 0.111 0.000 4.313 218 H HA 0.525 5.081 4.556 -0.001 0.000 0.194 218 H C -0.605 174.833 175.328 0.183 0.000 1.339 218 H CA -0.618 55.496 56.048 0.109 0.000 1.317 218 H CB -0.518 29.294 29.762 0.083 0.000 1.521 218 H HN 0.437 nan 8.280 nan 0.000 0.809 219 F N 1.579 121.610 119.950 0.135 0.000 2.670 219 F HA 0.389 4.915 4.527 -0.001 0.000 0.332 219 F C -1.817 174.023 175.800 0.066 0.000 1.179 219 F CA -0.985 57.049 58.000 0.057 0.000 1.076 219 F CB 1.161 40.178 39.000 0.028 0.000 1.322 219 F HN 0.104 nan 8.300 nan 0.000 0.515 220 R N 3.906 123.922 120.500 -0.807 0.000 2.750 220 R HA 0.846 5.186 4.340 -0.001 0.000 0.281 220 R C -0.722 175.117 176.300 -0.768 0.000 0.972 220 R CA -0.974 54.812 56.100 -0.523 0.000 0.912 220 R CB 1.780 31.945 30.300 -0.225 0.000 1.187 220 R HN 0.734 nan 8.270 nan 0.000 0.464 221 A N 0.266 122.865 122.820 -0.368 0.000 2.271 221 A HA 0.430 4.749 4.320 -0.001 0.000 0.288 221 A C 0.920 178.382 177.584 -0.203 0.000 1.094 221 A CA -0.026 51.878 52.037 -0.223 0.000 0.828 221 A CB 0.391 19.366 19.000 -0.042 0.000 1.091 221 A HN 0.833 nan 8.150 nan 0.000 0.493 222 T N -2.545 111.930 114.554 -0.132 0.000 2.959 222 T HA 0.286 4.636 4.350 -0.001 0.000 0.254 222 T C 0.556 175.190 174.700 -0.109 0.000 1.003 222 T CA 0.674 62.712 62.100 -0.103 0.000 0.950 222 T CB -0.457 68.403 68.868 -0.013 0.000 1.090 222 T HN 1.190 nan 8.240 nan 0.000 0.503 223 S N 0.409 116.072 115.700 -0.061 0.000 2.568 223 S HA 0.667 5.136 4.470 -0.001 0.000 0.293 223 S C 0.468 175.070 174.600 0.002 0.000 1.089 223 S CA -0.905 57.292 58.200 -0.005 0.000 0.945 223 S CB 1.914 65.146 63.200 0.054 0.000 1.077 223 S HN -0.005 nan 8.310 nan 0.000 0.485 224 L N 1.095 122.351 121.223 0.055 0.000 2.141 224 L HA 0.070 4.409 4.340 -0.001 0.000 0.209 224 L C 2.334 179.263 176.870 0.098 0.000 1.094 224 L CA 1.837 56.716 54.840 0.065 0.000 0.763 224 L CB -0.837 41.284 42.059 0.103 0.000 0.908 224 L HN 0.788 nan 8.230 nan 0.000 0.437 225 E N -1.237 119.044 120.200 0.135 0.000 2.046 225 E HA -0.192 4.158 4.350 -0.001 0.000 0.190 225 E C 2.182 178.844 176.600 0.103 0.000 0.982 225 E CA 1.548 58.028 56.400 0.132 0.000 0.800 225 E CB -0.721 29.058 29.700 0.131 0.000 0.756 225 E HN 0.422 nan 8.360 nan 0.000 0.449 226 T N 1.117 115.724 114.554 0.089 0.000 2.759 226 T HA -0.154 4.195 4.350 -0.001 0.000 0.269 226 T C 1.884 176.650 174.700 0.110 0.000 1.042 226 T CA 0.985 63.142 62.100 0.094 0.000 1.140 226 T CB -0.168 68.753 68.868 0.087 0.000 0.864 226 T HN -0.004 nan 8.240 nan 0.000 0.455 227 L N 1.463 122.742 121.223 0.093 0.000 2.005 227 L HA 0.113 4.452 4.340 -0.001 0.000 0.207 227 L C 2.642 179.574 176.870 0.103 0.000 1.072 227 L CA 1.944 56.843 54.840 0.100 0.000 0.744 227 L CB -0.823 41.272 42.059 0.060 0.000 0.895 227 L HN 0.170 nan 8.230 nan 