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 1jzr_1_B DATA FIRST_RESID 97 DATA SEQUENCE VEYSRITKFF QEQPLEGYTL FSHRSAPNGF KVAIVLSELG FHYNTIFLDF DATA SEQUENCE NLGEHRAPEF VSVNPNARVP ALIDHGMDNL SIWESGAILL HLVNKYYKET DATA SEQUENCE GNPLLWSDDL ADQSQINAWL FFQTSGHAPM IGQALHFRYF HSQKIASAVE DATA SEQUENCE RYTDEVRRVY GVVEMALAER REALVMELDT XXXXXXXXXX XXXXXSRFFD DATA SEQUENCE YPVWLVGDKL TIADLAFVPW NNVVDRIGIN IKIEFPEVYK WTKHMMRRPA DATA SEQUENCE VIKALRG 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 97 V HA 0.000 nan 4.120 nan 0.000 0.244 97 V C 0.000 176.098 176.094 0.006 0.000 1.182 97 V CA 0.000 62.333 62.300 0.055 0.000 1.235 97 V CB 0.000 31.862 31.823 0.065 0.000 1.184 98 E N 3.137 123.343 120.200 0.011 0.000 2.402 98 E HA 0.506 4.855 4.350 -0.002 0.000 0.244 98 E C -0.500 176.088 176.600 -0.019 0.000 0.945 98 E CA -0.616 55.733 56.400 -0.085 0.000 0.774 98 E CB 0.852 30.522 29.700 -0.051 0.000 1.296 98 E HN 0.691 nan 8.360 nan 0.000 0.414 99 Y N 2.131 122.410 120.300 -0.034 0.000 2.734 99 Y HA 0.424 4.973 4.550 -0.002 0.000 0.278 99 Y C 1.382 177.288 175.900 0.009 0.000 1.108 99 Y CA -0.449 57.634 58.100 -0.028 0.000 1.211 99 Y CB 0.128 38.545 38.460 -0.071 0.000 1.182 99 Y HN 0.336 nan 8.280 nan 0.000 0.547 100 S N 0.747 116.370 115.700 -0.128 0.000 2.442 100 S HA -0.184 4.285 4.470 -0.002 0.000 0.236 100 S C 2.210 176.848 174.600 0.063 0.000 1.007 100 S CA 1.582 59.742 58.200 -0.068 0.000 0.965 100 S CB -0.170 62.975 63.200 -0.093 0.000 0.773 100 S HN 0.722 nan 8.310 nan 0.000 0.504 101 R N 0.300 120.856 120.500 0.094 0.000 2.062 101 R HA 0.025 4.364 4.340 -0.002 0.000 0.226 101 R C 1.991 178.429 176.300 0.230 0.000 1.125 101 R CA 1.478 57.659 56.100 0.135 0.000 0.966 101 R CB -0.309 30.058 30.300 0.111 0.000 0.861 101 R HN 0.389 nan 8.270 nan 0.000 0.433 102 I N 1.219 121.948 120.570 0.264 0.000 2.264 102 I HA -0.214 3.955 4.170 -0.002 0.000 0.248 102 I C 2.050 178.477 176.117 0.516 0.000 1.111 102 I CA 1.532 63.064 61.300 0.386 0.000 1.382 102 I CB -1.500 36.664 38.000 0.273 0.000 1.060 102 I HN 0.233 nan 8.210 nan 0.000 0.418 103 T N 1.035 115.810 114.554 0.368 0.000 2.788 103 T HA -0.171 4.178 4.350 -0.002 0.000 0.268 103 T C 1.928 176.818 174.700 0.318 0.000 1.044 103 T CA 1.298 63.590 62.100 0.321 0.000 1.139 103 T CB -0.125 68.873 68.868 0.217 0.000 0.867 103 T HN 0.332 nan 8.240 nan 0.000 0.454 104 K N 0.532 121.087 120.400 0.258 0.000 2.097 104 K HA 0.001 4.320 4.320 -0.002 0.000 0.206 104 K C 1.851 178.571 176.600 0.200 0.000 1.049 104 K CA 0.968 57.365 56.287 0.183 0.000 0.933 104 K CB -0.361 32.220 32.500 0.136 0.000 0.717 104 K HN 0.279 nan 8.250 nan 0.000 0.442 105 F N 0.674 120.740 119.950 0.194 0.000 2.095 105 F HA -0.197 4.329 4.527 -0.002 0.000 0.298 105 F C 1.417 177.238 175.800 0.035 0.000 1.104 105 F CA 1.473 59.538 58.000 0.108 0.000 1.232 105 F CB -0.145 38.943 39.000 0.146 0.000 0.987 105 F HN -0.095 nan 8.300 nan 0.000 0.475 106 F N 0.128 120.187 119.950 0.183 0.000 2.771 106 F HA -0.060 4.466 4.527 -0.001 0.000 0.299 106 F C 1.987 177.774 175.800 -0.022 0.000 1.177 106 F CA 0.402 58.454 58.000 0.087 0.000 1.450 106 F CB -0.462 38.657 39.000 0.198 0.000 1.114 106 F HN 0.079 nan 8.300 nan 0.000 0.587 107 Q N 0.162 120.009 119.800 0.079 0.000 2.373 107 Q HA 0.001 4.340 4.340 -0.002 0.000 0.210 107 Q C 0.677 176.637 176.000 -0.066 0.000 0.913 107 Q CA 0.563 56.382 55.803 0.027 0.000 0.911 107 Q CB -0.147 28.618 28.738 0.046 0.000 1.040 107 Q HN 0.527 nan 8.270 nan 0.000 0.521 108 E N 0.739 120.847 120.200 -0.153 0.000 3.406 108 E HA 0.220 4.569 4.350 -0.002 0.000 0.210 108 E C -0.701 175.667 176.600 -0.387 0.000 1.167 108 E CA -0.240 56.039 56.400 -0.202 0.000 1.132 108 E CB 0.234 29.848 29.700 -0.142 0.000 1.309 108 E HN -0.101 nan 8.360 nan 0.000 0.424 109 Q N 2.440 121.991 119.800 -0.415 0.000 2.288 109 Q HA 0.270 4.609 4.340 -0.002 0.000 0.254 109 Q C -1.954 173.743 176.000 -0.504 0.000 0.932 109 Q CA -1.918 53.522 55.803 -0.606 0.000 0.902 109 Q CB 0.653 29.140 28.738 -0.418 0.000 1.203 109 Q HN 0.410 nan 8.270 nan 0.000 0.415 110 P HA -0.141 nan 4.420 nan 0.000 0.267 110 P C 0.413 177.496 177.300 -0.362 0.000 1.201 110 P CA -0.165 62.634 63.100 -0.501 0.000 0.775 110 P CB 0.434 31.781 31.700 -0.589 0.000 0.854 111 L N 1.290 122.394 121.223 -0.198 0.000 1.933 111 L HA -0.063 4.276 4.340 -0.002 0.000 0.220 111 L C 0.957 177.784 176.870 -0.071 0.000 1.078 111 L CA 1.560 56.333 54.840 -0.111 0.000 0.773 111 L CB -2.306 39.708 42.059 -0.074 0.000 0.890 111 L HN 0.543 nan 8.230 nan 0.000 0.434 112 E N -1.603 118.563 120.200 -0.056 0.000 2.423 112 E HA 0.655 5.004 4.350 -0.002 0.000 0.269 112 E C 0.058 176.646 176.600 -0.021 0.000 0.948 112 E CA -0.720 55.660 56.400 -0.034 0.000 0.802 112 E CB 1.634 31.308 29.700 -0.043 0.000 1.339 112 E HN 0.461 nan 8.360 nan 0.000 0.445 113 G N -0.549 108.168 108.800 -0.138 0.000 2.384 113 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.204 113 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.204 113 G C -1.762 172.910 174.900 -0.379 0.000 1.237 113 G CA -0.495 44.551 45.100 -0.089 0.000 1.060 113 G HN 0.479 nan 8.290 nan 0.000 0.514 114 Y N -0.664 119.774 120.300 0.231 0.000 2.534 114 Y HA 0.722 5.271 4.550 -0.002 0.000 0.345 114 Y C 0.349 176.376 175.900 0.211 0.000 1.031 114 Y CA -0.553 57.619 58.100 0.120 0.000 1.022 114 Y CB 2.558 41.030 38.460 0.020 0.000 1.292 114 Y HN 0.633 nan 8.280 nan 0.000 0.459 115 T N 3.530 118.221 114.554 0.228 0.000 2.861 115 T HA 0.569 4.918 4.350 -0.002 0.000 0.287 115 T C -1.739 172.911 174.700 -0.084 0.000 1.003 115 T CA -0.520 61.647 62.100 0.111 0.000 0.977 115 T CB 1.320 70.289 68.868 0.169 0.000 0.996 115 T HN 0.415 nan 8.240 nan 0.000 0.448 116 L N 3.593 124.692 121.223 -0.208 0.000 2.333 116 L HA 0.697 5.036 4.340 -0.002 0.000 0.280 116 L C -1.690 174.919 176.870 -0.435 0.000 1.004 116 L CA -0.686 54.032 54.840 -0.204 0.000 0.820 116 L CB 0.700 42.668 42.059 -0.152 0.000 1.247 116 L HN 0.549 nan 8.230 nan 0.000 0.416 117 F N 4.269 124.158 119.950 -0.102 0.000 2.361 117 F HA 0.667 5.193 4.527 -0.001 0.000 0.364 117 F C 0.707 176.445 175.800 -0.104 0.000 1.120 117 F CA 0.120 58.046 58.000 -0.124 0.000 1.102 117 F CB 1.575 40.584 39.000 0.015 0.000 1.183 117 F HN 0.608 nan 8.300 nan 0.000 0.476 118 S N 2.007 117.640 115.700 -0.112 0.000 3.132 118 S HA 0.559 5.028 4.470 -0.002 0.000 0.322 118 S C -1.842 172.821 174.600 0.105 0.000 1.124 118 S CA -0.427 57.730 58.200 -0.072 0.000 0.906 118 S CB 1.494 64.494 63.200 -0.333 0.000 1.349 118 S HN 0.722 nan 8.310 nan 0.000 0.686 119 H N 0.415 119.548 119.070 0.107 0.000 3.086 119 H HA 0.390 4.945 4.556 -0.000 0.000 0.353 119 H C 0.136 175.751 175.328 0.477 0.000 1.134 119 H CA -0.368 55.899 56.048 0.366 0.000 1.248 119 H CB 1.287 31.209 29.762 0.265 0.000 1.878 119 H HN 0.710 nan 8.280 nan 0.000 0.527 120 R N 1.314 121.922 120.500 0.180 0.000 2.316 120 R HA -0.091 4.248 4.340 -0.002 0.000 0.232 120 R C 0.934 177.415 176.300 0.300 0.000 1.137 120 R CA 1.553 57.810 56.100 0.262 0.000 1.012 120 R CB 0.097 30.321 30.300 -0.125 0.000 0.859 120 R HN 0.462 nan 8.270 nan 0.000 0.474 121 S N -1.368 114.576 115.700 0.408 0.000 2.754 121 S HA 0.369 4.838 4.470 -0.002 0.000 0.247 121 S C 0.098 174.813 174.600 0.192 0.000 1.031 121 S CA -0.612 57.732 58.200 0.240 0.000 1.014 121 S CB 1.244 64.563 63.200 0.197 0.000 0.918 121 S HN 0.179 nan 8.310 nan 0.000 0.519 122 A N 2.598 125.622 122.820 0.340 0.000 2.444 122 A HA 0.690 5.009 4.320 -0.002 0.000 0.332 122 A C -1.633 176.045 177.584 0.157 0.000 1.430 122 A CA -1.710 50.431 52.037 0.172 0.000 0.975 122 A CB 0.429 19.545 19.000 0.193 0.000 1.147 122 A HN 0.295 nan 8.150 nan 0.000 0.524 123 P HA -0.196 nan 4.420 nan 0.000 0.216 123 P C 1.229 178.411 177.300 -0.196 0.000 1.157 123 P CA 1.292 64.071 63.100 -0.534 0.000 0.880 123 P CB 0.184 30.830 31.700 -1.757 0.000 0.791 124 N N -0.776 117.897 118.700 -0.045 0.000 2.272 124 N HA -0.103 4.636 4.740 -0.002 0.000 0.185 124 N C 1.929 177.499 175.510 0.100 0.000 1.014 124 N CA 1.611 54.778 53.050 0.194 0.000 0.870 124 N CB -0.950 37.720 38.487 0.306 0.000 0.975 124 N HN 0.205 nan 8.380 nan 0.000 0.433 125 G N -0.056 108.792 108.800 0.080 0.000 2.402 125 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.216 125 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.216 125 G C 1.182 175.963 174.900 -0.197 0.000 1.162 125 G CA 0.244 45.305 45.100 -0.065 0.000 0.777 125 G HN 0.219 nan 8.290 nan 0.000 0.539 