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 1v84_1_B DATA FIRST_RESID 82 DATA SEQUENCE ALPTIHVVTP TYSRPVQKAE LTRMANTLLH VPNLHWLVVE DAPRRTPLTA DATA SEQUENCE RLLRDTGLNY THLHVETPRN YXXXXXXXXX XIPRGTMQRN LALRWLRETF DATA SEQUENCE PRNSSQPGVV YFADDDNTYS LELFEEMRST RRVSVWPVAF VGGLRYEAPR DATA SEQUENCE VNGAGKVVRW KTVFDPHRPF AIDMAGFAVN LRLILQRSQA YFKLRGVKGG DATA SEQUENCE YQESSLLREL VTLNDLEPKA ANCTKILVWH TRTEKPVLVN EGKKGFTDPS DATA SEQUENCE VEI 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 82 A HA 0.000 nan 4.320 nan 0.000 0.244 82 A C 0.000 177.587 177.584 0.005 0.000 1.274 82 A CA 0.000 52.042 52.037 0.008 0.000 0.836 82 A CB 0.000 19.004 19.000 0.006 0.000 0.831 83 L N 3.294 124.518 121.223 0.002 0.000 2.562 83 L HA 0.363 4.701 4.340 -0.002 0.000 0.271 83 L C -2.474 174.393 176.870 -0.004 0.000 1.167 83 L CA -1.196 53.642 54.840 -0.002 0.000 0.917 83 L CB -0.067 41.988 42.059 -0.007 0.000 1.187 83 L HN 0.085 nan 8.230 nan 0.000 0.482 84 P HA 0.037 nan 4.420 nan 0.000 0.265 84 P C -0.822 176.463 177.300 -0.025 0.000 1.187 84 P CA 0.083 63.181 63.100 -0.003 0.000 0.766 84 P CB 0.362 32.067 31.700 0.008 0.000 0.820 85 T N 3.807 118.333 114.554 -0.046 0.000 2.856 85 T HA 0.370 4.719 4.350 -0.002 0.000 0.292 85 T C 0.478 175.073 174.700 -0.175 0.000 0.980 85 T CA -0.129 61.891 62.100 -0.133 0.000 1.091 85 T CB 0.014 68.759 68.868 -0.204 0.000 0.936 85 T HN 0.194 nan 8.240 nan 0.000 0.503 86 I N 4.186 124.660 120.570 -0.161 0.000 2.312 86 I HA 0.201 4.370 4.170 -0.002 0.000 0.290 86 I C 0.327 176.372 176.117 -0.121 0.000 1.008 86 I CA -0.702 60.557 61.300 -0.068 0.000 1.226 86 I CB 0.595 38.602 38.000 0.012 0.000 1.371 86 I HN 0.515 nan 8.210 nan 0.000 0.468 87 H N 6.395 125.534 119.070 0.115 0.000 2.761 87 H HA 0.256 4.811 4.556 -0.003 0.000 0.284 87 H C -0.514 174.859 175.328 0.074 0.000 1.105 87 H CA -0.430 55.707 56.048 0.148 0.000 1.352 87 H CB 1.360 31.234 29.762 0.188 0.000 1.423 87 H HN 0.223 nan 8.280 nan 0.000 0.464 88 V N 5.390 125.392 119.914 0.146 0.000 2.385 88 V HA 0.047 4.165 4.120 -0.002 0.000 0.269 88 V C 0.503 176.688 176.094 0.152 0.000 1.043 88 V CA -0.596 61.784 62.300 0.134 0.000 0.906 88 V CB 1.290 33.150 31.823 0.062 0.000 0.995 88 V HN 0.424 nan 8.190 nan 0.000 0.467 89 V N 4.882 124.815 119.914 0.031 0.000 2.348 89 V HA 0.361 4.480 4.120 -0.002 0.000 0.270 89 V C 0.411 176.597 176.094 0.152 0.000 1.037 89 V CA -0.043 62.308 62.300 0.085 0.000 0.872 89 V CB 1.400 33.275 31.823 0.086 0.000 1.002 89 V HN 0.944 nan 8.190 nan 0.000 0.464 90 T N 8.009 122.650 114.554 0.146 0.000 2.864 90 T HA 0.394 4.743 4.350 -0.002 0.000 0.310 90 T C -2.698 172.043 174.700 0.069 0.000 1.040 90 T CA -1.165 61.028 62.100 0.156 0.000 0.977 90 T CB 1.732 70.794 68.868 0.324 0.000 0.976 90 T HN 0.352 nan 8.240 nan 0.000 0.459 91 P HA 0.516 nan 4.420 nan 0.000 0.278 91 P C -0.328 177.028 177.300 0.093 0.000 1.238 91 P CA -0.238 62.906 63.100 0.073 0.000 0.794 91 P CB 0.959 32.696 31.700 0.062 0.000 0.955 92 T N 1.511 116.125 114.554 0.099 0.000 2.853 92 T HA 0.696 5.045 4.350 -0.002 0.000 0.311 92 T C -1.933 172.902 174.700 0.225 0.000 1.307 92 T CA -0.588 61.595 62.100 0.139 0.000 1.019 92 T CB 0.606 69.473 68.868 -0.000 0.000 1.264 92 T HN 0.378 nan 8.240 nan 0.000 0.497 93 Y N -0.726 119.569 120.300 -0.008 0.000 2.597 93 Y HA 0.765 5.313 4.550 -0.003 0.000 0.340 93 Y C -0.571 175.325 175.900 -0.007 0.000 1.097 93 Y CA -1.183 56.915 58.100 -0.003 0.000 1.037 93 Y CB 0.988 39.450 38.460 0.003 0.000 1.305 93 Y HN 0.429 nan 8.280 nan 0.000 0.463 94 S N 4.736 120.414 115.700 -0.037 0.000 2.455 94 S HA 0.514 4.983 4.470 -0.002 0.000 0.278 94 S C -0.470 174.012 174.600 -0.198 0.000 1.216 94 S CA -0.667 57.459 58.200 -0.125 0.000 1.055 94 S CB -0.120 63.065 63.200 -0.025 0.000 0.939 94 S HN 0.730 nan 8.310 nan 0.000 0.494 95 R N 3.087 123.420 120.500 -0.278 0.000 2.690 95 R HA 0.311 4.649 4.340 -0.002 0.000 0.269 95 R C -3.297 172.907 176.300 -0.160 0.000 1.037 95 R CA -1.554 54.418 56.100 -0.213 0.000 0.877 95 R CB -0.497 29.612 30.300 -0.319 0.000 1.255 95 R HN 0.237 