0.000 0.433 228 R N -0.421 120.140 120.500 0.103 0.000 2.113 228 R HA -0.217 4.123 4.340 -0.001 0.000 0.244 228 R C 1.939 178.303 176.300 0.108 0.000 1.142 228 R CA 2.010 58.184 56.100 0.124 0.000 0.953 228 R CB -0.427 29.961 30.300 0.148 0.000 0.860 228 R HN 0.526 nan 8.270 nan 0.000 0.438 229 N N -0.010 118.748 118.700 0.097 0.000 2.396 229 N HA -0.111 4.628 4.740 -0.001 0.000 0.180 229 N C 1.678 177.223 175.510 0.058 0.000 1.028 229 N CA 0.873 53.969 53.050 0.076 0.000 0.893 229 N CB -0.040 38.489 38.487 0.069 0.000 0.967 229 N HN 0.310 nan 8.380 nan 0.000 0.440 230 M N 0.347 119.990 119.600 0.071 0.000 2.229 230 M HA -0.057 4.422 4.480 -0.001 0.000 0.264 230 M C 1.999 178.325 176.300 0.042 0.000 1.063 230 M CA 0.732 56.060 55.300 0.048 0.000 1.114 230 M CB -0.515 32.141 32.600 0.092 0.000 1.387 230 M HN -0.099 nan 8.290 nan 0.000 0.420 231 V N 0.420 120.379 119.914 0.075 0.000 2.343 231 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 231 V C 2.695 178.853 176.094 0.106 0.000 1.051 231 V CA 1.797 64.163 62.300 0.110 0.000 1.036 231 V CB -1.342 30.522 31.823 0.068 0.000 0.654 231 V HN 0.469 nan 8.190 nan 0.000 0.451 232 A N 0.269 123.123 122.820 0.056 0.000 1.902 232 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 232 A C 2.288 179.866 177.584 -0.010 0.000 1.181 232 A CA 1.867 53.925 52.037 0.035 0.000 0.623 232 A CB -0.776 18.245 19.000 0.034 0.000 0.818 232 A HN 0.609 nan 8.150 nan 0.000 0.443 233 A N -1.276 121.526 122.820 -0.031 0.000 2.248 233 A HA 0.363 4.683 4.320 -0.001 0.000 0.210 233 A C 1.755 179.236 177.584 -0.172 0.000 1.174 233 A CA 1.237 53.225 52.037 -0.081 0.000 0.750 233 A CB -1.377 17.581 19.000 -0.070 0.000 0.780 233 A HN 1.995 nan 8.150 nan 0.000 0.478 234 G N -0.929 107.739 108.800 -0.219 0.000 2.273 234 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.280 234 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.280 234 G C 0.623 175.252 174.900 -0.453 0.000 1.047 234 G CA 0.594 45.317 45.100 -0.628 0.000 0.869 234 G HN 0.643 nan 8.290 nan 0.000 0.502 235 S N -0.569 115.029 115.700 -0.171 0.000 2.575 235 S HA 0.540 5.009 4.470 -0.001 0.000 0.215 235 S C 1.235 175.838 174.600 0.005 0.000 0.966 235 S CA 0.958 59.093 58.200 -0.108 0.000 0.911 235 S CB 0.657 63.785 63.200 -0.120 0.000 0.780 235 S HN 2.053 nan 8.310 nan 0.000 0.514 236 G N 1.253 110.136 108.800 0.137 0.000 2.359 236 G HA2 0.310 4.269 3.960 -0.001 0.000 0.293 236 G HA3 0.310 4.269 3.960 -0.001 0.000 0.293 236 G C -1.488 173.516 174.900 0.174 0.000 1.300 236 G CA -0.656 44.557 45.100 0.189 0.000 0.888 236 G HN 0.332 nan 8.290 nan 0.000 0.541 237 I N -2.983 117.604 120.570 0.028 0.000 3.067 237 I HA 0.979 5.149 4.170 -0.001 0.000 0.312 237 I C -0.162 175.939 176.117 -0.025 0.000 1.073 237 I CA -0.913 60.339 61.300 -0.081 