126 F N 0.905 120.827 119.950 -0.047 0.000 2.325 126 F HA 0.157 4.683 4.527 -0.003 0.000 0.299 126 F C 2.451 178.219 175.800 -0.054 0.000 1.090 126 F CA 1.085 59.058 58.000 -0.045 0.000 1.392 126 F CB -0.045 38.922 39.000 -0.055 0.000 1.053 126 F HN 0.083 nan 8.300 nan 0.000 0.521 127 K N 0.595 121.056 120.400 0.101 0.000 2.103 127 K HA -0.142 4.177 4.320 -0.002 0.000 0.207 127 K C 1.906 178.494 176.600 -0.020 0.000 1.048 127 K CA 1.388 57.708 56.287 0.056 0.000 0.930 127 K CB -0.165 32.392 32.500 0.096 0.000 0.716 127 K HN 0.130 nan 8.250 nan 0.000 0.444 128 V N 1.060 120.937 119.914 -0.061 0.000 2.255 128 V HA -0.204 3.916 4.120 -0.002 0.000 0.243 128 V C 2.433 178.400 176.094 -0.212 0.000 1.038 128 V CA 1.879 64.098 62.300 -0.135 0.000 1.008 128 V CB -0.851 30.883 31.823 -0.148 0.000 0.645 128 V HN 0.490 nan 8.190 nan 0.000 0.449 129 A N 0.126 122.804 122.820 -0.236 0.000 1.903 129 A HA -0.271 4.048 4.320 -0.002 0.000 0.219 129 A C 2.210 179.722 177.584 -0.120 0.000 1.191 129 A CA 2.408 54.294 52.037 -0.252 0.000 0.638 129 A CB -0.768 18.147 19.000 -0.141 0.000 0.823 129 A HN 0.506 nan 8.150 nan 0.000 0.451 130 I N -0.576 119.970 120.570 -0.039 0.000 2.194 130 I HA -0.258 3.911 4.170 -0.002 0.000 0.246 130 I C 2.263 178.330 176.117 -0.083 0.000 1.093 130 I CA 1.504 62.791 61.300 -0.021 0.000 1.355 130 I CB -0.209 37.794 38.000 0.004 0.000 1.046 130 I HN 0.208 nan 8.210 nan 0.000 0.413 131 V N -0.077 119.764 119.914 -0.121 0.000 2.535 131 V HA -0.186 3.933 4.120 -0.002 0.000 0.246 131 V C 2.224 178.201 176.094 -0.195 0.000 1.045 131 V CA 0.893 63.098 62.300 -0.158 0.000 1.058 131 V CB -0.286 31.448 31.823 -0.149 0.000 0.689 131 V HN 0.281 nan 8.190 nan 0.000 0.461 132 L N 0.100 121.186 121.223 -0.228 0.000 2.127 132 L HA -0.138 4.201 4.340 -0.002 0.000 0.211 132 L C 2.592 179.366 176.870 -0.161 0.000 1.089 132 L CA 2.147 56.829 54.840 -0.263 0.000 0.757 132 L CB -0.584 41.093 42.059 -0.636 0.000 0.899 132 L HN 0.349 nan 8.230 nan 0.000 0.434 133 S N -1.558 114.080 115.700 -0.104 0.000 2.406 133 S HA -0.089 4.380 4.470 -0.002 0.000 0.224 133 S C 1.885 176.416 174.600 -0.114 0.000 1.030 133 S CA 0.520 58.712 58.200 -0.013 0.000 0.958 133 S CB -0.127 63.109 63.200 0.060 0.000 0.811 133 S HN 0.425 nan 8.310 nan 0.000 0.489 134 E N 1.128 121.229 120.200 -0.165 0.000 2.150 134 E HA -0.013 4.336 4.350 -0.002 0.000 0.193 134 E C 1.750 178.148 176.600 -0.336 0.000 0.985 134 E CA 0.754 57.026 56.400 -0.213 0.000 0.814 134 E CB -0.233 29.338 29.700 -0.214 0.000 0.752 134 E HN 0.538 nan 8.360 nan 0.000 0.466 135 L N -0.440 120.508 121.223 -0.458 0.000 2.599 135 L HA 0.109 4.448 4.340 -0.002 0.000 0.230 135 L C 1.374 177.839 176.870 -0.675 0.000 1.141 135 L CA 0.450 54.829 54.840 -0.769 0.000 0.877 135 L CB -0.215 41.244 42.059 -1.001 0.000 1.009 135 L HN 0.182 nan 8.230 nan 0.000 0.447 136 G N 0.075 108.627 108.800 -0.413 0.000 2.148 136 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.254 136 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.254 136 G C 0.177 174.871 174.900 -0.342 0.000 0.981 136 G CA -0.372 44.536 45.100 -0.318 0.000 0.670 136 G HN 0.300 nan 8.290 nan 0.000 0.528 137 F N 2.471 122.297 119.950 -0.207 0.000 2.444 137 F HA 0.319 4.845 4.527 -0.002 0.000 0.360 137 F C 1.392 177.172 175.800 -0.033 0.000 1.106 137 F CA -1.167 56.720 58.000 -0.187 0.000 1.170 137 F CB 0.511 39.284 39.000 -0.377 0.000 1.113 137 F HN 0.105 nan 8.300 nan 0.000 0.521 138 H N 3.794 123.128 119.070 0.440 0.000 2.690 138 H HA 0.244 4.799 4.556 -0.002 0.000 0.365 138 H C -0.656 174.954 175.328 0.469 0.000 1.142 138 H CA 0.119 56.372 56.048 0.341 0.000 1.417 138 H CB 1.054 30.940 29.762 0.207 0.000 1.446 138 H HN 0.698 nan 8.280 nan 0.000 0.599 139 Y N -1.026 119.423 120.300 0.247 0.000 2.687 139 Y HA 0.222 4.771 4.550 -0.001 0.000 0.338 139 Y C -1.552 174.400 175.900 0.087 0.000 1.189 139 Y CA -1.262 56.944 58.100 0.177 0.000 1.097 139 Y CB 0.906 39.439 38.460 0.123 0.000 1.342 139 Y HN 0.493 nan 8.280 nan 0.000 0.461 140 N N 0.281 119.028 118.700 0.078 0.000 2.405 140 N HA 0.657 5.396 4.740 -0.002 0.000 0.299 140 N C -1.566 173.916 175.510 -0.047 0.000 1.075 140 N CA -0.296 52.724 53.050 -0.050 0.000 0.884 140 N CB 2.070 40.553 38.487 -0.008 0.000 1.194 140 N HN 0.763 nan 8.380 nan 0.000 0.491 141 T N 3.443 117.920 114.554 -0.128 0.000 2.771 141 T HA 0.428 4.777 4.350 -0.002 0.000 0.281 141 T C -0.225 174.233 174.700 -0.403 0.000 0.982 141 T CA -0.519 61.395 62.100 -0.310 0.000 0.978 141 T CB 0.452 69.055 68.868 -0.441 0.000 0.930 141 T HN 0.302 nan 8.240 nan 0.000 0.447 142 I N 3.727 123.964 120.570 -0.555 0.000 2.321 142 I HA 0.311 4.480 4.170 -0.002 0.000 0.291 142 I C -0.547 175.362 176.117 -0.347 0.000 0.998 142 I CA -1.047 60.021 61.300 -0.387 0.000 1.227 142 I CB 0.645 38.307 38.000 -0.563 0.000 1.368 142 I HN 0.625 nan 8.210 nan 0.000 0.466 143 F N 6.248 126.161 119.950 -0.061 0.000 2.451 143 F HA 0.302 4.829 4.527 -0.000 0.000 0.356 143 F C 0.844 176.676 175.800 0.053 0.000 1.178 143 F CA -0.481 57.520 58.000 0.001 0.000 1.210 143 F CB 0.037 39.012 39.000 -0.042 0.000 1.504 143 F HN 0.199 nan 8.300 nan 0.000 0.598 144 L N 3.193 124.517 121.223 0.168 0.000 2.640 144 L HA -0.122 4.217 4.340 -0.002 0.000 0.280 144 L C 0.733 177.727 176.870 0.207 0.000 1.229 144 L CA 0.488 55.360 54.840 0.053 0.000 0.919 144 L CB 0.210 42.121 42.059 -0.246 0.000 1.168 144 L HN 0.491 nan 8.230 nan 0.000 0.496 145 D N 3.844 124.315 120.400 0.118 0.000 2.453 145 D HA 0.041 4.680 4.640 -0.002 0.000 0.223 145 D C 0.857 177.266 176.300 0.182 0.000 1.183 145 D CA -0.205 53.916 54.000 0.202 0.000 0.933 145 D CB 0.519 41.397 40.800 0.130 0.000 1.038 145 D HN 0.276 nan 8.370 nan 0.000 0.513 146 F N 2.587 122.646 119.950 0.183 0.000 2.161 146 F HA -0.172 4.353 4.527 -0.002 0.000 0.300 146 F C 2.269 178.177 175.800 0.180 0.000 1.089 146 F CA 0.912 59.027 58.000 0.191 0.000 1.282 146 F CB -0.458 38.505 39.000 -0.062 0.000 1.010 146 F HN 0.363 nan 8.300 nan 0.000 0.485 147 N N 0.217 119.093 118.700 0.294 0.000 2.289 147 N HA -0.155 4.584 4.740 -0.002 0.000 0.184 147 N C 1.275 176.870 175.510 0.142 0.000 1.016 147 N CA 0.959 54.121 53.050 0.187 0.000 0.872 147 N CB -0.179 38.395 38.487 0.145 0.000 0.973 147 N HN 0.087 nan 8.380 nan 0.000 0.433 148 L N -0.164 121.136 121.223 0.129 0.000 2.628 148 L HA 0.391 4.730 4.340 -0.002 0.000 0.229 148 L C 1.225 178.133 176.870 0.063 0.000 1.137 148 L CA 0.508 55.398 54.840 0.084 0.000 0.909 148 L CB -0.602 41.500 42.059 0.071 0.000 1.137 148 L HN 0.310 nan 8.230 nan 0.000 0.470 149 G N -0.308 108.524 108.800 0.053 0.000 2.249 149 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.273 149 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.273 149 G C 1.059 175.787 174.900 -0.287 0.000 1.036 149 G CA 0.643 45.649 45.100 -0.156 0.000 0.824 149 G HN 0.462 nan 8.290 nan 0.000 0.504 150 E N -0.863 119.228 120.200 -0.182 0.000 2.268 150 E HA -0.113 4.236 4.350 -0.002 0.000 0.195 150 E C 1.834 178.147 176.600 -0.478 0.000 0.995 150 E CA 1.242 57.517 56.400 -0.208 0.000 0.836 150 E CB -0.141 29.479 29.700 -0.134 0.000 0.763 150 E HN 1.034 nan 8.360 nan 0.000 0.491 151 H N -1.055 117.666 119.070 -0.583 0.000 2.547 151 H HA 0.192 4.747 4.556 -0.002 0.000 0.266 151 H C 1.264 176.496 175.328 -0.159 0.000 0.988 151 H CA 0.202 55.896 56.048 -0.590 0.000 1.147 151 H CB 0.085 29.346 29.762 -0.836 0.000 1.365 151 H HN -0.102 nan 8.280 nan 0.000 0.589 152 R N 0.527 120.619 120.500 -0.680 0.000 2.509 152 R HA 0.402 4.741 4.340 -0.002 0.000 0.300 152 R C -0.005 175.890 176.300 -0.674 0.000 0.985 152 R CA 0.182 55.958 56.100 -0.539 0.000 1.092 152 R CB 0.910 30.883 30.300 -0.544 0.000 1.237 152 R HN 0.284 nan 8.270 nan 0.000 0.546 153 A N 2.008 124.346 122.820 -0.802 0.000 2.491 153 A HA 0.213 4.532 4.320 -0.002 0.000 0.261 153 A C -1.685 175.551 177.584 -0.580 0.000 1.101 153 A CA -1.154 50.189 52.037 -1.157 0.000 0.772 153 A CB 0.267 18.861 19.000 -0.675 0.000 1.043 153 A HN -0.002 nan 8.150 nan 0.000 0.501 154 P HA -0.225 nan 4.420 nan 0.000 0.218 154 P C 0.853 177.952 177.300 -0.336 0.000 1.152 154 P CA 1.784 64.703 63.100 -0.303 0.000 0.857 154 P CB 0.235 31.830 31.700 -0.175 0.000 0.787 155 E N -1.757 118.214 120.200 -0.383 0.000 2.106 155 E HA -0.163 4.186 4.350 -0.002 0.000 0.192 155 E C 1.715 177.777 176.600 -0.897 0.000 0.984 155 E CA 0.934 56.955 56.400 -0.631 0.000 0.806 155 E CB -1.157 28.120 29.700 -0.705 0.000 0.750 155 E HN 0.291 nan 8.360 