nan 8.270 nan 0.000 0.467 96 P HA -0.252 nan 4.420 nan 0.000 0.221 96 P C 1.356 178.612 177.300 -0.073 0.000 1.160 96 P CA 2.622 65.683 63.100 -0.064 0.000 0.933 96 P CB 0.049 31.726 31.700 -0.038 0.000 0.793 97 V N -2.453 117.411 119.914 -0.083 0.000 3.510 97 V HA -0.097 4.022 4.120 -0.002 0.000 0.270 97 V C 2.189 178.229 176.094 -0.089 0.000 1.201 97 V CA 1.156 63.414 62.300 -0.070 0.000 1.166 97 V CB -1.366 30.426 31.823 -0.051 0.000 0.825 97 V HN 0.138 nan 8.190 nan 0.000 0.484 98 Q N 1.411 121.128 119.800 -0.139 0.000 2.045 98 Q HA -0.309 4.029 4.340 -0.002 0.000 0.206 98 Q C 2.373 178.325 176.000 -0.080 0.000 0.991 98 Q CA 2.584 58.301 55.803 -0.144 0.000 0.851 98 Q CB -0.192 28.428 28.738 -0.196 0.000 0.911 98 Q HN 0.743 nan 8.270 nan 0.000 0.418 99 K N -0.495 119.864 120.400 -0.069 0.000 2.057 99 K HA -0.155 4.164 4.320 -0.002 0.000 0.207 99 K C 1.957 178.545 176.600 -0.020 0.000 1.049 99 K CA 1.136 57.396 56.287 -0.046 0.000 0.931 99 K CB -0.218 32.255 32.500 -0.044 0.000 0.714 99 K HN 0.309 nan 8.250 nan 0.000 0.440 100 A N 1.485 124.293 122.820 -0.020 0.000 1.877 100 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 100 A C 1.900 179.493 177.584 0.015 0.000 1.186 100 A CA 1.566 53.600 52.037 -0.004 0.000 0.620 100 A CB -0.435 18.559 19.000 -0.010 0.000 0.822 100 A HN 0.333 nan 8.150 nan 0.000 0.443 101 E N 0.197 120.405 120.200 0.013 0.000 2.051 101 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 101 E C 2.074 178.732 176.600 0.097 0.000 0.991 101 E CA 1.136 57.565 56.400 0.048 0.000 0.799 101 E CB -0.528 29.192 29.700 0.035 0.000 0.748 101 E HN 0.675 nan 8.360 nan 0.000 0.449 102 L N 0.790 122.065 121.223 0.088 0.000 2.141 102 L HA -0.131 4.207 4.340 -0.002 0.000 0.209 102 L C 2.516 179.492 176.870 0.176 0.000 1.094 102 L CA 1.093 56.037 54.840 0.173 0.000 0.763 102 L CB -0.546 41.548 42.059 0.058 0.000 0.908 102 L HN 0.123 nan 8.230 nan 0.000 0.437 103 T N 0.013 114.618 114.554 0.084 0.000 2.701 103 T HA -0.161 4.187 4.350 -0.002 0.000 0.263 103 T C 1.882 176.611 174.700 0.049 0.000 1.040 103 T CA 1.558 63.691 62.100 0.056 0.000 1.147 103 T CB -0.145 68.737 68.868 0.023 0.000 0.865 103 T HN 0.459 nan 8.240 nan 0.000 0.426 104 R N 0.806 121.338 120.500 0.052 0.000 2.148 104 R HA 0.179 4.518 4.340 -0.002 0.000 0.223 104 R C 2.425 178.761 176.300 0.061 0.000 1.088 104 R CA 0.996 57.126 56.100 0.049 0.000 0.985 104 R CB -0.532 29.796 30.300 0.048 0.000 0.880 104 R HN 0.349 nan 8.270 nan 0.000 0.451 105 M N 1.268 120.919 119.600 0.085 0.000 2.156 105 M HA 0.021 4.500 4.480 -0.002 0.000 0.264 105 M C 2.293 178.496 176.300 -0.161 0.000 1.067 105 M CA 1.784 57.115 55.300 0.052 0.000 1.131 105 M CB -0.056 32.638 32.600 0.156 0.000 1.368 105 M HN 0.318 nan 8.290 nan 0.000 0.416 106 A N 0.570 123.319 122.820 -0.119 0.000 1.933 106 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 106 A C 1.702 179.183 177.584 -0.172 0.000 1.175 106 A CA 2.121 54.026 52.037 -0.220 0.000 0.628 106 A CB -1.273 17.761 19.000 0.056 0.000 0.814 106 A HN 0.754 nan 8.150 nan 0.000 0.444 107 N N -0.959 117.692 118.700 -0.082 0.000 2.289 107 N HA -0.111 4.628 4.740 -0.002 0.000 0.184 107 N C 1.500 176.972 175.510 -0.063 0.000 1.016 107 N CA 1.543 54.545 53.050 -0.079 0.000 0.872 107 N CB -0.116 38.362 38.487 -0.015 0.000 0.973 107 N HN 0.476 nan 8.380 nan 0.000 0.433 108 T N 0.981 115.523 114.554 -0.020 0.000 2.770 108 T HA -0.001 4.348 4.350 -0.002 0.000 0.258 108 T C 1.739 176.390 174.700 -0.082 0.000 1.039 108 T CA 0.469 62.614 62.100 0.075 0.000 1.143 108 T CB -0.103 68.847 68.868 0.137 0.000 0.866 108 T HN 0.013 nan 8.240 nan 0.000 0.428 109 L N 1.158 122.194 121.223 -0.312 0.000 2.191 109 L HA 0.081 4.419 4.340 -0.002 0.000 0.212 109 L C 2.145 178.801 176.870 -0.356 0.000 1.103 109 L CA 1.175 55.716 54.840 -0.499 0.000 0.769 109 L CB -1.064 40.538 42.059 -0.762 0.000 0.908 109 L HN 0.276 nan 8.230 nan 0.000 0.438 110 L N -1.523 119.522 121.223 -0.296 0.000 2.353 110 L HA -0.210 4.129 4.340 -0.002 0.000 0.220 110 L C 2.225 178.936 176.870 -0.266 0.000 1.133 110 L CA 0.608 