0.000 1.016 237 I CB 2.333 40.180 38.000 -0.255 0.000 1.227 237 I HN 0.891 nan 8.210 nan 0.000 0.456 238 T N 1.704 116.238 114.554 -0.032 0.000 2.718 238 T HA 0.507 4.856 4.350 -0.001 0.000 0.306 238 T C -1.623 173.074 174.700 -0.005 0.000 1.485 238 T CA -0.629 61.469 62.100 -0.003 0.000 0.997 238 T CB 1.511 70.399 68.868 0.035 0.000 1.504 238 T HN 0.583 nan 8.240 nan 0.000 0.497 239 L N 2.365 123.587 121.223 -0.003 0.000 2.331 239 L HA 0.741 5.081 4.340 -0.001 0.000 0.275 239 L C -0.817 176.063 176.870 0.015 0.000 1.022 239 L CA -0.876 53.964 54.840 0.000 0.000 0.812 239 L CB 1.423 43.471 42.059 -0.018 0.000 1.257 239 L HN 0.443 nan 8.230 nan 0.000 0.435 240 L N 3.514 124.747 121.223 0.017 0.000 2.445 240 L HA 0.500 4.839 4.340 -0.001 0.000 0.262 240 L C -2.434 174.414 176.870 -0.037 0.000 0.974 240 L CA -1.937 52.893 54.840 -0.016 0.000 0.822 240 L CB 2.806 44.858 42.059 -0.012 0.000 1.339 240 L HN 0.345 nan 8.230 nan 0.000 0.409 241 P HA 0.003 nan 4.420 nan 0.000 0.268 241 P C 0.348 177.631 177.300 -0.028 0.000 1.204 241 P CA -0.035 63.044 63.100 -0.034 0.000 0.768 241 P CB 1.271 32.951 31.700 -0.034 0.000 0.842 242 A N 4.440 127.298 122.820 0.064 0.000 1.927 242 A HA -0.203 4.116 4.320 -0.001 0.000 0.220 242 A C 2.200 179.848 177.584 0.107 0.000 1.185 242 A CA 1.662 53.782 52.037 0.137 0.000 0.639 242 A CB -1.462 17.757 19.000 0.366 0.000 0.820 242 A HN 0.607 nan 8.150 nan 0.000 0.451 243 L N -1.288 120.028 121.223 0.155 0.000 2.353 243 L HA -0.128 4.211 4.340 -0.001 0.000 0.220 243 L C 2.470 179.352 176.870 0.020 0.000 1.133 243 L CA 0.728 55.627 54.840 0.098 0.000 0.798 243 L CB -0.363 41.792 42.059 0.160 0.000 0.922 243 L HN 0.469 nan 8.230 nan 0.000 0.445 244 A N -0.741 121.944 122.820 -0.224 0.000 2.337 244 A HA 0.295 4.615 4.320 -0.001 0.000 0.227 244 A C 0.519 177.924 177.584 -0.299 0.000 1.259 244 A CA -0.040 51.698 52.037 -0.499 0.000 0.870 244 A CB 0.040 18.403 19.000 -1.061 0.000 0.927 244 A HN 0.085 nan 8.150 nan 0.000 0.497 245 V N 2.898 122.657 119.914 -0.258 0.000 2.435 245 V HA 0.314 4.434 4.120 -0.001 0.000 0.290 245 V C -1.999 173.916 176.094 -0.299 0.000 1.030 245 V CA -1.720 60.305 62.300 -0.459 0.000 0.881 245 V CB 1.699 33.267 31.823 -0.424 0.000 0.983 245 V HN 0.384 nan 8.190 nan 0.000 0.445 246 P HA 0.249 nan 4.420 nan 0.000 0.272 246 P C -2.383 174.871 177.300 -0.078 0.000 1.230 246 P CA -1.388 61.639 63.100 -0.122 0.000 0.788 246 P CB 0.562 32.232 31.700 -0.050 0.000 0.949 247 P HA -0.105 nan 4.420 nan 0.000 0.216 247 P C -0.107 177.199 177.300 0.011 0.000 1.150 247 P CA 1.455 64.546 63.100 -0.016 0.000 0.837 247 P CB -0.018 31.676 31.700 -0.010 0.000 0.786 248 E N -0.804 119.418 120.200 0.036 0.000 2.373 248 E HA 0.069 4.418 4.350 -0.001 0.000 0.267 248 E C 1.288 177.961 176.600 0.121 