nan 0.000 0.458 156 F N 0.360 119.821 119.950 -0.814 0.000 2.367 156 F HA -0.027 4.500 4.527 -0.001 0.000 0.298 156 F C 1.463 176.972 175.800 -0.485 0.000 1.094 156 F CA 0.616 58.217 58.000 -0.665 0.000 1.409 156 F CB 0.237 38.927 39.000 -0.518 0.000 1.064 156 F HN -0.172 nan 8.300 nan 0.000 0.528 157 V N -0.303 119.272 119.914 -0.565 0.000 3.630 157 V HA -0.056 4.063 4.120 -0.002 0.000 0.273 157 V C 1.704 177.490 176.094 -0.514 0.000 1.248 157 V CA 1.329 63.283 62.300 -0.577 0.000 1.170 157 V CB -0.824 30.779 31.823 -0.367 0.000 0.899 157 V HN 0.307 nan 8.190 nan 0.000 0.457 158 S N -0.815 114.597 115.700 -0.480 0.000 2.499 158 S HA 0.029 4.498 4.470 -0.002 0.000 0.225 158 S C 1.811 176.212 174.600 -0.331 0.000 1.050 158 S CA 0.734 58.727 58.200 -0.346 0.000 0.928 158 S CB 0.813 63.857 63.200 -0.260 0.000 0.803 158 S HN 0.349 nan 8.310 nan 0.000 0.506 159 V N 2.149 121.832 119.914 -0.384 0.000 2.346 159 V HA 0.150 4.269 4.120 -0.002 0.000 0.244 159 V C 0.304 176.132 176.094 -0.443 0.000 1.037 159 V CA 1.249 63.398 62.300 -0.251 0.000 1.029 159 V CB -0.061 31.710 31.823 -0.086 0.000 0.663 159 V HN 0.416 nan 8.190 nan 0.000 0.454 160 N N 0.045 118.264 118.700 -0.802 0.000 2.682 160 N HA 0.279 5.018 4.740 -0.002 0.000 0.252 160 N C -1.932 172.961 175.510 -1.028 0.000 1.081 160 N CA -1.877 50.578 53.050 -0.991 0.000 0.844 160 N CB 1.815 39.819 38.487 -0.805 0.000 1.167 160 N HN 0.169 nan 8.380 nan 0.000 0.523 161 P HA -0.140 nan 4.420 nan 0.000 0.220 161 P C 0.530 177.475 177.300 -0.592 0.000 1.144 161 P CA 1.117 63.762 63.100 -0.758 0.000 0.800 161 P CB 0.378 31.646 31.700 -0.719 0.000 0.772 162 N N -0.439 117.867 118.700 -0.656 0.000 2.398 162 N HA 0.112 4.851 4.740 -0.002 0.000 0.188 162 N C 0.294 175.724 175.510 -0.133 0.000 1.122 162 N CA 0.420 53.292 53.050 -0.296 0.000 0.866 162 N CB -0.188 38.215 38.487 -0.140 0.000 0.970 162 N HN -0.142 nan 8.380 nan 0.000 0.462 163 A N 0.945 123.648 122.820 -0.195 0.000 2.596 163 A HA -0.214 4.105 4.320 -0.002 0.000 0.300 163 A C -0.252 177.503 177.584 0.286 0.000 1.495 163 A CA 1.069 53.160 52.037 0.090 0.000 0.769 163 A CB -1.140 17.954 19.000 0.157 0.000 1.047 163 A HN 0.414 nan 8.150 nan 0.000 0.436 164 R N -1.508 119.146 120.500 0.257 0.000 2.855 164 R HA 0.728 5.068 4.340 -0.002 0.000 0.266 164 R C -0.147 176.382 176.300 0.381 0.000 1.034 164 R CA 0.015 56.305 56.100 0.315 0.000 0.944 164 R CB 1.799 32.208 30.300 0.182 0.000 1.219 164 R HN 0.834 nan 8.270 nan 0.000 0.474 165 V N -1.127 118.996 119.914 0.349 0.000 2.919 165 V HA 0.671 4.790 4.120 -0.002 0.000 0.316 165 V C -2.055 174.162 176.094 0.205 0.000 1.077 165 V CA -1.948 60.539 62.300 0.310 0.000 0.977 165 V CB 1.639 33.659 31.823 0.329 0.000 1.039 165 V HN 0.646 nan 8.190 nan 0.000 0.441 166 P HA 0.624 nan 4.420 nan 0.000 0.286 166 P C -0.676 176.764 177.300 0.234 0.000 1.293 166 P CA -0.283 62.918 63.100 0.168 0.000 0.770 166 P CB 1.243 32.986 31.700 0.071 0.000 1.206 167 A N -0.112 122.863 122.820 0.258 0.000 2.518 167 A HA 0.510 4.829 4.320 -0.002 0.000 0.295 167 A C -1.751 176.022 177.584 0.314 0.000 1.052 167 A CA -0.457 51.759 52.037 0.298 0.000 0.824 167 A CB 0.590 19.799 19.000 0.348 0.000 1.325 167 A HN 0.455 nan 8.150 nan 0.000 0.394 168 L N 3.215 124.558 121.223 0.201 0.000 2.341 168 L HA 0.804 5.143 4.340 -0.002 0.000 0.278 168 L C -1.053 175.895 176.870 0.131 0.000 1.005 168 L CA -0.434 54.496 54.840 0.150 0.000 0.818 168 L CB 1.255 43.351 42.059 0.061 0.000 1.259 168 L HN 0.602 nan 8.230 nan 0.000 0.418 169 I N 4.149 124.777 120.570 0.098 0.000 2.354 169 I HA 0.267 4.436 4.170 -0.002 0.000 0.292 169 I C -0.604 175.340 176.117 -0.288 0.000 0.989 169 I CA -0.492 60.769 61.300 -0.065 0.000 1.188 169 I CB 1.527 39.499 38.000 -0.048 0.000 1.342 169 I HN 0.549 nan 8.210 nan 0.000 0.457 170 D N 6.309 126.578 120.400 -0.219 0.000 2.479 170 D HA 0.102 4.741 4.640 -0.002 0.000 0.218 170 D C 1.201 177.299 176.300 -0.337 0.000 1.131 170 D CA -0.130 53.697 54.000 -0.287 0.000 0.916 170 D CB 0.443 41.234 40.800 -0.015 0.000 1.022 170 D HN 0.434 nan 8.370 nan 0.000 0.515 171 H N 2.396 121.333 119.070 -0.222 0.000 2.319 171 H HA -0.113 4.442 4.556 -0.002 0.000 0.299 171 H C 1.943 177.173 175.328 -0.164 0.000 1.092 171 H CA 1.443 57.399 56.048 -0.154 0.000 1.302 171 H CB -0.359 29.315 29.762 -0.147 0.000 1.373 171 H HN 0.542 nan 8.280 nan 0.000 0.497 172 G N 0.857 109.566 108.800 -0.152 0.000 2.505 172 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.220 172 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.220 172 G C 1.280 176.138 174.900 -0.070 0.000 1.145 172 G CA 0.695 45.721 45.100 -0.125 0.000 0.761 172 G HN 0.312 nan 8.290 nan 0.000 0.571 173 M N 1.075 120.634 119.600 -0.069 0.000 3.310 173 M HA 0.185 4.664 4.480 -0.002 0.000 0.233 173 M C 0.236 176.534 176.300 -0.004 0.000 1.267 173 M CA -0.094 55.198 55.300 -0.013 0.000 1.301 173 M CB 0.193 32.812 32.600 0.032 0.000 1.186 173 M HN 0.113 nan 8.290 nan 0.000 0.515 174 D N 1.931 122.330 120.400 -0.002 0.000 2.716 174 D HA -0.215 4.424 4.640 -0.002 0.000 0.239 174 D C -0.339 175.976 176.300 0.026 0.000 1.125 174 D CA 0.729 54.737 54.000 0.014 0.000 0.681 174 D CB -1.007 39.802 40.800 0.015 0.000 1.070 174 D HN 0.656 nan 8.370 nan 0.000 0.432 175 N N -1.804 116.915 118.700 0.030 0.000 2.714 175 N HA -0.250 4.489 4.740 -0.002 0.000 0.250 175 N C 0.394 175.913 175.510 0.015 0.000 1.117 175 N CA 0.963 54.038 53.050 0.043 0.000 0.719 175 N CB -1.275 37.280 38.487 0.114 0.000 1.081 175 N HN 0.573 nan 8.380 nan 0.000 0.557 176 L N 0.510 121.723 121.223 -0.016 0.000 2.503 176 L HA 0.197 4.536 4.340 -0.002 0.000 0.287 176 L C 0.613 177.467 176.870 -0.026 0.000 1.252 176 L CA 0.599 55.427 54.840 -0.021 0.000 0.835 176 L CB 0.646 42.678 42.059 -0.044 0.000 1.099 176 L HN 0.219 nan 8.230 nan 0.000 0.516 177 S N 3.590 119.287 115.700 -0.005 0.000 2.736 177 S HA 0.691 5.160 4.470 -0.002 0.000 0.285 177 S C -0.949 173.692 174.600 0.069 0.000 1.163 177 S CA -0.715 57.512 58.200 0.045 0.000 1.025 177 S CB 0.367 63.625 63.200 0.098 0.000 1.030 177 S HN 0.450 nan 8.310 nan 0.000 0.486 178 I N 5.433 126.010 120.570 0.011 0.000 2.460 178 I HA 0.531 4.700 4.170 -0.002 0.000 0.298 178 I C 0.733 176.915 176.117 0.109 0.000 0.989 178 I CA -0.571 60.697 61.300 -0.053 0.000 1.173 178 I CB 1.461 39.336 38.000 -0.208 0.000 1.338 178 I HN 0.841 nan 8.210 nan 0.000 0.456 179 W N 2.279 123.535 121.300 -0.073 0.000 2.725 179 W HA 0.423 5.081 4.660 -0.002 0.000 0.336 179 W C -0.176 176.323 176.519 -0.033 0.000 1.012 179 W CA -0.114 57.200 57.345 -0.051 0.000 1.566 179 W CB -0.142 29.267 29.460 -0.086 0.000 1.068 179 W HN 0.298 nan 8.180 nan 0.000 0.546 180 E N 1.669 121.759 120.200 -0.183 0.000 2.191 180 E HA 0.124 4.473 4.350 -0.002 0.000 0.278 180 E C 1.372 177.912 176.600 -0.099 0.000 0.972 180 E CA 0.176 56.501 56.400 -0.124 0.000 0.804 180 E CB 2.284 31.827 29.700 -0.263 0.000 1.110 180 E HN -0.031 nan 8.360 nan 0.000 0.394 181 S N 1.914 117.591 115.700 -0.037 0.000 2.380 181 S HA -0.202 4.267 4.470 -0.002 0.000 0.229 181 S C 1.814 176.350 174.600 -0.106 0.000 1.043 181 S CA 1.479 59.655 58.200 -0.040 0.000 1.038 181 S CB -0.430 62.780 63.200 0.018 0.000 0.872 181 S HN 0.614 nan 8.310 nan 0.000 0.456 182 G N 1.388 110.089 108.800 -0.165 0.000 2.402 182 G HA2 0.123 4.082 3.960 -0.002 0.000 0.216 182 G HA3 0.123 4.082 3.960 -0.002 0.000 0.216 182 G C 1.688 176.445 174.900 -0.237 0.000 1.162 182 G CA 0.809 45.762 45.100 -0.245 0.000 0.777 182 G HN 0.831 nan 8.290 nan 0.000 0.539 183 A N 0.558 123.235 122.820 -0.238 0.000 1.969 183 A HA 0.130 4.449 4.320 -0.002 0.000 0.218 183 A C 2.362 179.856 177.584 -0.150 0.000 1.169 183 A CA 1.001 52.907 52.037 -0.218 0.000 0.635 183 A CB -0.273 18.544 19.000 -0.305 0.000 0.810 183 A HN 0.387 nan 8.150 nan 0.000 0.445 184 I N -0.312 120.181 120.570 -0.128 0.000 2.315 184 I HA -0.224 3.945 4.170 -0.002 0.000 0.248 184 I C 2.318 178.397 176.117 -0.064 0.000 1.117 184 I CA 0.855 62.113 61.300 -0.070 0.000 1.404 184 I CB -0.328 37.635 38.000 -0.061 0.000 1.071 184 I HN 0.305 nan 8.210 nan 0.000 0.419 185 L N 0.306 121.460 121.223 -0.116 0.000 1.994 185 L HA -0.233 4.106 4.340 -0.002 0.000 0.208 185 L C 2.598 179.342 176.870 -0.211 0.000 1.071 185 L CA 1.524 56.273 54.840 -0.151 0.000 0.745 185 L CB -0.688 41.277 42.059 -0.156 0.000 0.892 185 L HN 0.267 nan 8.230 nan 0.000 0.431 186 L N -0.959 120.124 121.223 -0.234 0.000 2.127 186 L HA -0.293 4.046 4.340 -0.002 0.000 0.211 