55.286 54.840 -0.269 0.000 0.798 110 L CB -0.545 41.340 42.059 -0.289 0.000 0.922 110 L HN 0.418 nan 8.230 nan 0.000 0.445 111 H N -1.165 117.820 119.070 -0.143 0.000 2.535 111 H HA 0.160 4.715 4.556 -0.002 0.000 0.273 111 H C 0.348 175.597 175.328 -0.132 0.000 0.983 111 H CA 0.241 56.225 56.048 -0.107 0.000 1.238 111 H CB 0.309 30.027 29.762 -0.073 0.000 1.412 111 H HN 0.055 nan 8.280 nan 0.000 0.562 112 V N 5.498 125.344 119.914 -0.114 0.000 2.385 112 V HA 0.148 4.266 4.120 -0.002 0.000 0.269 112 V C -1.719 174.290 176.094 -0.143 0.000 1.043 112 V CA -1.471 60.720 62.300 -0.182 0.000 0.906 112 V CB 1.558 33.110 31.823 -0.451 0.000 0.995 112 V HN 0.117 nan 8.190 nan 0.000 0.467 113 P HA 0.147 nan 4.420 nan 0.000 0.274 113 P C -0.077 177.181 177.300 -0.070 0.000 1.237 113 P CA -0.392 62.671 63.100 -0.062 0.000 0.793 113 P CB 0.332 32.011 31.700 -0.035 0.000 0.977 114 N N -0.858 117.812 118.700 -0.051 0.000 2.686 114 N HA -0.205 4.533 4.740 -0.002 0.000 0.261 114 N C -0.615 174.847 175.510 -0.079 0.000 1.001 114 N CA 0.092 53.112 53.050 -0.050 0.000 0.764 114 N CB -1.057 37.405 38.487 -0.042 0.000 0.898 114 N HN 0.416 nan 8.380 nan 0.000 0.544 115 L N 1.183 122.360 121.223 -0.077 0.000 2.356 115 L HA 0.448 4.786 4.340 -0.002 0.000 0.277 115 L C -0.440 176.441 176.870 0.018 0.000 0.996 115 L CA -0.916 53.864 54.840 -0.100 0.000 0.822 115 L CB 1.131 43.066 42.059 -0.207 0.000 1.256 115 L HN 0.192 nan 8.230 nan 0.000 0.413 116 H N 4.494 123.510 119.070 -0.090 0.000 2.587 116 H HA 0.274 4.828 4.556 -0.002 0.000 0.325 116 H C -1.683 173.753 175.328 0.180 0.000 1.012 116 H CA -0.433 55.642 56.048 0.045 0.000 1.213 116 H CB 0.830 30.607 29.762 0.025 0.000 1.431 116 H HN 0.596 nan 8.280 nan 0.000 0.492 117 W N 7.720 128.880 121.300 -0.233 0.000 2.342 117 W HA 0.298 4.957 4.660 -0.002 0.000 0.310 117 W C -1.223 175.073 176.519 -0.371 0.000 1.128 117 W CA -1.280 55.923 57.345 -0.236 0.000 1.322 117 W CB 0.250 29.651 29.460 -0.100 0.000 1.251 117 W HN 0.603 nan 8.180 nan 0.000 0.439 118 L N 7.260 128.394 121.223 -0.147 0.000 2.288 118 L HA 0.245 4.583 4.340 -0.002 0.000 0.283 118 L C -0.269 176.444 176.870 -0.263 0.000 1.072 118 L CA -0.559 54.102 54.840 -0.298 0.000 0.862 118 L CB 0.434 42.374 42.059 -0.198 0.000 1.245 118 L HN -0.059 nan 8.230 nan 0.000 0.432 119 V N 4.901 124.565 119.914 -0.417 0.000 2.383 119 V HA 0.276 4.394 4.120 -0.002 0.000 0.275 119 V C 0.079 176.060 176.094 -0.188 0.000 1.036 119 V CA -0.530 61.494 62.300 -0.460 0.000 0.889 119 V CB 1.750 33.079 31.823 -0.823 0.000 0.985 119 V HN 0.308 nan 8.190 nan 0.000 0.459 120 V N 5.025 124.887 119.914 -0.086 0.000 2.326 120 V HA 0.355 4.473 4.120 -0.002 0.000 0.281 120 V C 0.160 176.286 176.094 0.052 0.000 1.015 120 V CA -0.738 61.572 62.300 0.017 0.000 0.823 120 V CB 1.252 33.098 31.823 0.037 0.000 1.009 120 V HN 0.877 nan 8.190 nan 0.000 0.436 121 E N 2.620 122.889 120.200 0.115 0.000 2.313 121 E HA 0.135 4.483 4.350 -0.002 0.000 0.276 121 E C -0.492 176.185 176.600 0.129 0.000 1.031 121 E CA -0.385 56.088 56.400 0.122 0.000 0.857 121 E CB 1.197 30.997 29.700 0.166 0.000 1.040 121 E HN 0.594 nan 8.360 nan 0.000 0.408 122 D N 2.503 122.977 120.400 0.124 0.000 2.558 122 D HA 0.313 4.951 4.640 -0.002 0.000 0.221 122 D C -1.346 175.016 176.300 0.105 0.000 1.143 122 D CA -0.095 53.968 54.000 0.104 0.000 1.010 122 D CB -0.269 40.582 40.800 0.086 0.000 1.068 122 D HN 0.466 nan 8.370 nan 0.000 0.511 123 A N 3.343 126.225 122.820 0.104 0.000 2.612 123 A HA 0.535 4.854 4.320 -0.002 0.000 0.293 123 A C -2.332 175.290 177.584 0.064 0.000 1.075 123 A CA -0.947 51.129 52.037 0.065 0.000 0.680 123 A CB 1.589 20.610 19.000 0.034 0.000 1.279 123 A HN 0.156 nan 8.150 nan 0.000 0.411 124 P HA -0.028 nan 4.420 nan 0.000 0.230 124 P C 0.143 177.329 177.300 -0.190 0.000 1.158 124 P CA 0.943 64.043 63.100 0.001 0.000 0.769 124 P CB 0.058 31.752 31.700 -0.010 0.000 0.807 125 R N -2.251 118.021 120.500 -0.380 0.000 2.712 125 R HA 0.437 4.776 4.340 -0.002 0.000 0.272 125 R C -0.936 175.053 176.300 -0.519 0.000 1.032 125 R CA -1.093 54.544 