0.000 1.032 248 E CA -0.077 56.363 56.400 0.067 0.000 0.889 248 E CB 0.276 30.021 29.700 0.075 0.000 0.984 248 E HN 0.026 nan 8.360 nan 0.000 0.425 249 R N 2.497 123.062 120.500 0.109 0.000 2.115 249 R HA -0.057 4.282 4.340 -0.001 0.000 0.230 249 R C 0.162 176.563 176.300 0.169 0.000 1.111 249 R CA 1.202 57.386 56.100 0.141 0.000 0.976 249 R CB 0.275 30.624 30.300 0.080 0.000 0.870 249 R HN 0.361 nan 8.270 nan 0.000 0.445 250 K N 0.024 120.496 120.400 0.120 0.000 2.318 250 K HA 0.358 4.677 4.320 -0.001 0.000 0.249 250 K C -1.458 175.208 176.600 0.110 0.000 0.942 250 K CA -0.857 55.476 56.287 0.078 0.000 0.808 250 K CB 1.604 34.126 32.500 0.036 0.000 1.189 250 K HN 0.028 nan 8.250 nan 0.000 0.428 251 R N 2.298 122.855 120.500 0.096 0.000 2.858 251 R HA 0.045 4.384 4.340 -0.001 0.000 0.252 251 R C -1.400 174.955 176.300 0.091 0.000 1.063 251 R CA -0.304 55.866 56.100 0.117 0.000 0.955 251 R CB 0.918 31.332 30.300 0.190 0.000 1.259 251 R HN 0.864 nan 8.270 nan 0.000 0.477 252 D N 2.748 123.192 120.400 0.073 0.000 2.706 252 D HA -0.209 4.431 4.640 -0.001 0.000 0.230 252 D C 0.608 176.932 176.300 0.040 0.000 1.184 252 D CA 2.154 56.189 54.000 0.059 0.000 0.628 252 D CB -0.819 40.027 40.800 0.076 0.000 1.019 252 D HN 1.035 nan 8.370 nan 0.000 0.415 253 G N -1.757 107.058 108.800 0.025 0.000 2.153 253 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.252 253 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.252 253 G C 0.264 175.161 174.900 -0.005 0.000 0.994 253 G CA 0.392 45.503 45.100 0.017 0.000 0.698 253 G HN 0.561 nan 8.290 nan 0.000 0.521 254 V N -0.265 119.609 119.914 -0.067 0.000 2.735 254 V HA 0.697 4.816 4.120 -0.001 0.000 0.310 254 V C 0.122 175.982 176.094 -0.391 0.000 1.061 254 V CA -0.905 61.254 62.300 -0.235 0.000 0.913 254 V CB 2.282 33.913 31.823 -0.320 0.000 1.005 254 V HN 0.278 nan 8.190 nan 0.000 0.428 255 V N 4.229 123.877 119.914 -0.443 0.000 2.459 255 V HA 0.499 4.618 4.120 -0.001 0.000 0.295 255 V C -1.266 174.535 176.094 -0.488 0.000 1.029 255 V CA -0.705 61.389 62.300 -0.344 0.000 0.874 255 V CB 1.575 33.306 31.823 -0.152 0.000 0.985 255 V HN 0.773 nan 8.190 nan 0.000 0.438 256 Y N 5.771 126.072 120.300 0.001 0.000 2.356 256 Y HA 0.726 5.275 4.550 -0.001 0.000 0.334 256 Y C -0.255 175.646 175.900 0.000 0.000 0.958 256 Y CA -1.042 57.056 58.100 -0.003 0.000 1.196 256 Y CB 1.379 39.841 38.460 0.003 0.000 1.137 256 Y HN 0.548 nan 8.280 nan 0.000 0.485 257 L N 2.304 123.590 121.223 0.105 0.000 2.381 257 L HA 0.803 5.142 4.340 -0.001 0.000 0.268 257 L C -3.077 173.818 176.870 0.042 0.000 0.997 257 L CA -3.224 51.653 54.840 0.062 0.000 0.818 257 L CB 0.946 43.024 42.059 0.032 0.000 1.310 257 L HN 0.200 nan 8.230 nan 0.000 0.416 258 P HA 0.246 nan 4.420 nan 0.000 0.265 258 P C -0.887 176.399 