186 L C 2.726 179.462 176.870 -0.222 0.000 1.089 186 L CA 1.242 55.883 54.840 -0.331 0.000 0.757 186 L CB -0.807 41.119 42.059 -0.222 0.000 0.899 186 L HN 0.435 nan 8.230 nan 0.000 0.434 187 H N 0.542 119.503 119.070 -0.182 0.000 2.321 187 H HA -0.154 4.401 4.556 -0.002 0.000 0.300 187 H C 2.338 177.624 175.328 -0.071 0.000 1.087 187 H CA 1.668 57.654 56.048 -0.104 0.000 1.319 187 H CB 0.176 29.895 29.762 -0.072 0.000 1.379 187 H HN 0.266 nan 8.280 nan 0.000 0.501 188 L N 0.824 121.994 121.223 -0.090 0.000 1.989 188 L HA -0.180 4.159 4.340 -0.002 0.000 0.211 188 L C 3.045 179.908 176.870 -0.011 0.000 1.071 188 L CA 1.506 56.328 54.840 -0.030 0.000 0.749 188 L CB -0.696 41.364 42.059 0.002 0.000 0.890 188 L HN 0.251 nan 8.230 nan 0.000 0.431 189 V N -2.733 117.049 119.914 -0.219 0.000 2.594 189 V HA -0.172 3.947 4.120 -0.002 0.000 0.253 189 V C 2.105 178.068 176.094 -0.219 0.000 1.069 189 V CA 1.796 63.906 62.300 -0.317 0.000 1.082 189 V CB -0.753 30.590 31.823 -0.799 0.000 0.680 189 V HN 0.430 nan 8.190 nan 0.000 0.469 190 N N 1.062 119.618 118.700 -0.239 0.000 2.148 190 N HA -0.113 4.626 4.740 -0.002 0.000 0.186 190 N C 1.881 177.468 175.510 0.128 0.000 1.031 190 N CA 1.840 54.915 53.050 0.043 0.000 0.848 190 N CB -0.309 38.187 38.487 0.015 0.000 1.005 190 N HN 0.583 nan 8.380 nan 0.000 0.427 191 K N 0.372 120.764 120.400 -0.014 0.000 2.044 191 K HA -0.215 4.104 4.320 -0.002 0.000 0.210 191 K C 2.143 178.848 176.600 0.175 0.000 1.049 191 K CA 1.284 57.572 56.287 0.002 0.000 0.927 191 K CB -0.298 32.102 32.500 -0.167 0.000 0.713 191 K HN 0.126 nan 8.250 nan 0.000 0.443 192 Y N 0.032 120.447 120.300 0.191 0.000 2.165 192 Y HA -0.319 4.230 4.550 -0.001 0.000 0.286 192 Y C 2.187 178.200 175.900 0.188 0.000 1.155 192 Y CA 2.012 60.233 58.100 0.201 0.000 1.164 192 Y CB -0.449 38.040 38.460 0.048 0.000 0.978 192 Y HN 0.221 nan 8.280 nan 0.000 0.513 193 Y N 1.857 122.274 120.300 0.194 0.000 2.145 193 Y HA -0.242 4.307 4.550 -0.002 0.000 0.286 193 Y C 2.195 178.123 175.900 0.046 0.000 1.145 193 Y CA 2.414 60.615 58.100 0.168 0.000 1.148 193 Y CB -0.478 38.175 38.460 0.321 0.000 0.981 193 Y HN 0.236 nan 8.280 nan 0.000 0.507 194 K N -0.390 119.989 120.400 -0.035 0.000 2.432 194 K HA -0.048 4.271 4.320 -0.002 0.000 0.196 194 K C 1.337 177.844 176.600 -0.155 0.000 1.038 194 K CA 1.460 57.644 56.287 -0.172 0.000 0.986 194 K CB -0.156 32.321 32.500 -0.038 0.000 0.782 194 K HN 0.432 nan 8.250 nan 0.000 0.485 195 E N 0.854 120.970 120.200 -0.140 0.000 2.447 195 E HA -0.035 4.314 4.350 -0.002 0.000 0.195 195 E C 1.386 177.853 176.600 -0.220 0.000 1.028 195 E CA 1.163 57.478 56.400 -0.142 0.000 0.876 195 E CB 0.597 30.249 29.700 -0.080 0.000 0.885 195 E HN 0.531 nan 8.360 nan 0.000 0.500 196 T N -4.559 109.809 114.554 -0.309 0.000 3.125 196 T HA 0.328 4.677 4.350 -0.002 0.000 0.252 196 T C 1.583 176.168 174.700 -0.191 0.000 0.981 196 T CA 0.715 62.641 62.100 -0.290 0.000 1.069 196 T CB 0.953 69.531 68.868 -0.483 0.000 1.091 196 T HN 0.157 nan 8.240 nan 0.000 0.460 197 G N 1.669 110.334 108.800 -0.224 0.000 2.253 197 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.209 197 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.209 197 G C -0.134 174.774 174.900 0.013 0.000 0.997 197 G CA 0.006 44.973 45.100 -0.221 0.000 0.640 197 G HN 0.869 nan 8.290 nan 0.000 0.496 198 N N 1.751 120.537 118.700 0.142 0.000 2.424 198 N HA 0.563 5.302 4.740 -0.002 0.000 0.271 198 N C -2.638 173.179 175.510 0.512 0.000 0.985 198 N CA -2.267 50.963 53.050 0.299 0.000 0.921 198 N CB 2.333 40.950 38.487 0.218 0.000 1.149 198 N HN 0.077 nan 8.380 nan 0.000 0.492 199 P HA 0.150 nan 4.420 nan 0.000 0.247 199 P C -0.380 177.052 177.300 0.220 0.000 1.756 199 P CA -0.155 63.155 63.100 0.350 0.000 1.117 199 P CB 0.093 31.744 31.700 -0.081 0.000 1.869 200 L N 4.271 125.603 121.223 0.182 0.000 2.462 200 L HA 0.058 4.397 4.340 -0.002 0.000 0.272 200 L C 1.566 178.394 176.870 -0.069 0.000 1.166 200 L CA -0.009 54.792 54.840 -0.064 0.000 0.880 200 L CB -0.070 41.755 42.059 -0.390 0.000 1.142 200 L HN 0.354 nan 8.230 nan 0.000 0.473 201 L N 1.830 123.004 121.223 -0.081 0.000 4.988 201 L HA -0.314 4.025 4.340 -0.002 0.000 0.439 201 L C 0.369 177.317 176.870 0.130 0.000 1.080 201 L CA 0.843 55.644 54.840 -0.064 0.000 1.018 201 L CB -1.899 40.077 42.059 -0.137 0.000 1.945 201 L HN 0.699 nan 8.230 nan 0.000 0.782 202 W N -0.443 120.788 121.300 -0.115 0.000 3.583 202 W HA 0.665 5.324 4.660 -0.002 0.000 0.376 202 W C 0.040 176.492 176.519 -0.111 0.000 1.282 202 W CA -0.143 57.143 57.345 -0.098 0.000 0.959 202 W CB 1.779 31.180 29.460 -0.098 0.000 1.968 202 W HN -0.170 nan 8.180 nan 0.000 0.640 203 S N -0.151 115.161 115.700 -0.646 0.000 2.537 203 S HA 0.141 4.610 4.470 -0.002 0.000 0.270 203 S C -0.503 173.523 174.600 -0.957 0.000 1.142 203 S CA -0.249 57.562 58.200 -0.649 0.000 0.870 203 S CB 1.434 64.323 63.200 -0.517 0.000 1.112 203 S HN 0.505 nan 8.310 nan 0.000 0.466 204 D N 1.192 121.240 120.400 -0.586 0.000 2.349 204 D HA 0.153 4.792 4.640 -0.002 0.000 0.214 204 D C 0.048 176.154 176.300 -0.324 0.000 1.063 204 D CA -0.055 53.625 54.000 -0.533 0.000 0.847 204 D CB 0.140 40.814 40.800 -0.210 0.000 0.933 204 D HN 0.407 nan 8.370 nan 0.000 0.513 205 D N -0.114 120.100 120.400 -0.310 0.000 2.233 205 D HA 0.094 4.733 4.640 -0.002 0.000 0.240 205 D C 1.089 177.256 176.300 -0.222 0.000 1.074 205 D CA -0.772 53.107 54.000 -0.201 0.000 0.838 205 D CB 1.332 42.048 40.800 -0.141 0.000 1.124 205 D HN -0.054 nan 8.370 nan 0.000 0.475 206 L N 4.875 126.008 121.223 -0.150 0.000 2.034 206 L HA -0.181 4.159 4.340 -0.002 0.000 0.217 206 L C 2.006 178.812 176.870 -0.106 0.000 1.077 206 L CA 2.704 57.472 54.840 -0.119 0.000 0.769 206 L CB -0.854 41.168 42.059 -0.061 0.000 0.890 206 L HN 0.650 nan 8.230 nan 0.000 0.435 207 A N -0.826 121.943 122.820 -0.085 0.000 1.851 207 A HA -0.277 4.042 4.320 -0.002 0.000 0.216 207 A C 2.045 179.590 177.584 -0.066 0.000 1.195 207 A CA 2.048 54.050 52.037 -0.060 0.000 0.622 207 A CB -1.148 17.825 19.000 -0.045 0.000 0.831 207 A HN 0.545 nan 8.150 nan 0.000 0.444 208 D N -0.499 119.843 120.400 -0.098 0.000 2.172 208 D HA -0.187 4.452 4.640 -0.002 0.000 0.196 208 D C 2.185 178.411 176.300 -0.123 0.000 0.999 208 D CA 1.626 55.567 54.000 -0.097 0.000 0.856 208 D CB -0.404 40.307 40.800 -0.149 0.000 0.934 208 D HN 0.668 nan 8.370 nan 0.000 0.453 209 Q N -0.007 119.643 119.800 -0.250 0.000 2.084 209 Q HA -0.084 4.255 4.340 -0.002 0.000 0.202 209 Q C 2.333 178.353 176.000 0.034 0.000 0.978 209 Q CA 1.264 56.904 55.803 -0.271 0.000 0.844 209 Q CB -0.047 28.456 28.738 -0.390 0.000 0.898 209 Q HN 0.148 nan 8.270 nan 0.000 0.426 210 S N 0.853 116.561 115.700 0.014 0.000 2.359 210 S HA -0.173 4.297 4.470 -0.002 0.000 0.224 210 S C 1.890 176.540 174.600 0.084 0.000 1.035 210 S CA 1.082 59.313 58.200 0.052 0.000 1.018 210 S CB -0.192 63.012 63.200 0.006 0.000 0.876 210 S HN 0.344 nan 8.310 nan 0.000 0.448 211 Q N 0.624 120.473 119.800 0.082 0.000 2.170 211 Q HA 0.019 4.358 4.340 -0.002 0.000 0.203 211 Q C 2.191 178.372 176.000 0.302 0.000 0.976 211 Q CA 0.959 56.849 55.803 0.145 0.000 0.858 211 Q CB -0.534 28.300 28.738 0.160 0.000 0.907 211 Q HN 0.562 nan 8.270 nan 0.000 0.433 212 I N 0.941 121.687 120.570 0.293 0.000 2.252 212 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 212 I C 1.897 178.259 176.117 0.409 0.000 1.102 212 I CA 0.918 62.456 61.300 0.397 0.000 1.385 212 I CB -0.298 37.945 38.000 0.404 0.000 1.064 212 I HN 0.272 nan 8.210 nan 0.000 0.414 213 N N 0.799 119.716 118.700 0.361 0.000 2.084 213 N HA -0.171 4.568 4.740 -0.002 0.000 0.190 213 N C 2.036 177.784 175.510 0.396 0.000 1.030 213 N CA 1.076 54.364 53.050 0.396 0.000 0.849 213 N CB -0.185 38.545 38.487 0.404 0.000 1.012 213 N HN 0.311 nan 8.380 nan 0.000 0.423 214 A N 1.441 124.388 122.820 0.212 0.000 1.870 214 A HA -0.230 4.089 4.320 -0.002 0.000 0.219 214 A C 1.829 179.475 177.584 0.105 0.000 1.224 214 A CA 1.842 53.898 52.037 0.031 0.000 0.650 214 A CB -1.466 17.407 19.000 -0.211 0.000 0.836 214 A HN 0.493 nan 8.150 nan 0.000 0.454 215 W N -0.875 120.587 121.300 0.270 0.000 2.335 215 W HA -0.111 4.548 4.660 -0.001 0.000 0.311 215 W C 2.095 178.807 176.519 0.322 0.000 1.213 215 W CA 0.993 58.566 57.345 0.379 0.000 1.274 215 W CB -0.683 29.003 29.460 0.376 0.000 1.148 215 W HN 0.395 nan 8.180 nan 0.000 0.498 216 L N -0.652 120.828 121.223 0.428 0.000 2.013 216 L HA -0.213 4.126 4.340 -0.002 0.000 0.212 216 L