56.100 -0.772 0.000 0.874 125 R CB 0.829 30.898 30.300 -0.385 0.000 1.256 125 R HN -0.290 nan 8.270 nan 0.000 0.468 126 R N 1.098 121.280 120.500 -0.531 0.000 2.522 126 R HA 0.096 4.435 4.340 -0.002 0.000 0.284 126 R C 0.024 176.248 176.300 -0.127 0.000 1.032 126 R CA 0.693 56.606 56.100 -0.312 0.000 1.049 126 R CB 0.540 30.511 30.300 -0.548 0.000 0.956 126 R HN 0.747 nan 8.270 nan 0.000 0.422 127 T N -0.111 114.451 114.554 0.013 0.000 2.909 127 T HA 0.239 4.587 4.350 -0.002 0.000 0.286 127 T C -1.451 173.269 174.700 0.035 0.000 1.002 127 T CA -1.888 60.217 62.100 0.007 0.000 1.074 127 T CB 1.683 70.553 68.868 0.004 0.000 0.984 127 T HN 0.361 nan 8.240 nan 0.000 0.495 128 P HA -0.049 nan 4.420 nan 0.000 0.221 128 P C 1.711 179.004 177.300 -0.011 0.000 1.150 128 P CA 0.400 63.501 63.100 0.002 0.000 0.800 128 P CB 0.131 31.826 31.700 -0.010 0.000 0.787 129 L N -0.053 121.156 121.223 -0.024 0.000 1.994 129 L HA -0.125 4.213 4.340 -0.002 0.000 0.208 129 L C 2.240 179.061 176.870 -0.081 0.000 1.071 129 L CA 2.188 57.000 54.840 -0.048 0.000 0.745 129 L CB -1.138 40.890 42.059 -0.051 0.000 0.892 129 L HN -0.059 nan 8.230 nan 0.000 0.431 130 T N -0.017 114.480 114.554 -0.094 0.000 2.821 130 T HA -0.058 4.290 4.350 -0.002 0.000 0.267 130 T C 1.878 176.414 174.700 -0.274 0.000 1.046 130 T CA 1.053 63.018 62.100 -0.225 0.000 1.139 130 T CB -0.300 68.402 68.868 -0.277 0.000 0.871 130 T HN 0.554 nan 8.240 nan 0.000 0.454 131 A N 1.957 124.746 122.820 -0.051 0.000 1.877 131 A HA -0.104 4.214 4.320 -0.002 0.000 0.216 131 A C 2.389 179.927 177.584 -0.077 0.000 1.186 131 A CA 1.339 53.386 52.037 0.016 0.000 0.620 131 A CB -0.453 18.624 19.000 0.129 0.000 0.822 131 A HN 0.389 nan 8.150 nan 0.000 0.443 132 R N -0.907 119.558 120.500 -0.058 0.000 2.075 132 R HA -0.006 4.333 4.340 -0.002 0.000 0.232 132 R C 2.255 178.502 176.300 -0.089 0.000 1.126 132 R CA 1.287 57.356 56.100 -0.052 0.000 0.963 132 R CB -0.529 29.752 30.300 -0.032 0.000 0.858 132 R HN 0.603 nan 8.270 nan 0.000 0.435 133 L N 1.051 122.198 121.223 -0.125 0.000 2.017 133 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 133 L C 2.059 178.821 176.870 -0.180 0.000 1.073 133 L CA 1.484 56.249 54.840 -0.126 0.000 0.745 133 L CB -0.191 41.791 42.059 -0.129 0.000 0.894 133 L HN 0.175 nan 8.230 nan 0.000 0.432 134 L N -0.372 120.633 121.223 -0.364 0.000 2.046 134 L HA -0.244 4.095 4.340 -0.002 0.000 0.208 134 L C 2.891 179.520 176.870 -0.402 0.000 1.077 134 L CA 1.596 56.070 54.840 -0.609 0.000 0.747 134 L CB -0.678 40.572 42.059 -1.349 0.000 0.896 134 L HN 0.354 nan 8.230 nan 0.000 0.432 135 R N 0.377 120.741 120.500 -0.227 0.000 2.083 135 R HA -0.201 4.138 4.340 -0.002 0.000 0.237 135 R C 1.704 178.034 176.300 0.051 0.000 1.137 135 R CA 2.121 58.251 56.100 0.049 0.000 0.951 135 R CB -0.235 30.100 30.300 0.060 0.000 0.851 135 R HN 0.341 nan 8.270 nan 0.000 0.434 136 D N -0.383 120.016 120.400 -0.002 0.000 2.310 136 D HA -0.098 4.541 4.640 -0.002 0.000 0.212 136 D C 1.775 178.085 176.300 0.018 0.000 0.965 136 D CA 1.666 55.672 54.000 0.009 0.000 0.879 136 D CB -0.064 40.732 40.800 -0.007 0.000 0.921 136 D HN 0.500 nan 8.370 nan 0.000 0.510 137 T N -3.035 111.532 114.554 0.021 0.000 2.985 137 T HA 0.136 4.485 4.350 -0.002 0.000 0.266 137 T C 1.863 176.595 174.700 0.054 0.000 1.076 137 T CA 1.234 63.354 62.100 0.035 0.000 1.135 137 T CB 0.041 68.946 68.868 0.061 0.000 0.890 137 T HN 0.198 nan 8.240 nan 0.000 0.480 138 G N 1.152 110.011 108.800 0.099 0.000 2.179 138 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.260 138 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.260 138 G C 0.016 174.995 174.900 0.132 0.000 0.977 138 G CA 0.206 45.368 45.100 0.104 0.000 0.641 138 G HN 0.651 nan 8.290 nan 0.000 0.533 139 L N 0.442 121.772 121.223 0.180 0.000 2.473 139 L HA 0.311 4.650 4.340 -0.002 0.000 0.268 139 L C 0.933 177.982 176.870 0.298 0.000 1.215 139 L CA -0.510 54.453 54.840 0.204 0.000 0.823 139 L CB 0.430 42.630 42.059 0.234 0.000 1.099 139 L HN 0.256 nan 8.230 nan 0.000 0.483 140 N N 1.376 120.208 118.700 0.219 