177.300 -0.023 0.000 1.187 258 P CA 0.286 63.390 63.100 0.007 0.000 0.766 258 P CB 0.546 32.248 31.700 0.003 0.000 0.820 259 A N 3.921 126.726 122.820 -0.025 0.000 2.288 259 A HA 0.716 5.035 4.320 -0.001 0.000 0.320 259 A C -0.026 177.532 177.584 -0.043 0.000 1.217 259 A CA -0.556 51.450 52.037 -0.050 0.000 0.840 259 A CB -0.049 18.923 19.000 -0.046 0.000 1.179 259 A HN 0.603 nan 8.150 nan 0.000 0.504 260 I N -1.700 118.835 120.570 -0.057 0.000 3.264 260 I HA 0.661 4.830 4.170 -0.001 0.000 0.315 260 I C -0.455 175.637 176.117 -0.042 0.000 1.154 260 I CA -1.467 59.807 61.300 -0.043 0.000 0.962 260 I CB 1.779 39.753 38.000 -0.044 0.000 1.265 260 I HN 0.676 nan 8.210 nan 0.000 0.463 261 K N 0.631 121.014 120.400 -0.029 0.000 3.689 261 K HA -0.121 4.198 4.320 -0.001 0.000 0.276 261 K C -2.449 174.145 176.600 -0.010 0.000 0.932 261 K CA 0.108 56.383 56.287 -0.021 0.000 0.758 261 K CB -1.689 30.793 32.500 -0.030 0.000 1.500 261 K HN 0.612 nan 8.250 nan 0.000 0.448 262 P HA 0.160 nan 4.420 nan 0.000 0.285 262 P C -0.917 176.380 177.300 -0.005 0.000 1.285 262 P CA -0.627 62.472 63.100 -0.002 0.000 0.854 262 P CB 1.063 32.766 31.700 0.006 0.000 1.180 263 E N 1.534 121.728 120.200 -0.010 0.000 2.180 263 E HA 0.238 4.587 4.350 -0.001 0.000 0.283 263 E C -2.008 174.585 176.600 -0.011 0.000 1.061 263 E CA -2.032 54.359 56.400 -0.014 0.000 0.861 263 E CB 0.074 29.764 29.700 -0.017 0.000 1.056 263 E HN 0.215 nan 8.360 nan 0.000 0.407 264 P HA 0.074 nan 4.420 nan 0.000 0.267 264 P C -1.009 176.280 177.300 -0.019 0.000 1.205 264 P CA 0.293 63.394 63.100 0.001 0.000 0.765 264 P CB 0.652 32.362 31.700 0.016 0.000 0.828 265 R N 2.139 122.624 120.500 -0.026 0.000 2.836 265 R HA 0.706 5.045 4.340 -0.001 0.000 0.269 265 R C -0.287 175.986 176.300 -0.045 0.000 1.010 265 R CA -1.069 55.003 56.100 -0.046 0.000 0.930 265 R CB 2.584 32.852 30.300 -0.053 0.000 1.218 265 R HN 0.524 nan 8.270 nan 0.000 0.473 266 R N -0.629 119.835 120.500 -0.061 0.000 2.668 266 R HA 0.461 4.801 4.340 -0.001 0.000 0.272 266 R C -1.508 174.731 176.300 -0.102 0.000 1.019 266 R CA -0.831 55.230 56.100 -0.065 0.000 0.894 266 R CB 1.912 32.182 30.300 -0.049 0.000 1.228 266 R HN 0.392 nan 8.270 nan 0.000 0.460 267 T N 3.884 118.369 114.554 -0.116 0.000 2.749 267 T HA 0.371 4.720 4.350 -0.001 0.000 0.287 267 T C 0.092 174.646 174.700 -0.244 0.000 0.970 267 T CA -0.622 61.376 62.100 -0.171 0.000 0.980 267 T CB 0.565 69.361 68.868 -0.121 0.000 0.924 267 T HN 0.319 nan 8.240 nan 0.000 0.456 268 I N 3.614 123.913 120.570 -0.452 0.000 2.325 268 I HA 0.532 4.701 4.170 -0.001 0.000 0.291 268 I C 0.911 176.784 176.117 -0.405 0.000 1.019 268 I CA -0.380 60.613 61.300 -0.511 0.000 1.302 268 I CB 0.529 37.956 38.000 -0.956 0.000 1.401 268 I HN 0.732 nan 8.210 nan 0.000 0.485 269 G N 