C 2.092 178.974 176.870 0.019 0.000 1.073 216 L CA 1.878 56.810 54.840 0.154 0.000 0.753 216 L CB -1.192 40.918 42.059 0.085 0.000 0.890 216 L HN -0.048 nan 8.230 nan 0.000 0.432 217 F N -1.757 118.251 119.950 0.095 0.000 2.146 217 F HA -0.207 4.320 4.527 -0.001 0.000 0.298 217 F C 2.286 178.136 175.800 0.083 0.000 1.096 217 F CA 1.764 59.796 58.000 0.054 0.000 1.275 217 F CB -0.705 38.322 39.000 0.045 0.000 1.008 217 F HN 0.160 nan 8.300 nan 0.000 0.480 218 F N 1.097 121.147 119.950 0.166 0.000 2.154 218 F HA -0.274 4.252 4.527 -0.001 0.000 0.301 218 F C 2.545 178.379 175.800 0.055 0.000 1.087 218 F CA 1.816 59.875 58.000 0.099 0.000 1.274 218 F CB -0.780 38.272 39.000 0.086 0.000 1.009 218 F HN -0.004 nan 8.300 nan 0.000 0.485 219 Q N 0.224 119.902 119.800 -0.202 0.000 2.083 219 Q HA -0.148 4.191 4.340 -0.002 0.000 0.198 219 Q C 2.190 177.946 176.000 -0.407 0.000 0.969 219 Q CA 2.517 57.963 55.803 -0.594 0.000 0.838 219 Q CB -0.540 27.629 28.738 -0.948 0.000 0.900 219 Q HN 0.583 nan 8.270 nan 0.000 0.436 220 T N -2.253 112.139 114.554 -0.270 0.000 2.942 220 T HA 0.066 4.415 4.350 -0.002 0.000 0.265 220 T C 2.003 176.616 174.700 -0.146 0.000 1.062 220 T CA 1.199 63.167 62.100 -0.219 0.000 1.139 220 T CB -0.037 68.691 68.868 -0.233 0.000 0.883 220 T HN 0.104 nan 8.240 nan 0.000 0.468 221 S N 1.201 116.862 115.700 -0.065 0.000 2.387 221 S HA 0.295 4.764 4.470 -0.002 0.000 0.221 221 S C 2.258 176.843 174.600 -0.026 0.000 1.041 221 S CA 0.536 58.742 58.200 0.010 0.000 0.959 221 S CB -0.531 62.750 63.200 0.136 0.000 0.843 221 S HN 0.679 nan 8.310 nan 0.000 0.488 222 G N 0.004 108.764 108.800 -0.066 0.000 2.850 222 G HA2 0.058 4.017 3.960 -0.002 0.000 0.211 222 G HA3 0.058 4.017 3.960 -0.002 0.000 0.211 222 G C 0.998 175.770 174.900 -0.213 0.000 1.124 222 G CA -0.077 44.974 45.100 -0.081 0.000 0.769 222 G HN 0.487 nan 8.290 nan 0.000 0.535 223 H N 0.890 119.670 119.070 -0.482 0.000 2.283 223 H HA 0.208 4.763 4.556 -0.002 0.000 0.320 223 H C 2.741 177.780 175.328 -0.482 0.000 1.074 223 H CA 1.121 56.876 56.048 -0.488 0.000 1.476 223 H CB -0.144 29.253 29.762 -0.607 0.000 1.465 223 H HN 0.156 nan 8.280 nan 0.000 0.573 224 A N 1.822 124.274 122.820 -0.613 0.000 1.859 224 A HA -0.141 4.179 4.320 -0.002 0.000 0.217 224 A C -0.120 177.096 177.584 -0.614 0.000 1.198 224 A CA 2.136 53.560 52.037 -1.021 0.000 0.629 224 A CB -1.670 16.743 19.000 -0.978 0.000 0.830 224 A HN 0.448 nan 8.150 nan 0.000 0.446 225 P HA -0.181 nan 4.420 nan 0.000 0.215 225 P C 1.642 178.845 177.300 -0.161 0.000 1.157 225 P CA 1.486 64.466 63.100 -0.200 0.000 0.874 225 P CB -0.159 31.468 31.700 -0.122 0.000 0.790 226 M N -1.616 117.913 119.600 -0.117 0.000 2.175 226 M HA -0.073 4.406 4.480 -0.002 0.000 0.264 226 M C 2.172 178.465 176.300 -0.012 0.000 1.063 226 M CA 1.469 56.776 55.300 0.012 0.000 1.119 226 M CB -1.493 31.166 32.600 0.099 0.000 1.377 226 M HN -0.002 nan 8.290 nan 0.000 0.415 227 I N -0.440 120.057 120.570 -0.122 0.000 2.493 227 I HA -0.157 4.013 4.170 -0.002 0.000 0.254 227 I C 2.360 178.500 176.117 0.039 0.000 1.160 227 I CA 1.049 62.324 61.300 -0.042 0.000 1.445 227 I CB -0.750 37.165 38.000 -0.141 0.000 1.086 227 I HN 0.314 nan 8.210 nan 0.000 0.433 228 G N -0.044 108.733 108.800 -0.040 0.000 2.464 228 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.217 228 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.217 228 G C 1.582 176.475 174.900 -0.012 0.000 1.138 228 G CA 0.151 45.265 45.100 0.023 0.000 0.793 228 G HN 0.261 nan 8.290 nan 0.000 0.539 229 Q N 0.688 120.404 119.800 -0.140 0.000 2.123 229 Q HA 0.181 4.520 4.340 -0.002 0.000 0.196 229 Q C 2.919 178.916 176.000 -0.006 0.000 0.958 229 Q CA 1.125 56.755 55.803 -0.288 0.000 0.841 229 Q CB -0.849 27.293 28.738 -0.993 0.000 0.915 229 Q HN 0.373 nan 8.270 nan 0.000 0.455 230 A N 1.564 124.448 122.820 0.107 0.000 1.883 230 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 230 A C 2.279 179.966 177.584 0.173 0.000 1.186 230 A CA 1.294 53.479 52.037 0.246 0.000 0.624 230 A CB -0.888 18.245 19.000 0.222 0.000 0.822 230 A HN 0.299 nan 8.150 nan 0.000 0.444 231 L N -1.639 119.700 121.223 0.193 0.000 2.083 231 L HA -0.210 4.129 4.340 -0.002 0.000 0.209 231 L C 2.637 179.696 176.870 0.315 0.000 1.083 231 L CA 1.775 56.788 54.840 0.289 0.000 0.752 231 L CB -0.579 41.710 42.059 0.383 0.000 0.899 231 L HN 0.701 nan 8.230 nan 0.000 0.433 232 H N -0.123 119.035 119.070 0.147 0.000 2.261 232 H HA -0.187 4.367 4.556 -0.002 0.000 0.301 232 H C 2.050 177.343 175.328 -0.058 0.000 1.067 232 H CA 1.992 58.085 56.048 0.076 0.000 1.297 232 H CB -0.401 29.212 29.762 -0.248 0.000 1.377 232 H HN 0.138 nan 8.280 nan 0.000 0.492 233 F N 0.142 120.024 119.950 -0.112 0.000 2.134 233 F HA -0.125 4.401 4.527 -0.002 0.000 0.299 233 F C 2.692 178.380 175.800 -0.188 0.000 1.097 233 F CA 1.333 59.225 58.000 -0.179 0.000 1.264 233 F CB -0.227 38.750 39.000 -0.040 0.000 1.001 233 F HN 0.147 nan 8.300 nan 0.000 0.479 234 R N -0.631 119.828 120.500 -0.069 0.000 2.285 234 R HA -0.121 4.218 4.340 -0.002 0.000 0.213 234 R C 0.571 176.484 176.300 -0.645 0.000 1.068 234 R CA 1.676 57.550 56.100 -0.377 0.000 1.004 234 R CB -0.703 29.276 30.300 -0.534 0.000 0.873 234 R HN 0.478 nan 8.270 nan 0.000 0.467 235 Y N -3.780 116.321 120.300 -0.332 0.000 2.524 235 Y HA 0.217 4.767 4.550 -0.001 0.000 0.276 235 Y C 0.529 175.850 175.900 -0.964 0.000 1.155 235 Y CA -0.422 57.234 58.100 -0.741 0.000 1.165 235 Y CB 0.585 38.326 38.460 -1.197 0.000 1.306 235 Y HN -0.073 nan 8.280 nan 0.000 0.522 236 F N -1.608 118.327 119.950 -0.024 0.000 2.746 236 F HA 0.236 4.761 4.527 -0.002 0.000 0.320 236 F C 1.010 176.685 175.800 -0.207 0.000 1.097 236 F CA -0.426 57.530 58.000 -0.073 0.000 1.195 236 F CB -0.155 38.870 39.000 0.043 0.000 1.056 236 F HN -0.002 nan 8.300 nan 0.000 0.562 237 H N 0.909 119.662 119.070 -0.528 0.000 2.767 237 H HA -0.009 4.546 4.556 -0.002 0.000 0.380 237 H C 1.391 176.690 175.328 -0.049 0.000 1.409 237 H CA 0.636 56.451 56.048 -0.388 0.000 1.463 237 H CB 1.236 30.795 29.762 -0.339 0.000 1.514 237 H HN 0.186 nan 8.280 nan 0.000 0.619 238 S N 0.869 116.311 115.700 -0.430 0.000 2.522 238 S HA -0.041 4.428 4.470 -0.002 0.000 0.227 238 S C 0.428 174.930 174.600 -0.163 0.000 0.986 238 S CA 0.392 58.441 58.200 -0.251 0.000 0.929 238 S CB 0.044 63.088 63.200 -0.260 0.000 0.769 238 S HN 0.671 nan 8.310 nan 0.000 0.529 239 Q N -0.214 119.503 119.800 -0.138 0.000 2.575 239 Q HA 0.488 4.827 4.340 -0.002 0.000 0.290 239 Q C -1.562 174.521 176.000 0.138 0.000 0.963 239 Q CA -1.220 54.592 55.803 0.013 0.000 0.783 239 Q CB 1.014 29.761 28.738 0.015 0.000 1.467 239 Q HN 0.065 nan 8.270 nan 0.000 0.402 240 K N 1.632 122.091 120.400 0.097 0.000 2.297 240 K HA 0.433 4.752 4.320 -0.002 0.000 0.286 240 K C -1.108 175.559 176.600 0.111 0.000 1.053 240 K CA -0.158 56.190 56.287 0.101 0.000 0.940 240 K CB 0.454 32.980 32.500 0.044 0.000 1.019 240 K HN 0.613 nan 8.250 nan 0.000 0.475 241 I N 5.380 126.023 120.570 0.122 0.000 2.623 241 I HA 0.179 4.348 4.170 -0.002 0.000 0.275 241 I C 0.749 176.843 176.117 -0.038 0.000 1.108 241 I CA -0.585 60.736 61.300 0.034 0.000 1.120 241 I CB 1.500 39.496 38.000 -0.006 0.000 1.249 241 I HN 0.796 nan 8.210 nan 0.000 0.500 242 A N 3.435 126.238 122.820 -0.028 0.000 1.948 242 A HA -0.208 4.111 4.320 -0.002 0.000 0.220 242 A C 2.399 179.938 177.584 -0.076 0.000 1.177 242 A CA 2.485 54.497 52.037 -0.042 0.000 0.636 242 A CB -0.414 18.568 19.000 -0.030 0.000 0.815 242 A HN 0.725 nan 8.150 nan 0.000 0.449 243 S N -0.136 115.506 115.700 -0.097 0.000 2.423 243 S HA 0.111 4.580 4.470 -0.002 0.000 0.231 243 S C 1.996 176.474 174.600 -0.203 0.000 1.014 243 S CA 1.196 59.320 58.200 -0.126 0.000 0.965 243 S CB -0.526 62.608 63.200 -0.111 0.000 0.785 243 S HN 0.874 nan 8.310 nan 0.000 0.495 244 A N 1.459 124.103 122.820 -0.293 0.000 1.929 244 A HA 0.184 4.503 4.320 -0.002 0.000 0.216 244 A C 2.355 179.815 177.584 -0.205 0.000 1.176 244 A CA 1.285 53.027 52.037 -0.491 0.000 0.628 244 A CB -0.900 17.343 19.000 -1.261 0.000 0.816 244 A HN 0.433 nan 8.150 nan 0.000 0.444 245 V N 0.234 120.095 119.914 -0.087 0.000 2.427 245 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 245 V C 2.490 178.599 176.094 0.024 0.000 1.051 245 V CA 2.175 64.513 62.300 0.064 0.000 1.048 245 V CB -0.658 31.179 31.823 0.023 0.000 0.666 245 V HN 0.777 nan 8.190 nan 0.000 0.456 246 E N 0.684 120.854 120.200 -0.049 0.000 2.072 246 E HA -0.254 4.095 4.350 -0.002 0.000 