0.000 2.411 140 N HA 0.239 4.978 4.740 -0.002 0.000 0.259 140 N C -1.189 174.520 175.510 0.331 0.000 1.103 140 N CA -0.132 53.038 53.050 0.199 0.000 0.954 140 N CB 0.255 38.842 38.487 0.167 0.000 1.085 140 N HN 0.374 nan 8.380 nan 0.000 0.485 141 Y N -0.307 120.120 120.300 0.211 0.000 2.644 141 Y HA 0.724 5.272 4.550 -0.002 0.000 0.338 141 Y C -1.160 174.800 175.900 0.100 0.000 1.119 141 Y CA -1.110 57.055 58.100 0.108 0.000 1.060 141 Y CB 1.046 39.516 38.460 0.016 0.000 1.294 141 Y HN 0.184 nan 8.280 nan 0.000 0.472 142 T N 1.403 115.993 114.554 0.060 0.000 2.881 142 T HA 0.236 4.584 4.350 -0.002 0.000 0.291 142 T C -1.886 172.832 174.700 0.031 0.000 0.990 142 T CA -0.570 61.502 62.100 -0.047 0.000 0.976 142 T CB 0.351 68.992 68.868 -0.378 0.000 0.970 142 T HN 0.841 nan 8.240 nan 0.000 0.438 143 H N 4.454 123.547 119.070 0.040 0.000 2.581 143 H HA 0.654 5.208 4.556 -0.003 0.000 0.308 143 H C -0.790 174.518 175.328 -0.034 0.000 1.040 143 H CA -0.772 55.273 56.048 -0.005 0.000 1.231 143 H CB 0.454 30.264 29.762 0.080 0.000 1.396 143 H HN 0.398 nan 8.280 nan 0.000 0.467 144 L N 3.846 125.150 121.223 0.134 0.000 2.271 144 L HA 0.480 4.818 4.340 -0.002 0.000 0.265 144 L C -0.814 176.120 176.870 0.106 0.000 1.013 144 L CA -1.199 53.647 54.840 0.010 0.000 0.820 144 L CB 2.061 44.070 42.059 -0.082 0.000 1.352 144 L HN 0.791 nan 8.230 nan 0.000 0.443 145 H N -1.370 117.699 119.070 -0.002 0.000 3.079 145 H HA 0.767 5.323 4.556 -0.001 0.000 0.356 145 H C -1.724 173.616 175.328 0.020 0.000 1.221 145 H CA -0.990 55.064 56.048 0.010 0.000 1.185 145 H CB 1.792 31.538 29.762 -0.027 0.000 1.882 145 H HN 0.410 nan 8.280 nan 0.000 0.543 146 V N 1.812 121.788 119.914 0.102 0.000 2.823 146 V HA 0.283 4.402 4.120 -0.002 0.000 0.296 146 V C -1.131 175.015 176.094 0.087 0.000 1.250 146 V CA -0.497 61.840 62.300 0.061 0.000 0.939 146 V CB 1.748 33.577 31.823 0.009 0.000 1.062 146 V HN 1.067 nan 8.190 nan 0.000 0.433 147 E N 3.632 123.883 120.200 0.085 0.000 2.283 147 E HA 0.497 4.846 4.350 -0.002 0.000 0.278 147 E C -0.300 176.317 176.600 0.030 0.000 1.027 147 E CA -0.388 56.047 56.400 0.059 0.000 0.843 147 E CB 1.343 31.078 29.700 0.058 0.000 1.062 147 E HN 0.791 nan 8.360 nan 0.000 0.401 148 T N 6.253 120.815 114.554 0.014 0.000 2.901 148 T HA 0.174 4.523 4.350 -0.002 0.000 0.301 148 T C -2.037 172.661 174.700 -0.004 0.000 1.012 148 T CA -1.053 61.044 62.100 -0.005 0.000 1.135 148 T CB 0.689 69.539 68.868 -0.031 0.000 0.936 148 T HN 0.485 nan 8.240 nan 0.000 0.539 149 P HA 0.056 nan 4.420 nan 0.000 0.271 149 P C 1.128 178.424 177.300 -0.006 0.000 1.233 149 P CA -0.584 62.514 63.100 -0.003 0.000 0.789 149 P CB 0.689 32.386 31.700 -0.004 0.000 0.951 150 R N 1.876 122.374 120.500 -0.003 0.000 2.165 150 R HA -0.240 4.099 4.340 -0.002 0.000 0.254 150 R C 0.650 176.945 176.300 -0.008 0.000 1.153 150 R CA 1.649 57.746 56.100 -0.004 0.000 0.971 150 R CB -2.130 28.169 30.300 -0.002 0.000 0.878 150 R HN 0.585 nan 8.270 nan 0.000 0.449 151 N N 0.564 119.259 118.700 -0.009 0.000 2.543 151 N HA 0.083 4.822 4.740 -0.002 0.000 0.289 151 N C -0.844 174.655 175.510 -0.019 0.000 1.223 151 N CA 0.383 53.426 53.050 -0.012 0.000 1.080 151 N CB -0.199 38.282 38.487 -0.009 0.000 1.450 151 N HN 0.434 nan 8.380 nan 0.000 0.501 164 P HA 0.285 nan 4.420 nan 0.000 0.282 164 P C -1.176 176.086 177.300 -0.064 0.000 1.273 164 P CA -0.198 62.878 63.100 -0.040 0.000 0.809 164 P CB 0.213 31.881 31.700 -0.052 0.000 1.246 165 R N -1.152 119.300 120.500 -0.081 0.000 2.494 165 R HA 0.509 4.848 4.340 -0.002 0.000 0.305 165 R C 0.495 176.730 176.300 -0.108 0.000 0.959 165 R CA -0.044 55.996 56.100 -0.101 0.000 0.864 165 R CB 1.384 31.622 30.300 -0.103 0.000 1.159 165 R HN 0.793 nan 8.270 nan 0.000 0.446 166 G N 1.428 110.167 108.800 -0.102 0.000 2.176 166 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.253 166 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.253 166 G C 0.920 175.756 174.900 -0.106 0.000 0.979 166 G CA 0.641 45.691 45.100 -0.082 0.000 0.641 166 G HN 0.600 nan 8.290 nan 0.000 0.530 167 T N 1.138 115.618 