5.918 114.577 108.800 -0.235 0.000 2.605 269 G HA2 0.650 4.609 3.960 -0.001 0.000 0.296 269 G HA3 0.650 4.609 3.960 -0.001 0.000 0.296 269 G C -1.538 173.297 174.900 -0.109 0.000 1.304 269 G CA -0.673 44.335 45.100 -0.154 0.000 0.941 269 G HN 0.513 nan 8.290 nan 0.000 0.475 270 L N 0.880 122.066 121.223 -0.062 0.000 2.307 270 L HA 0.776 5.116 4.340 -0.001 0.000 0.282 270 L C -0.846 175.988 176.870 -0.059 0.000 1.051 270 L CA -0.764 54.054 54.840 -0.035 0.000 0.804 270 L CB 1.612 43.692 42.059 0.035 0.000 1.197 270 L HN 0.241 nan 8.230 nan 0.000 0.431 271 V N 4.790 124.644 119.914 -0.100 0.000 2.638 271 V HA 0.499 4.618 4.120 -0.001 0.000 0.306 271 V C -1.161 174.857 176.094 -0.127 0.000 1.052 271 V CA -0.549 61.651 62.300 -0.166 0.000 0.885 271 V CB 1.581 33.265 31.823 -0.231 0.000 0.999 271 V HN 0.724 nan 8.190 nan 0.000 0.424 272 Y N 1.576 121.835 120.300 -0.069 0.000 2.562 272 Y HA 0.769 5.318 4.550 -0.001 0.000 0.345 272 Y C -0.219 175.772 175.900 0.152 0.000 1.045 272 Y CA -1.849 56.211 58.100 -0.068 0.000 1.028 272 Y CB 1.196 39.573 38.460 -0.138 0.000 1.297 272 Y HN 0.533 nan 8.280 nan 0.000 0.463 273 R N 3.318 124.070 120.500 0.420 0.000 2.484 273 R HA 0.194 4.533 4.340 -0.001 0.000 0.293 273 R C -2.412 174.103 176.300 0.359 0.000 1.023 273 R CA -1.409 54.927 56.100 0.393 0.000 1.037 273 R CB -0.094 30.382 30.300 0.293 0.000 0.951 273 R HN 0.480 nan 8.270 nan 0.000 0.418 274 P HA -0.074 nan 4.420 nan 0.000 0.268 274 P C 0.662 178.056 177.300 0.157 0.000 1.204 274 P CA 0.694 63.887 63.100 0.156 0.000 0.768 274 P CB 1.141 32.858 31.700 0.028 0.000 0.842 275 G N 2.072 110.974 108.800 0.170 0.000 2.399 275 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.216 275 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.216 275 G C 0.468 175.431 174.900 0.105 0.000 1.096 275 G CA 0.236 45.401 45.100 0.109 0.000 0.650 275 G HN 0.841 nan 8.290 nan 0.000 0.512 276 S N 2.605 118.397 115.700 0.155 0.000 3.799 276 S HA 0.117 4.586 4.470 -0.001 0.000 0.454 276 S C -0.072 174.520 174.600 -0.013 0.000 1.130 276 S CA 0.811 59.077 58.200 0.110 0.000 0.966 276 S CB 0.607 63.945 63.200 0.231 0.000 0.680 276 S HN 0.292 nan 8.310 nan 0.000 0.496 277 P HA -0.095 nan 4.420 nan 0.000 0.216 277 P C 0.820 178.014 177.300 -0.176 0.000 1.150 277 P CA 1.162 64.216 63.100 -0.077 0.000 0.843 277 P CB 0.041 31.710 31.700 -0.053 0.000 0.787 278 L N -0.777 120.273 121.223 -0.289 0.000 2.718 278 L HA 0.121 4.460 4.340 -0.001 0.000 0.242 278 L C 2.359 178.710 176.870 -0.864 0.000 1.203 278 L CA -0.020 54.491 54.840 -0.549 0.000 1.011 278 L CB -0.555 41.118 42.059 -0.644 0.000 1.250 278 L HN -0.049 nan 8.230 nan 0.000 0.437 279 R N 0.143 120.318 120.500 -0.541 0.000 2.119 279 R HA -0.254 4.086 4.340 -0.001 0.000 0.246 279 R C 2.376 178.427 