0.190 246 E C 2.440 178.983 176.600 -0.095 0.000 0.982 246 E CA 1.155 57.523 56.400 -0.053 0.000 0.803 246 E CB -0.099 29.564 29.700 -0.063 0.000 0.755 246 E HN 0.522 nan 8.360 nan 0.000 0.453 247 R N -0.519 119.855 120.500 -0.209 0.000 2.083 247 R HA -0.200 4.139 4.340 -0.002 0.000 0.237 247 R C 1.912 177.965 176.300 -0.412 0.000 1.137 247 R CA 1.989 57.866 56.100 -0.371 0.000 0.951 247 R CB -0.353 29.581 30.300 -0.610 0.000 0.851 247 R HN 0.295 nan 8.270 nan 0.000 0.434 248 Y N -0.402 119.906 120.300 0.013 0.000 2.420 248 Y HA 0.018 4.567 4.550 -0.002 0.000 0.292 248 Y C 2.522 178.456 175.900 0.057 0.000 1.119 248 Y CA 1.210 59.340 58.100 0.050 0.000 1.229 248 Y CB 0.039 38.557 38.460 0.096 0.000 1.026 248 Y HN 0.084 nan 8.280 nan 0.000 0.554 249 T N -0.327 114.317 114.554 0.149 0.000 2.867 249 T HA -0.147 4.202 4.350 -0.002 0.000 0.268 249 T C 1.102 175.865 174.700 0.106 0.000 1.057 249 T CA 1.624 63.797 62.100 0.121 0.000 1.136 249 T CB -0.283 68.633 68.868 0.079 0.000 0.874 249 T HN 0.277 nan 8.240 nan 0.000 0.466 250 D N 0.746 121.183 120.400 0.062 0.000 2.117 250 D HA -0.054 4.585 4.640 -0.002 0.000 0.198 250 D C 2.218 178.574 176.300 0.093 0.000 0.982 250 D CA 0.844 54.882 54.000 0.063 0.000 0.828 250 D CB -0.260 40.546 40.800 0.011 0.000 0.967 250 D HN 0.295 nan 8.370 nan 0.000 0.464 251 E N 0.510 120.759 120.200 0.080 0.000 2.077 251 E HA -0.106 4.243 4.350 -0.002 0.000 0.193 251 E C 1.984 178.673 176.600 0.149 0.000 0.989 251 E CA 0.610 57.074 56.400 0.106 0.000 0.800 251 E CB -0.173 29.591 29.700 0.107 0.000 0.746 251 E HN 0.051 nan 8.360 nan 0.000 0.452 252 V N 0.633 120.646 119.914 0.164 0.000 2.407 252 V HA -0.191 3.928 4.120 -0.002 0.000 0.248 252 V C 2.442 178.727 176.094 0.318 0.000 1.055 252 V CA 2.051 64.479 62.300 0.214 0.000 1.049 252 V CB -0.481 31.459 31.823 0.195 0.000 0.662 252 V HN 0.216 nan 8.190 nan 0.000 0.455 253 R N -0.493 120.163 120.500 0.259 0.000 2.148 253 R HA -0.072 4.267 4.340 -0.002 0.000 0.223 253 R C 2.541 179.037 176.300 0.325 0.000 1.088 253 R CA 1.008 57.307 56.100 0.332 0.000 0.985 253 R CB -0.211 30.268 30.300 0.297 0.000 0.880 253 R HN 0.456 nan 8.270 nan 0.000 0.451 254 R N 0.959 121.601 120.500 0.237 0.000 2.075 254 R HA -0.085 4.254 4.340 -0.002 0.000 0.226 254 R C 2.217 178.652 176.300 0.226 0.000 1.114 254 R CA 1.525 57.751 56.100 0.209 0.000 0.972 254 R CB -0.164 30.228 30.300 0.153 0.000 0.869 254 R HN 0.186 nan 8.270 nan 0.000 0.437 255 V N -1.183 118.870 119.914 0.232 0.000 2.407 255 V HA -0.198 3.921 4.120 -0.002 0.000 0.248 255 V C 1.852 178.051 176.094 0.175 0.000 1.055 255 V CA 1.362 63.842 62.300 0.299 0.000 1.049 255 V CB -1.139 30.801 31.823 0.195 0.000 0.662 255 V HN 0.242 nan 8.190 nan 0.000 0.455 256 Y N 2.486 122.804 120.300 0.030 0.000 2.224 256 Y HA 0.065 4.614 4.550 -0.002 0.000 0.289 256 Y C 2.768 178.588 175.900 -0.132 0.000 1.146 256 Y CA 1.938 59.875 58.100 -0.272 0.000 1.182 256 Y CB -0.882 36.975 38.460 -1.005 0.000 0.983 256 Y HN 0.357 nan 8.280 nan 0.000 0.524 257 G N -0.854 108.095 108.800 0.249 0.000 2.422 257 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.218 257 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.218 257 G C 1.744 176.761 174.900 0.194 0.000 1.146 257 G CA 1.289 46.583 45.100 0.324 0.000 0.769 257 G HN 0.283 nan 8.290 nan 0.000 0.547 258 V N 0.585 120.603 119.914 0.174 0.000 2.295 258 V HA -0.173 3.946 4.120 -0.002 0.000 0.246 258 V C 3.024 179.210 176.094 0.153 0.000 1.049 258 V CA 1.575 63.961 62.300 0.144 0.000 1.024 258 V CB -0.452 31.449 31.823 0.130 0.000 0.648 258 V HN 0.259 nan 8.190 nan 0.000 0.447 259 V N 0.065 120.052 119.914 0.121 0.000 2.295 259 V HA -0.264 3.855 4.120 -0.002 0.000 0.246 259 V C 2.508 178.468 176.094 -0.223 0.000 1.049 259 V CA 2.249 64.472 62.300 -0.129 0.000 1.024 259 V CB -0.663 30.904 31.823 -0.426 0.000 0.648 259 V HN 0.622 nan 8.190 nan 0.000 0.447 260 E N 0.340 120.501 120.200 -0.066 0.000 2.058 260 E HA -0.281 4.068 4.350 -0.002 0.000 0.194 260 E C 2.208 178.808 176.600 0.000 0.000 0.997 260 E CA 2.130 58.542 56.400 0.020 0.000 0.801 260 E CB -0.390 29.477 29.700 0.279 0.000 0.746 260 E HN 0.526 nan 8.360 nan 0.000 0.450 261 M N -0.366 119.261 119.600 0.045 0.000 2.159 261 M HA -0.139 4.340 4.480 -0.002 0.000 0.263 261 M C 2.125 178.423 176.300 -0.003 0.000 1.063 261 M CA 1.880 57.201 55.300 0.036 0.000 1.110 261 M CB -0.163 32.473 32.600 0.060 0.000 1.374 261 M HN 0.246 nan 8.290 nan 0.000 0.411 262 A N 0.875 123.691 122.820 -0.007 0.000 1.877 262 A HA -0.148 4.171 4.320 -0.002 0.000 0.216 262 A C 2.010 179.501 177.584 -0.155 0.000 1.186 262 A CA 1.538 53.565 52.037 -0.017 0.000 0.620 262 A CB -1.003 18.033 19.000 0.061 0.000 0.822 262 A HN 0.606 nan 8.150 nan 0.000 0.443 263 L N -0.948 120.110 121.223 -0.276 0.000 2.141 263 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 263 L C 3.072 179.826 176.870 -0.193 0.000 1.094 263 L CA 0.821 55.470 54.840 -0.320 0.000 0.763 263 L CB -0.525 41.259 42.059 -0.460 0.000 0.908 263 L HN 0.458 nan 8.230 nan 0.000 0.437 264 A N -0.060 122.687 122.820 -0.122 0.000 1.902 264 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 264 A C 2.182 179.718 177.584 -0.080 0.000 1.181 264 A CA 1.649 53.637 52.037 -0.081 0.000 0.623 264 A CB -0.409 18.579 19.000 -0.020 0.000 0.818 264 A HN 0.406 nan 8.150 nan 0.000 0.443 265 E N -0.655 119.510 120.200 -0.058 0.000 2.077 265 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 265 E C 2.300 178.863 176.600 -0.062 0.000 0.989 265 E CA 0.920 57.295 56.400 -0.041 0.000 0.800 265 E CB -0.100 29.591 29.700 -0.016 0.000 0.746 265 E HN 0.382 nan 8.360 nan 0.000 0.452 266 R N 0.417 120.864 120.500 -0.088 0.000 2.120 266 R HA -0.147 4.192 4.340 -0.002 0.000 0.234 266 R C 2.288 178.515 176.300 -0.123 0.000 1.123 266 R CA 1.122 57.163 56.100 -0.098 0.000 0.975 266 R CB -0.502 29.721 30.300 -0.127 0.000 0.866 266 R HN 0.153 nan 8.270 nan 0.000 0.446 267 R N 1.476 121.881 120.500 -0.158 0.000 2.062 267 R HA -0.130 4.209 4.340 -0.002 0.000 0.231 267 R C 2.150 178.349 176.300 -0.168 0.000 1.136 267 R CA 1.806 57.781 56.100 -0.209 0.000 0.948 267 R CB -0.283 29.828 30.300 -0.315 0.000 0.845 267 R HN 0.265 nan 8.270 nan 0.000 0.430 268 E N -0.123 120.004 120.200 -0.122 0.000 2.171 268 E HA -0.253 4.096 4.350 -0.002 0.000 0.197 268 E C 1.629 178.209 176.600 -0.033 0.000 0.997 268 E CA 1.392 57.760 56.400 -0.053 0.000 0.810 268 E CB -0.148 29.541 29.700 -0.018 0.000 0.738 268 E HN 0.519 nan 8.360 nan 0.000 0.467 269 A N 1.143 123.935 122.820 -0.045 0.000 1.828 269 A HA -0.173 4.146 4.320 -0.002 0.000 0.215 269 A C 2.214 179.778 177.584 -0.034 0.000 1.203 269 A CA 1.453 53.470 52.037 -0.033 0.000 0.614 269 A CB -0.953 18.025 19.000 -0.037 0.000 0.844 269 A HN 0.321 nan 8.150 nan 0.000 0.445 270 L N -0.309 120.878 121.223 -0.061 0.000 1.997 270 L HA -0.266 4.073 4.340 -0.002 0.000 0.216 270 L C 2.591 179.462 176.870 0.002 0.000 1.074 270 L CA 1.847 56.646 54.840 -0.069 0.000 0.763 270 L CB -1.081 40.895 42.059 -0.138 0.000 0.890 270 L HN 0.301 nan 8.230 nan 0.000 0.434 271 V N -0.260 119.667 119.914 0.021 0.000 2.217 271 V HA -0.362 3.757 4.120 -0.002 0.000 0.248 271 V C 1.936 178.076 176.094 0.075 0.000 1.050 271 V CA 2.057 64.414 62.300 0.094 0.000 1.007 271 V CB -0.475 31.393 31.823 0.075 0.000 0.639 271 V HN 0.455 nan 8.190 nan 0.000 0.452 272 M N 0.581 120.207 119.600 0.043 0.000 3.201 272 M HA 0.049 4.528 4.480 -0.002 0.000 0.194 272 M C 0.797 177.112 176.300 0.024 0.000 1.313 272 M CA 0.759 56.079 55.300 0.033 0.000 1.332 272 M CB -0.344 32.271 32.600 0.025 0.000 1.542 272 M HN 0.371 nan 8.290 nan 0.000 0.428 273 E N 1.063 121.284 120.200 0.035 0.000 3.085 273 E HA 0.178 4.528 4.350 -0.002 0.000 0.179 273 E C -1.013 175.616 176.600 0.049 0.000 0.951 273 E CA -0.027 56.387 56.400 0.023 0.000 1.326 273 E CB 0.727 30.426 29.700 -0.003 0.000 1.043 273 E HN 0.388 nan 8.360 nan 0.000 0.457 274 L N 1.037 122.307 121.223 0.079 0.000 4.643 274 L HA 0.162 4.501 4.340 -0.002 0.000 0.226 274 L C -1.271 175.644 176.870 0.076 0.000 1.113 274 L CA 0.368 55.282 54.840 0.123 0.000 1.353 274 L CB -0.233 41.964 42.059 0.230 0.000 1.657 274 L HN -0.003 nan 8.230 nan 0.000 0.683 275 D N -0.301 120.102 120.400 0.006 0.000 3.007 275 D HA 0.025 4.664 4.640 -0.002 0.000 0.345 275 D C 0.660 176.945 176.300 -0.025 0.000 1.445 275 D CA 0.923 54.888 54.000 -0.059 0.000 0.940 275 D CB 0.748 41.509 40.800 -0.065 0.000 1.707 275 D HN 0.548 nan 8.370 nan 0.000 