114.554 -0.125 0.000 2.607 167 T HA -0.128 4.221 4.350 -0.002 0.000 0.267 167 T C 2.494 177.186 174.700 -0.012 0.000 1.049 167 T CA 1.815 63.842 62.100 -0.121 0.000 1.162 167 T CB -0.244 68.583 68.868 -0.069 0.000 0.863 167 T HN 0.408 nan 8.240 nan 0.000 0.424 168 M N 0.533 120.136 119.600 0.004 0.000 2.279 168 M HA -0.117 4.361 4.480 -0.002 0.000 0.264 168 M C 2.442 178.776 176.300 0.057 0.000 1.062 168 M CA 1.380 56.699 55.300 0.031 0.000 1.099 168 M CB -0.388 32.220 32.600 0.013 0.000 1.394 168 M HN 0.197 nan 8.290 nan 0.000 0.426 169 Q N -0.040 119.788 119.800 0.047 0.000 2.083 169 Q HA -0.031 4.308 4.340 -0.002 0.000 0.198 169 Q C 1.961 178.041 176.000 0.134 0.000 0.969 169 Q CA 1.305 57.152 55.803 0.074 0.000 0.838 169 Q CB -0.170 28.601 28.738 0.055 0.000 0.900 169 Q HN 0.420 nan 8.270 nan 0.000 0.436 170 R N 0.142 120.720 120.500 0.129 0.000 2.092 170 R HA -0.034 4.305 4.340 -0.002 0.000 0.231 170 R C 1.838 178.381 176.300 0.404 0.000 1.119 170 R CA 1.379 57.639 56.100 0.267 0.000 0.970 170 R CB -0.340 29.969 30.300 0.015 0.000 0.864 170 R HN 0.404 nan 8.270 nan 0.000 0.440 171 N N 0.612 119.520 118.700 0.346 0.000 2.166 171 N HA -0.159 4.580 4.740 -0.002 0.000 0.186 171 N C 1.730 177.454 175.510 0.357 0.000 1.019 171 N CA 0.514 53.818 53.050 0.424 0.000 0.856 171 N CB -0.036 38.606 38.487 0.259 0.000 0.993 171 N HN 0.033 nan 8.380 nan 0.000 0.426 172 L N 1.278 122.640 121.223 0.232 0.000 2.046 172 L HA -0.062 4.276 4.340 -0.002 0.000 0.208 172 L C 2.163 179.209 176.870 0.294 0.000 1.077 172 L CA 1.345 56.305 54.840 0.201 0.000 0.747 172 L CB -0.590 41.536 42.059 0.113 0.000 0.896 172 L HN 0.065 nan 8.230 nan 0.000 0.432 173 A N -0.661 122.342 122.820 0.306 0.000 1.902 173 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 173 A C 2.260 180.106 177.584 0.437 0.000 1.181 173 A CA 1.852 54.093 52.037 0.341 0.000 0.623 173 A CB -0.836 18.342 19.000 0.298 0.000 0.818 173 A HN 0.488 nan 8.150 nan 0.000 0.443 174 L N -1.147 120.347 121.223 0.451 0.000 2.046 174 L HA -0.180 4.158 4.340 -0.002 0.000 0.208 174 L C 2.807 179.890 176.870 0.355 0.000 1.077 174 L CA 1.821 56.886 54.840 0.375 0.000 0.747 174 L CB -0.401 41.841 42.059 0.305 0.000 0.896 174 L HN 0.457 nan 8.230 nan 0.000 0.432 175 R N -0.683 120.102 120.500 0.474 0.000 2.096 175 R HA -0.245 4.093 4.340 -0.002 0.000 0.235 175 R C 2.252 178.725 176.300 0.289 0.000 1.127 175 R CA 1.782 58.116 56.100 0.391 0.000 0.968 175 R CB -0.443 30.057 30.300 0.333 0.000 0.861 175 R HN 0.408 nan 8.270 nan 0.000 0.440 176 W N 1.051 122.447 121.300 0.161 0.000 2.358 176 W HA -0.170 4.488 4.660 -0.002 0.000 0.303 176 W C 1.503 178.104 176.519 0.138 0.000 1.208 176 W CA 1.420 58.840 57.345 0.125 0.000 1.274 176 W CB -0.233 29.305 29.460 0.130 0.000 1.138 176 W HN 0.057 nan 8.180 nan 0.000 0.515 177 L N 0.363 121.843 121.223 0.429 0.000 2.042 177 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 177 L C 2.603 179.545 176.870 0.119 0.000 1.076 177 L CA 1.719 56.745 54.840 0.310 0.000 0.749 177 L CB -0.803 41.437 42.059 0.301 0.000 0.893 177 L HN -0.080 nan 8.230 nan 0.000 0.432 178 R N -0.338 120.213 120.500 0.085 0.000 2.148 178 R HA -0.120 4.219 4.340 -0.002 0.000 0.227 178 R C 1.986 178.261 176.300 -0.042 0.000 1.103 178 R CA 0.918 57.040 56.100 0.037 0.000 0.983 178 R CB -0.078 30.254 30.300 0.055 0.000 0.874 178 R HN 0.420 nan 8.270 nan 0.000 0.451 179 E N -0.959 119.166 120.200 -0.124 0.000 2.385 179 E HA -0.021 4.328 4.350 -0.002 0.000 0.194 179 E C 1.100 177.478 176.600 -0.370 0.000 1.013 179 E CA 0.863 57.142 56.400 -0.201 0.000 0.866 179 E CB 0.483 30.076 29.700 -0.180 0.000 0.832 179 E HN 0.234 nan 8.360 nan 0.000 0.500 180 T N -0.038 114.169 114.554 -0.578 0.000 3.010 180 T HA 0.092 4.441 4.350 -0.002 0.000 0.252 180 T C 0.074 174.294 174.700 -0.800 0.000 1.047 180 T CA 0.480 62.051 62.100 -0.880 0.000 1.140 180 T CB 0.143 68.057 68.868 -1.590 0.000 0.885 180 T HN -0.073 nan 8.240 nan 0.000 0.464 181 F N 2.890 122.690 119.950 -0.250 0.000 2.444 181 F HA 0.422 4.948 4.527 -0.003 0.000 0.342 181 F C -2.279 173.460 