176.300 -0.415 0.000 1.146 279 R CA 2.121 57.918 56.100 -0.505 0.000 0.962 279 R CB -0.204 29.991 30.300 -0.175 0.000 0.863 279 R HN 0.341 nan 8.270 nan 0.000 0.442 280 S N 0.124 115.651 115.700 -0.289 0.000 2.368 280 S HA -0.180 4.290 4.470 -0.001 0.000 0.225 280 S C 2.023 176.491 174.600 -0.220 0.000 1.030 280 S CA 1.321 59.411 58.200 -0.184 0.000 0.999 280 S CB -0.324 62.801 63.200 -0.125 0.000 0.844 280 S HN 0.475 nan 8.310 nan 0.000 0.459 281 R N -0.368 119.918 120.500 -0.356 0.000 2.113 281 R HA -0.168 4.172 4.340 -0.001 0.000 0.231 281 R C 2.150 178.318 176.300 -0.220 0.000 1.129 281 R CA 2.426 58.321 56.100 -0.341 0.000 0.915 281 R CB -0.939 29.052 30.300 -0.515 0.000 0.837 281 R HN 0.654 nan 8.270 nan 0.000 0.430 282 Y N 0.525 120.677 120.300 -0.248 0.000 2.139 282 Y HA -0.300 4.249 4.550 -0.001 0.000 0.282 282 Y C 2.732 178.563 175.900 -0.116 0.000 1.179 282 Y CA 0.661 58.627 58.100 -0.224 0.000 1.161 282 Y CB -0.215 37.968 38.460 -0.461 0.000 0.970 282 Y HN 0.277 nan 8.280 nan 0.000 0.511 283 E N 0.734 120.944 120.200 0.016 0.000 2.033 283 E HA -0.258 4.091 4.350 -0.001 0.000 0.199 283 E C 2.046 178.682 176.600 0.060 0.000 1.011 283 E CA 1.503 57.943 56.400 0.066 0.000 0.815 283 E CB -0.532 29.186 29.700 0.030 0.000 0.755 283 E HN 0.634 nan 8.360 nan 0.000 0.451 284 Q N -0.076 119.736 119.800 0.019 0.000 2.124 284 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 284 Q C 2.261 178.298 176.000 0.062 0.000 0.977 284 Q CA 0.764 56.603 55.803 0.061 0.000 0.850 284 Q CB -0.174 28.605 28.738 0.067 0.000 0.901 284 Q HN 0.108 nan 8.270 nan 0.000 0.429 285 L N 0.743 121.938 121.223 -0.047 0.000 1.970 285 L HA -0.174 4.166 4.340 -0.001 0.000 0.212 285 L C 2.224 179.137 176.870 0.072 0.000 1.071 285 L CA 2.277 57.084 54.840 -0.054 0.000 0.751 285 L CB -1.057 40.963 42.059 -0.065 0.000 0.889 285 L HN 0.153 nan 8.230 nan 0.000 0.432 286 A N -1.385 121.491 122.820 0.092 0.000 1.978 286 A HA -0.202 4.118 4.320 -0.001 0.000 0.220 286 A C 2.213 179.868 177.584 0.119 0.000 1.170 286 A CA 1.605 53.708 52.037 0.110 0.000 0.636 286 A CB -0.541 18.535 19.000 0.126 0.000 0.810 286 A HN 0.520 nan 8.150 nan 0.000 0.448 287 E N 0.071 120.343 120.200 0.120 0.000 2.017 287 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 287 E C 2.441 179.125 176.600 0.140 0.000 0.997 287 E CA 1.340 57.813 56.400 0.123 0.000 0.804 287 E CB -0.628 29.145 29.700 0.122 0.000 0.757 287 E HN 0.494 nan 8.360 nan 0.000 0.448 288 A N 1.129 124.058 122.820 0.182 0.000 1.892 288 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 288 A C 2.423 180.104 177.584 0.162 0.000 1.188 288 A CA 1.679 53.837 52.037 0.202 0.000 0.631 288 A CB -0.772 18.441 19.000 0.353 0.000 0.822 288 A HN 0.260 nan 8.150 nan 0.000 0.447 289 I N -1.513 119.153 120.570 0.161 0.000 