0.377 293 R N 1.272 121.813 120.500 0.069 0.000 2.234 293 R HA -0.196 4.143 4.340 -0.002 0.000 0.262 293 R C 0.914 177.483 176.300 0.448 0.000 1.150 293 R CA 2.180 58.388 56.100 0.180 0.000 0.981 293 R CB -0.903 29.455 30.300 0.097 0.000 0.899 293 R HN 0.634 nan 8.270 nan 0.000 0.458 294 F N 0.093 120.176 119.950 0.221 0.000 2.716 294 F HA 0.069 4.595 4.527 -0.002 0.000 0.301 294 F C 0.776 176.689 175.800 0.188 0.000 1.210 294 F CA -0.635 57.514 58.000 0.247 0.000 1.422 294 F CB -0.041 39.050 39.000 0.152 0.000 1.073 294 F HN -0.023 nan 8.300 nan 0.000 0.525 295 F N 0.299 120.405 119.950 0.259 0.000 2.732 295 F HA 0.019 4.545 4.527 -0.002 0.000 0.303 295 F C 0.823 176.704 175.800 0.136 0.000 1.110 295 F CA 0.538 58.632 58.000 0.157 0.000 1.355 295 F CB 0.092 39.153 39.000 0.101 0.000 1.081 295 F HN -0.094 nan 8.300 nan 0.000 0.565 296 D N -1.444 119.100 120.400 0.240 0.000 2.712 296 D HA 0.051 4.690 4.640 -0.002 0.000 0.300 296 D C -0.805 175.564 176.300 0.115 0.000 1.521 296 D CA -0.072 54.026 54.000 0.163 0.000 0.790 296 D CB -0.089 40.801 40.800 0.149 0.000 1.155 296 D HN 0.076 nan 8.370 nan 0.000 0.456 297 Y N 1.717 122.012 120.300 -0.008 0.000 2.304 297 Y HA 0.342 4.892 4.550 -0.000 0.000 0.328 297 Y C -1.783 173.985 175.900 -0.220 0.000 1.123 297 Y CA -1.971 56.053 58.100 -0.127 0.000 1.218 297 Y CB 0.853 39.176 38.460 -0.229 0.000 1.207 297 Y HN 0.042 nan 8.280 nan 0.000 0.495 298 P HA -0.026 nan 4.420 nan 0.000 0.265 298 P C -1.045 175.925 177.300 -0.550 0.000 1.193 298 P CA 0.325 63.076 63.100 -0.583 0.000 0.765 298 P CB 1.220 32.462 31.700 -0.764 0.000 0.823 299 V N 3.653 123.099 119.914 -0.780 0.000 2.914 299 V HA 0.533 4.652 4.120 -0.002 0.000 0.314 299 V C -0.584 174.974 176.094 -0.894 0.000 1.084 299 V CA -0.328 61.590 62.300 -0.637 0.000 0.963 299 V CB 1.952 33.571 31.823 -0.340 0.000 1.025 299 V HN 0.651 nan 8.190 nan 0.000 0.432 300 W N 2.347 123.645 121.300 -0.005 0.000 2.992 300 W HA 0.581 5.239 4.660 -0.003 0.000 0.342 300 W C 0.757 177.200 176.519 -0.127 0.000 1.176 300 W CA -0.706 56.649 57.345 0.018 0.000 1.118 300 W CB 1.430 30.916 29.460 0.043 0.000 1.457 300 W HN 0.328 nan 8.180 nan 0.000 0.573 301 L N 1.429 122.696 121.223 0.072 0.000 2.093 301 L HA 0.005 4.344 4.340 -0.002 0.000 0.208 301 L C 0.657 177.489 176.870 -0.063 0.000 1.085 301 L CA 0.951 55.611 54.840 -0.300 0.000 0.755 301 L CB -0.539 41.074 42.059 -0.744 0.000 0.904 301 L HN 0.285 nan 8.230 nan 0.000 0.435 302 V N -2.939 117.023 119.914 0.080 0.000 2.851 302 V HA 0.711 4.830 4.120 -0.002 0.000 0.307 302 V C 0.300 176.453 176.094 0.097 0.000 1.129 302 V CA -0.108 62.264 62.300 0.119 0.000 0.932 302 V CB 1.402 33.334 31.823 0.182 0.000 1.024 302 V HN 0.356 nan 8.190 nan 0.000 0.426 303 G N 3.186 112.028 108.800 0.070 0.000 2.155 303 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.257 303 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.257 303 G C 0.247 175.186 174.900 0.064 0.000 0.983 303 G CA 0.644 45.768 45.100 0.040 0.000 0.676 303 G HN 1.771 nan 8.290 nan 0.000 0.528 304 D N -0.798 119.678 120.400 0.128 0.000 2.701 304 D HA -0.162 4.477 4.640 -0.002 0.000 0.235 304 D C 0.708 177.166 176.300 0.263 0.000 1.155 304 D CA 2.175 56.299 54.000 0.207 0.000 0.649 304 D CB -0.906 39.948 40.800 0.089 0.000 1.050 304 D HN 1.271 nan 8.370 nan 0.000 0.425 305 K N -1.540 118.946 120.400 0.143 0.000 2.556 305 K HA 0.553 4.872 4.320 -0.002 0.000 0.274 305 K C -0.706 175.449 176.600 -0.740 0.000 0.966 305 K CA -1.075 55.083 56.287 -0.214 0.000 0.865 305 K CB 1.722 34.141 32.500 -0.135 0.000 1.444 305 K HN 0.037 nan 8.250 nan 0.000 0.433 306 L N 2.504 122.975 121.223 -1.253 0.000 2.416 306 L HA 0.290 4.630 4.340 -0.002 0.000 0.272 306 L C -0.584 175.972 176.870 -0.523 0.000 1.161 306 L CA 0.453 54.486 54.840 -1.346 0.000 0.845 306 L CB 0.785 42.007 42.059 -1.394 0.000 1.119 306 L HN 1.053 nan 8.230 nan 0.000 0.464 307 T N 1.199 115.586 114.554 -0.278 0.000 2.838 307 T HA 0.321 4.670 4.350 -0.002 0.000 0.292 307 T C 1.281 175.974 174.700 -0.011 0.000 1.113 307 T CA -0.445 61.609 62.100 -0.077 0.000 1.008 307 T CB 1.057 69.959 68.868 0.057 0.000 1.259 307 T HN 0.612 nan 8.240 nan 0.000 0.520 308 I N -0.743 119.844 120.570 0.028 0.000 2.657 308 I HA 0.051 4.220 4.170 -0.002 0.000 0.261 308 I C 2.343 178.527 176.117 0.112 0.000 1.212 308 I CA 1.344 62.656 61.300 0.020 0.000 1.453 308 I CB -0.980 37.003 38.000 -0.028 0.000 1.092 308 I HN 0.677 nan 8.210 nan 0.000 0.452 309 A N 1.928 124.867 122.820 0.199 0.000 1.898 309 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 309 A C 2.025 179.890 177.584 0.468 0.000 1.181 309 A CA 1.963 54.202 52.037 0.337 0.000 0.620 309 A CB -0.568 18.642 19.000 0.351 0.000 0.819 309 A HN 0.543 nan 8.150 nan 0.000 0.442 310 D N 0.154 120.781 120.400 0.380 0.000 2.084 310 D HA -0.081 4.558 4.640 -0.002 0.000 0.199 310 D C 2.077 178.540 176.300 0.271 0.000 0.981 310 D CA 1.235 55.543 54.000 0.514 0.000 0.841 310 D CB -0.469 40.581 40.800 0.417 0.000 0.997 310 D HN 0.378 nan 8.370 nan 0.000 0.454 311 L N 1.445 122.711 121.223 0.072 0.000 2.051 311 L HA -0.266 4.073 4.340 -0.002 0.000 0.214 311 L C 2.760 179.670 176.870 0.067 0.000 1.076 311 L CA 1.276 56.116 54.840 0.000 0.000 0.758 311 L CB -0.641 41.391 42.059 -0.046 0.000 0.890 311 L HN 0.001 nan 8.230 nan 0.000 0.433 312 A N -0.015 122.856 122.820 0.085 0.000 1.971 312 A HA -0.270 4.049 4.320 -0.002 0.000 0.222 312 A C 1.977 179.560 177.584 -0.002 0.000 1.182 312 A CA 2.191 54.224 52.037 -0.007 0.000 0.649 312 A CB -0.911 18.005 19.000 -0.141 0.000 0.818 312 A HN 0.398 nan 8.150 nan 0.000 0.458 313 F N -0.271 119.719 119.950 0.068 0.000 2.293 313 F HA -0.081 4.445 4.527 -0.002 0.000 0.297 313 F C 2.491 178.383 175.800 0.154 0.000 1.089 313 F CA 1.197 59.244 58.000 0.078 0.000 1.377 313 F CB -0.778 38.324 39.000 0.170 0.000 1.051 313 F HN 0.166 nan 8.300 nan 0.000 0.511 314 V N -0.957 119.065 119.914 0.179 0.000 2.317 314 V HA -0.234 3.885 4.120 -0.002 0.000 0.251 314 V C -0.504 175.662 176.094 0.120 0.000 1.065 314 V CA 1.706 64.057 62.300 0.085 0.000 1.049 314 V CB -2.331 29.469 31.823 -0.039 0.000 0.651 314 V HN 0.146 nan 8.190 nan 0.000 0.450 315 P HA -0.092 nan 4.420 nan 0.000 0.215 315 P C 1.330 178.572 177.300 -0.097 0.000 1.157 315 P CA 2.110 65.165 63.100 -0.075 0.000 0.868 315 P CB -0.233 31.367 31.700 -0.168 0.000 0.788 316 W N -0.428 120.989 121.300 0.195 0.000 2.409 316 W HA -0.041 4.619 4.660 0.001 0.000 0.299 316 W C 1.866 178.559 176.519 0.290 0.000 1.203 316 W CA 0.584 58.086 57.345 0.261 0.000 1.298 316 W CB -1.855 27.879 29.460 0.457 0.000 1.127 316 W HN -0.123 nan 8.180 nan 0.000 0.528 317 N N 0.385 119.432 118.700 0.578 0.000 2.580 317 N HA -0.175 4.564 4.740 -0.002 0.000 0.193 317 N C 0.369 176.049 175.510 0.282 0.000 1.075 317 N CA 1.284 54.625 53.050 0.484 0.000 0.921 317 N CB -0.704 38.053 38.487 0.451 0.000 0.950 317 N HN 0.474 nan 8.380 nan 0.000 0.449 318 N N -1.573 117.247 118.700 0.199 0.000 2.184 318 N HA 0.111 4.850 4.740 -0.002 0.000 0.206 318 N C 0.650 176.215 175.510 0.091 0.000 1.151 318 N CA -0.112 53.004 53.050 0.109 0.000 0.878 318 N CB 0.890 39.397 38.487 0.033 0.000 1.014 318 N HN -0.029 nan 8.380 nan 0.000 0.512 319 V N 0.846 120.845 119.914 0.142 0.000 2.992 319 V HA -0.072 4.047 4.120 -0.002 0.000 0.250 319 V C 2.270 178.472 176.094 0.181 0.000 1.090 319 V CA 0.690 63.077 62.300 0.144 0.000 1.101 319 V CB 0.159 32.095 31.823 0.190 0.000 0.743 319 V HN 0.205 nan 8.190 nan 0.000 0.468 320 V N 0.184 120.217 119.914 0.198 0.000 2.828 320 V HA -0.225 3.894 4.120 -0.002 0.000 0.260 320 V C 2.005 178.167 176.094 0.113 0.000 1.101 320 V CA 1.933 64.323 62.300 0.149 0.000 1.123 320 V CB -1.210 30.653 31.823 0.068 0.000 0.704 320 V HN 0.699 nan 8.190 nan 0.000 0.493 321 D N 1.317 121.780 120.400 0.106 0.000 2.264 321 D HA -0.213 4.426 4.640 -0.002 0.000 0.208 321 D C 2.103 178.470 176.300 0.113 0.000 0.966 321 D CA 1.189 55.242 54.000 0.089 0.000 0.864 321 D CB -0.380 40.463 40.800 0.072 0.000 0.933 321 D HN 0.491 nan 8.370 nan 0.000 0.499 322 R N 0.698 121.288 120.500 0.150 0.000 2.193 322 R HA 0.031 4.370 4.340 -0.002 0.000 0.229 322 R C 2.149 178.610 176.300 0.268 0.000 1.110 322 R CA 0.892 57.131 56.100 0.233 0.000 0.988 322 R CB -0.347 30.110 30.300 0.262 0.000 0.871 322 R HN 0.408 nan 8.270 nan 0.000 0.458 323 I N -3.631 117.042 120.570 0.172 0.000 3.914 323 I HA 0.426 4.595 4.170 -0.002 0.000 0.333 323 I C 0.493 176.650 176.117 0.067 0.000 