175.800 -0.102 0.000 1.121 181 F CA -3.003 54.910 58.000 -0.144 0.000 0.997 181 F CB 1.077 40.007 39.000 -0.116 0.000 1.130 181 F HN -0.155 nan 8.300 nan 0.000 0.454 182 P HA 0.051 nan 4.420 nan 0.000 0.269 182 P C 0.754 178.084 177.300 0.050 0.000 1.209 182 P CA -0.256 62.864 63.100 0.034 0.000 0.776 182 P CB 1.196 32.906 31.700 0.016 0.000 0.876 183 R N 2.975 123.491 120.500 0.026 0.000 2.136 183 R HA -0.196 4.143 4.340 -0.002 0.000 0.242 183 R C 0.808 177.120 176.300 0.020 0.000 1.131 183 R CA 1.824 57.936 56.100 0.019 0.000 0.937 183 R CB -0.337 29.968 30.300 0.009 0.000 0.863 183 R HN 0.506 nan 8.270 nan 0.000 0.435 184 N N 1.384 120.095 118.700 0.019 0.000 2.466 184 N HA -0.005 4.733 4.740 -0.002 0.000 0.251 184 N C -0.471 175.055 175.510 0.027 0.000 1.164 184 N CA 0.325 53.386 53.050 0.018 0.000 0.888 184 N CB 0.686 39.181 38.487 0.013 0.000 1.177 184 N HN 0.277 nan 8.380 nan 0.000 0.498 185 S N -0.235 115.490 115.700 0.042 0.000 2.573 185 S HA 0.045 4.514 4.470 -0.002 0.000 0.277 185 S C 1.407 176.033 174.600 0.043 0.000 1.346 185 S CA -0.305 57.932 58.200 0.062 0.000 1.034 185 S CB 1.082 64.355 63.200 0.123 0.000 0.879 185 S HN 0.322 nan 8.310 nan 0.000 0.528 186 S N 0.299 116.027 115.700 0.047 0.000 2.511 186 S HA 0.122 4.591 4.470 -0.002 0.000 0.214 186 S C 0.617 175.238 174.600 0.035 0.000 0.997 186 S CA -0.329 57.891 58.200 0.034 0.000 0.908 186 S CB -0.418 62.800 63.200 0.029 0.000 0.803 186 S HN 0.842 nan 8.310 nan 0.000 0.504 187 Q N 4.084 123.917 119.800 0.055 0.000 2.300 187 Q HA 0.225 4.564 4.340 -0.002 0.000 0.262 187 Q C -2.261 173.747 176.000 0.014 0.000 1.109 187 Q CA -2.178 53.657 55.803 0.055 0.000 0.905 187 Q CB 0.445 29.252 28.738 0.116 0.000 1.280 187 Q HN 0.301 nan 8.270 nan 0.000 0.426 188 P HA 0.048 nan 4.420 nan 0.000 0.264 188 P C -0.526 176.773 177.300 -0.001 0.000 1.193 188 P CA 0.163 63.265 63.100 0.003 0.000 0.763 188 P CB 0.940 32.646 31.700 0.010 0.000 0.810 189 G N 0.864 109.663 108.800 -0.001 0.000 2.690 189 G HA2 0.571 4.529 3.960 -0.002 0.000 0.293 189 G HA3 0.571 4.529 3.960 -0.002 0.000 0.293 189 G C -1.810 173.136 174.900 0.077 0.000 1.399 189 G CA -0.543 44.588 45.100 0.051 0.000 0.890 189 G HN 0.400 nan 8.290 nan 0.000 0.485 190 V N 0.004 120.002 119.914 0.139 0.000 2.841 190 V HA 0.617 4.736 4.120 -0.002 0.000 0.310 190 V C -0.524 175.678 176.094 0.181 0.000 1.090 190 V CA -0.731 61.647 62.300 0.131 0.000 0.930 190 V CB 1.999 33.886 31.823 0.107 0.000 1.014 190 V HN 0.657 nan 8.190 nan 0.000 0.425 191 V N 4.239 124.233 119.914 0.134 0.000 2.459 191 V HA 0.510 4.629 4.120 -0.002 0.000 0.295 191 V C -1.112 174.996 176.094 0.023 0.000 1.029 191 V CA -0.634 61.694 62.300 0.047 0.000 0.874 191 V CB 1.592 33.377 31.823 -0.065 0.000 0.985 191 V HN 0.827 nan 8.190 nan 0.000 0.438 192 Y N 4.369 124.536 120.300 -0.222 0.000 2.373 192 Y HA 0.613 5.161 4.550 -0.002 0.000 0.336 192 Y C -1.141 174.575 175.900 -0.306 0.000 0.979 192 Y CA -1.054 56.936 58.100 -0.184 0.000 1.080 192 Y CB 1.718 40.195 38.460 0.029 0.000 1.190 192 Y HN 0.565 nan 8.280 nan 0.000 0.446 193 F N 5.495 125.197 119.950 -0.413 0.000 2.335 193 F HA 0.577 5.103 4.527 -0.003 0.000 0.365 193 F C 0.221 175.652 175.800 -0.614 0.000 1.122 193 F CA -0.505 57.289 58.000 -0.344 0.000 1.151 193 F CB 0.999 39.906 39.000 -0.156 0.000 1.282 193 F HN 0.557 nan 8.300 nan 0.000 0.513 194 A N 3.347 125.973 122.820 -0.324 0.000 2.277 194 A HA 0.492 4.810 4.320 -0.002 0.000 0.318 194 A C -0.429 177.238 177.584 0.139 0.000 1.339 194 A CA -0.866 51.064 52.037 -0.179 0.000 0.875 194 A CB 0.157 18.927 19.000 -0.383 0.000 1.158 194 A HN 0.498 nan 8.150 nan 0.000 0.514 195 D N 1.639 122.167 120.400 0.214 0.000 2.368 195 D HA 0.108 4.746 4.640 -0.002 0.000 0.240 195 D C 0.765 177.225 176.300 0.267 0.000 1.169 195 D CA 0.227 54.342 54.000 0.191 0.000 0.906 195 D CB 0.914 41.783 40.800 0.115 0.000 1.187 195 D HN 0.674 nan 8.370 nan 0.000 0.435 196 D N -0.352 120.176 120.400 0.215 0.000 2.371 196 D HA -0.147 4.492 4.640 -0.002 0.000 0.221 196 D C 0.580 176.990 176.300 0.183 0.000 0.986 196 