2.163 289 I HA -0.238 3.931 4.170 -0.001 0.000 0.240 289 I C 2.750 178.962 176.117 0.157 0.000 1.081 289 I CA 1.512 62.905 61.300 0.154 0.000 1.353 289 I CB -0.413 37.683 38.000 0.159 0.000 1.054 289 I HN 0.321 nan 8.210 nan 0.000 0.407 290 R N 0.917 121.513 120.500 0.160 0.000 2.119 290 R HA -0.249 4.090 4.340 -0.001 0.000 0.246 290 R C 2.315 178.697 176.300 0.135 0.000 1.146 290 R CA 1.855 58.054 56.100 0.166 0.000 0.962 290 R CB -0.341 30.039 30.300 0.134 0.000 0.863 290 R HN 0.427 nan 8.270 nan 0.000 0.442 291 A N 1.070 123.958 122.820 0.113 0.000 1.841 291 A HA -0.242 4.078 4.320 -0.001 0.000 0.216 291 A C 2.106 179.738 177.584 0.079 0.000 1.199 291 A CA 1.817 53.909 52.037 0.090 0.000 0.621 291 A CB -0.646 18.404 19.000 0.083 0.000 0.835 291 A HN 0.281 nan 8.150 nan 0.000 0.445 292 R N -0.878 119.668 120.500 0.076 0.000 2.159 292 R HA -0.054 4.285 4.340 -0.001 0.000 0.237 292 R C 1.465 177.779 176.300 0.022 0.000 1.131 292 R CA 1.857 57.990 56.100 0.055 0.000 0.982 292 R CB -0.410 29.926 30.300 0.059 0.000 0.868 292 R HN 0.426 nan 8.270 nan 0.000 0.453 293 M N 0.561 120.166 119.600 0.010 0.000 2.495 293 M HA 0.129 4.608 4.480 -0.001 0.000 0.237 293 M C -0.302 176.025 176.300 0.045 0.000 1.131 293 M CA -0.261 54.981 55.300 -0.098 0.000 1.032 293 M CB -0.703 31.775 32.600 -0.205 0.000 1.513 293 M HN -0.024 nan 8.290 nan 0.000 0.488 294 D N 0.806 121.261 120.400 0.092 0.000 2.425 294 D HA 0.311 4.950 4.640 -0.001 0.000 0.247 294 D C 1.120 177.487 176.300 0.112 0.000 1.147 294 D CA 1.086 55.155 54.000 0.115 0.000 0.879 294 D CB 0.583 41.439 40.800 0.093 0.000 1.179 294 D HN 0.527 nan 8.370 nan 0.000 0.456 295 G N 3.337 112.219 108.800 0.137 0.000 2.356 295 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.296 295 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.296 295 G C 0.734 175.683 174.900 0.082 0.000 1.022 295 G CA 1.094 46.261 45.100 0.113 0.000 0.961 295 G HN 0.817 nan 8.290 nan 0.000 0.510 296 H N -1.079 117.993 119.070 0.004 0.000 2.544 296 H HA 0.355 4.910 4.556 -0.001 0.000 0.269 296 H C 0.955 176.010 175.328 -0.455 0.000 0.970 296 H CA 0.462 56.346 56.048 -0.273 0.000 1.219 296 H CB 0.100 29.561 29.762 -0.502 0.000 1.421 296 H HN 0.349 nan 8.280 nan 0.000 0.555 297 F N 1.963 121.880 119.950 -0.055 0.000 2.578 297 F HA 0.322 4.848 4.527 -0.001 0.000 0.314 297 F C -0.457 175.303 175.800 -0.066 0.000 1.225 297 F CA -0.673 57.285 58.000 -0.070 0.000 1.215 297 F CB 0.145 39.137 39.000 -0.014 0.000 1.448 297 F HN 0.078 nan 8.300 nan 0.000 0.548 298 D N 0.000 120.385 120.400 -0.025 0.000 6.856 298 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 298 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 298 D CB 0.000 40.801 40.800 0.002 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683