1.449 323 I CA 0.051 61.409 61.300 0.097 0.000 1.135 323 I CB 0.583 38.647 38.000 0.106 0.000 1.073 323 I HN 0.117 nan 8.210 nan 0.000 0.401 324 G N 2.389 111.235 108.800 0.075 0.000 2.176 324 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.252 324 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.252 324 G C -0.102 174.829 174.900 0.052 0.000 1.024 324 G CA 0.112 45.245 45.100 0.054 0.000 0.755 324 G HN 0.522 nan 8.290 nan 0.000 0.507 325 I N 0.282 120.889 120.570 0.061 0.000 2.377 325 I HA 0.259 4.428 4.170 -0.002 0.000 0.293 325 I C 0.377 176.528 176.117 0.056 0.000 0.987 325 I CA -0.602 60.738 61.300 0.067 0.000 1.185 325 I CB 1.761 39.789 38.000 0.048 0.000 1.341 325 I HN 0.202 nan 8.210 nan 0.000 0.455 326 N N 6.550 125.280 118.700 0.051 0.000 2.817 326 N HA 0.325 5.064 4.740 -0.002 0.000 0.234 326 N C 1.058 176.600 175.510 0.054 0.000 1.066 326 N CA -0.314 52.750 53.050 0.023 0.000 0.926 326 N CB 0.722 39.194 38.487 -0.025 0.000 1.176 326 N HN 0.614 nan 8.380 nan 0.000 0.506 327 I N 2.327 122.975 120.570 0.131 0.000 2.087 327 I HA -0.366 3.803 4.170 -0.002 0.000 0.240 327 I C 2.562 178.756 176.117 0.128 0.000 1.054 327 I CA 1.396 62.862 61.300 0.276 0.000 1.311 327 I CB -0.162 37.998 38.000 0.267 0.000 1.024 327 I HN 0.592 nan 8.210 nan 0.000 0.402 328 K N 1.195 121.534 120.400 -0.101 0.000 2.074 328 K HA -0.221 4.098 4.320 -0.002 0.000 0.209 328 K C 2.027 178.444 176.600 -0.305 0.000 1.048 328 K CA 1.791 57.748 56.287 -0.549 0.000 0.926 328 K CB -0.111 31.794 32.500 -0.991 0.000 0.713 328 K HN 0.343 nan 8.250 nan 0.000 0.444 329 I N 0.332 120.782 120.570 -0.200 0.000 2.585 329 I HA -0.144 4.025 4.170 -0.002 0.000 0.254 329 I C 1.640 177.641 176.117 -0.192 0.000 1.129 329 I CA 0.949 62.150 61.300 -0.164 0.000 1.455 329 I CB 0.019 37.941 38.000 -0.130 0.000 1.111 329 I HN 0.235 nan 8.210 nan 0.000 0.433 330 E N 0.063 120.105 120.200 -0.263 0.000 2.340 330 E HA 0.052 4.401 4.350 -0.002 0.000 0.194 330 E C -0.186 175.833 176.600 -0.968 0.000 0.996 330 E CA 0.545 56.577 56.400 -0.612 0.000 0.869 330 E CB 0.366 29.614 29.700 -0.753 0.000 0.835 330 E HN 0.314 nan 8.360 nan 0.000 0.493 331 F N 0.120 120.092 119.950 0.038 0.000 2.646 331 F HA 0.301 4.826 4.527 -0.002 0.000 0.336 331 F C -2.171 173.709 175.800 0.132 0.000 1.437 331 F CA -2.204 55.854 58.000 0.096 0.000 1.142 331 F CB 1.427 40.515 39.000 0.147 0.000 1.530 331 F HN -0.150 nan 8.300 nan 0.000 0.591 332 P HA -0.252 nan 4.420 nan 0.000 0.218 332 P C 1.616 179.059 177.300 0.239 0.000 1.165 332 P CA 1.812 65.028 63.100 0.194 0.000 0.922 332 P CB 0.372 32.147 31.700 0.126 0.000 0.794 333 E N -0.809 119.499 120.200 0.180 0.000 2.110 333 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 333 E C 2.127 178.819 176.600 0.154 0.000 0.988 333 E CA 0.888 57.353 56.400 0.109 0.000 0.804 333 E CB -1.024 28.682 29.700 0.011 0.000 0.745 333 E HN 0.112 nan 8.360 nan 0.000 0.458 334 V N 0.939 120.995 119.914 0.237 0.000 2.358 334 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 334 V C 2.198 178.571 176.094 0.465 0.000 1.047 334 V CA 1.593 64.106 62.300 0.355 0.000 1.035 334 V CB -0.654 31.416 31.823 0.412 0.000 0.658 334 V HN 0.206 nan 8.190 nan 0.000 0.452 335 Y N 1.496 121.948 120.300 0.254 0.000 2.128 335 Y HA -0.259 4.289 4.550 -0.003 0.000 0.284 335 Y C 2.459 178.432 175.900 0.121 0.000 1.154 335 Y CA 1.786 59.993 58.100 0.178 0.000 1.149 335 Y CB -0.277 38.259 38.460 0.128 0.000 0.976 335 Y HN 0.228 nan 8.280 nan 0.000 0.505 336 K N -1.552 118.873 120.400 0.041 0.000 2.025 336 K HA -0.238 4.081 4.320 -0.002 0.000 0.207 336 K C 1.976 178.553 176.600 -0.038 0.000 1.049 336 K CA 1.547 57.761 56.287 -0.122 0.000 0.933 336 K CB -0.914 31.590 32.500 0.008 0.000 0.714 336 K HN 0.426 nan 8.250 nan 0.000 0.438 337 W N 2.595 123.841 121.300 -0.091 0.000 2.304 337 W HA -0.250 4.410 4.660 0.000 0.000 0.315 337 W C 1.907 178.427 176.519 0.001 0.000 1.233 337 W CA 2.330 59.629 57.345 -0.077 0.000 1.261 337 W CB -0.694 28.713 29.460 -0.088 0.000 1.150 337 W HN -0.028 nan 8.180 nan 0.000 0.494 338 T N 0.722 115.280 114.554 0.006 0.000 2.904 338 T HA -0.137 4.212 4.350 -0.002 0.000 0.267 338 T C 1.750 176.350 174.700 -0.167 0.000 1.059 338 T CA 1.327 63.326 62.100 -0.168 0.000 1.137 338 T CB -0.231 68.644 68.868 0.012 0.000 0.879 338 T HN -0.063 nan 8.240 nan 0.000 0.467 339 K N 0.777 121.030 120.400 -0.244 0.000 2.148 339 K HA -0.030 4.289 4.320 -0.002 0.000 0.204 339 K C 2.137 178.604 176.600 -0.222 0.000 1.050 339 K CA 1.056 57.160 56.287 -0.305 0.000 0.942 339 K CB -0.413 31.774 32.500 -0.523 0.000 0.724 339 K HN 0.503 nan 8.250 nan 0.000 0.446 340 H N 0.392 119.396 119.070 -0.110 0.000 2.326 340 H HA 0.062 4.617 4.556 -0.001 0.000 0.301 340 H C 2.183 177.518 175.328 0.011 0.000 1.081 340 H CA 1.253 57.281 56.048 -0.034 0.000 1.334 340 H CB -0.063 29.693 29.762 -0.010 0.000 1.385 340 H HN 0.133 nan 8.280 nan 0.000 0.504 341 M N -0.252 119.424 119.600 0.127 0.000 2.149 341 M HA -0.173 4.306 4.480 -0.002 0.000 0.261 341 M C 2.039 178.334 176.300 -0.009 0.000 1.064 341 M CA 1.203 56.527 55.300 0.040 0.000 1.102 341 M CB -0.107 32.438 32.600 -0.091 0.000 1.369 341 M HN 0.144 nan 8.290 nan 0.000 0.408 342 M N -0.527 119.052 119.600 -0.035 0.000 2.394 342 M HA -0.084 4.395 4.480 -0.002 0.000 0.264 342 M C 1.731 178.019 176.300 -0.019 0.000 1.073 342 M CA 1.506 56.784 55.300 -0.036 0.000 1.111 342 M CB -0.907 31.660 32.600 -0.055 0.000 1.401 342 M HN 0.245 nan 8.290 nan 0.000 0.448 343 R N -0.353 120.143 120.500 -0.006 0.000 2.276 343 R HA 0.117 4.456 4.340 -0.002 0.000 0.196 343 R C 0.408 176.717 176.300 0.015 0.000 0.961 343 R CA -0.013 56.089 56.100 0.003 0.000 1.024 343 R CB 0.067 30.375 30.300 0.013 0.000 0.940 343 R HN 0.325 nan 8.270 nan 0.000 0.480 344 R N 1.376 121.887 120.500 0.018 0.000 2.489 344 R HA 0.029 4.368 4.340 -0.002 0.000 0.287 344 R C -1.841 174.459 176.300 -0.000 0.000 1.053 344 R CA -1.373 54.731 56.100 0.008 0.000 1.036 344 R CB 0.224 30.520 30.300 -0.006 0.000 0.966 344 R HN -0.101 nan 8.270 nan 0.000 0.432 345 P HA -0.210 nan 4.420 nan 0.000 0.215 345 P C 0.916 178.218 177.300 0.003 0.000 1.153 345 P CA 1.521 64.622 63.100 0.002 0.000 0.853 345 P CB 0.187 31.887 31.700 0.001 0.000 0.788 346 A N -0.782 122.031 122.820 -0.012 0.000 1.933 346 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 346 A C 2.247 179.831 177.584 0.001 0.000 1.175 346 A CA 1.795 53.823 52.037 -0.014 0.000 0.628 346 A CB -1.657 17.312 19.000 -0.052 0.000 0.814 346 A HN 0.039 nan 8.150 nan 0.000 0.444 347 V N 0.272 120.182 119.914 -0.006 0.000 2.323 347 V HA -0.233 3.886 4.120 -0.002 0.000 0.244 347 V C 2.396 178.508 176.094 0.030 0.000 1.041 347 V CA 1.774 64.077 62.300 0.006 0.000 1.025 347 V CB -0.828 30.988 31.823 -0.012 0.000 0.656 347 V HN 0.558 nan 8.190 nan 0.000 0.451 348 I N 0.261 120.843 120.570 0.021 0.000 2.118 348 I HA -0.340 3.829 4.170 -0.002 0.000 0.241 348 I C 2.647 178.793 176.117 0.048 0.000 1.070 348 I CA 2.205 63.521 61.300 0.027 0.000 1.327 348 I CB -0.528 37.482 38.000 0.016 0.000 1.034 348 I HN 0.303 nan 8.210 nan 0.000 0.405 349 K N 1.180 121.609 120.400 0.049 0.000 2.103 349 K HA -0.224 4.095 4.320 -0.002 0.000 0.207 349 K C 2.144 178.808 176.600 0.105 0.000 1.048 349 K CA 1.567 57.893 56.287 0.065 0.000 0.930 349 K CB -0.069 32.464 32.500 0.056 0.000 0.716 349 K HN 0.342 nan 8.250 nan 0.000 0.444 350 A N 1.288 124.181 122.820 0.122 0.000 1.841 350 A HA -0.095 4.224 4.320 -0.002 0.000 0.214 350 A C 2.097 179.850 177.584 0.282 0.000 1.195 350 A CA 1.251 53.399 52.037 0.185 0.000 0.611 350 A CB -0.675 18.410 19.000 0.143 0.000 0.835 350 A HN 0.304 nan 8.150 nan 0.000 0.443 351 L N -0.932 120.435 121.223 0.240 0.000 2.191 351 L HA -0.132 4.208 4.340 -0.002 0.000 0.212 351 L C 2.743 179.721 176.870 0.181 0.000 1.103 351 L CA 1.523 56.502 54.840 0.231 0.000 0.769 351 L CB -0.436 41.644 42.059 0.035 0.000 0.908 351 L HN 0.465 nan 8.230 nan 0.000 0.438 352 R N 0.572 121.157 120.500 0.142 0.000 2.093 352 R HA 0.004 4.343 4.340 -0.002 0.000 0.224 352 R C 1.299 177.681 176.300 0.137 0.000 1.101 352 R CA 0.716 56.876 56.100 0.100 0.000 0.979 352 R CB -0.078 30.258 30.300 0.061 0.000 0.877 352 R HN 0.314 nan 8.270 nan 0.000 0.441 353 G N 0.000 108.907 108.800 0.178 0.000 5.446 353 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 353 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 353 G CA 0.000 45.201 45.100 0.168 0.000 0.502 353 G HN 0.000 nan 8.290 nan 0.000 0.925