D CA 0.471 54.609 54.000 0.230 0.000 0.899 196 D CB -0.035 40.872 40.800 0.178 0.000 0.902 196 D HN 0.370 nan 8.370 nan 0.000 0.530 197 D N -0.871 119.602 120.400 0.122 0.000 2.407 197 D HA 0.000 4.639 4.640 -0.002 0.000 0.208 197 D C 0.023 176.324 176.300 0.003 0.000 1.083 197 D CA -0.437 53.596 54.000 0.055 0.000 0.844 197 D CB -0.952 39.858 40.800 0.016 0.000 0.967 197 D HN 0.125 nan 8.370 nan 0.000 0.506 198 N N -0.105 118.582 118.700 -0.021 0.000 2.399 198 N HA 0.230 4.969 4.740 -0.002 0.000 0.250 198 N C -0.577 174.764 175.510 -0.282 0.000 1.272 198 N CA 0.268 53.194 53.050 -0.207 0.000 0.928 198 N CB 0.652 38.910 38.487 -0.382 0.000 1.158 198 N HN -0.140 nan 8.380 nan 0.000 0.463 199 T N 1.362 115.759 114.554 -0.261 0.000 2.779 199 T HA 0.354 4.702 4.350 -0.002 0.000 0.280 199 T C -1.222 173.421 174.700 -0.095 0.000 0.987 199 T CA -0.318 61.743 62.100 -0.065 0.000 0.966 199 T CB 0.158 69.076 68.868 0.084 0.000 0.933 199 T HN 0.244 nan 8.240 nan 0.000 0.442 200 Y N 1.366 121.862 120.300 0.326 0.000 2.376 200 Y HA 0.502 5.050 4.550 -0.003 0.000 0.340 200 Y C 0.879 176.943 175.900 0.274 0.000 0.965 200 Y CA -1.169 57.092 58.100 0.268 0.000 1.078 200 Y CB 1.399 40.006 38.460 0.245 0.000 1.193 200 Y HN 0.655 nan 8.280 nan 0.000 0.452 201 S N 2.203 118.105 115.700 0.337 0.000 2.632 201 S HA 0.358 4.827 4.470 -0.002 0.000 0.271 201 S C 0.736 175.431 174.600 0.158 0.000 1.260 201 S CA -0.742 57.607 58.200 0.249 0.000 1.010 201 S CB 0.824 64.145 63.200 0.202 0.000 0.965 201 S HN 0.789 nan 8.310 nan 0.000 0.534 202 L N 0.511 121.822 121.223 0.147 0.000 2.141 202 L HA -0.025 4.313 4.340 -0.002 0.000 0.209 202 L C 2.845 179.762 176.870 0.077 0.000 1.094 202 L CA 1.466 56.414 54.840 0.179 0.000 0.763 202 L CB -0.583 41.502 42.059 0.043 0.000 0.908 202 L HN 0.902 nan 8.230 nan 0.000 0.437 203 E N 0.716 120.900 120.200 -0.028 0.000 2.153 203 E HA -0.265 4.084 4.350 -0.002 0.000 0.194 203 E C 2.218 178.673 176.600 -0.241 0.000 0.988 203 E CA 0.817 57.154 56.400 -0.105 0.000 0.811 203 E CB 0.043 29.680 29.700 -0.106 0.000 0.746 203 E HN 0.315 nan 8.360 nan 0.000 0.466 204 L N 0.134 121.130 121.223 -0.378 0.000 2.012 204 L HA -0.180 4.158 4.340 -0.002 0.000 0.210 204 L C 1.872 178.264 176.870 -0.796 0.000 1.073 204 L CA 1.788 56.184 54.840 -0.741 0.000 0.748 204 L CB -0.496 41.025 42.059 -0.895 0.000 0.891 204 L HN 0.165 nan 8.230 nan 0.000 0.431 205 F N -0.092 119.662 119.950 -0.328 0.000 2.234 205 F HA -0.125 4.400 4.527 -0.003 0.000 0.299 205 F C 2.387 178.051 175.800 -0.227 0.000 1.087 205 F CA 1.296 59.121 58.000 -0.290 0.000 1.340 205 F CB -0.494 38.386 39.000 -0.200 0.000 1.031 205 F HN 0.161 nan 8.300 nan 0.000 0.500 206 E N 0.129 120.304 120.200 -0.043 0.000 2.106 206 E HA -0.171 4.178 4.350 -0.002 0.000 0.192 206 E C 2.053 178.589 176.600 -0.106 0.000 0.984 206 E CA 1.044 57.411 56.400 -0.055 0.000 0.806 206 E CB -0.179 29.491 29.700 -0.051 0.000 0.750 206 E HN 0.389 nan 8.360 nan 0.000 0.458 207 E N 0.683 120.762 120.200 -0.202 0.000 2.072 207 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 207 E C 2.217 178.714 176.600 -0.171 0.000 0.985 207 E CA 1.193 57.467 56.400 -0.210 0.000 0.801 207 E CB -0.152 29.348 29.700 -0.333 0.000 0.750 207 E HN 0.450 nan 8.360 nan 0.000 0.452 208 M N -0.845 118.598 119.600 -0.262 0.000 2.558 208 M HA 0.138 4.616 4.480 -0.002 0.000 0.255 208 M C 2.031 178.328 176.300 -0.004 0.000 1.113 208 M CA 0.866 56.107 55.300 -0.099 0.000 1.097 208 M CB 0.034 32.517 32.600 -0.195 0.000 1.426 208 M HN -0.182 nan 8.290 nan 0.000 0.488 209 R N 1.439 121.924 120.500 -0.025 0.000 2.120 209 R HA -0.083 4.256 4.340 -0.002 0.000 0.234 209 R C 1.811 178.123 176.300 0.020 0.000 1.123 209 R CA 1.809 57.913 56.100 0.007 0.000 0.975 209 R CB -0.090 30.209 30.300 -0.001 0.000 0.866 209 R HN 0.667 nan 8.270 nan 0.000 0.446 210 S N -0.766 114.945 115.700 0.019 0.000 2.631 210 S HA 0.040 4.509 4.470 -0.002 0.000 0.217 210 S C 0.284 174.912 174.600 0.047 0.000 0.958 210 S CA -0.311 57.905 58.200 0.026 0.000 0.920 210 S CB 0.176 63.386 63.200 0.017 0.000 0.776 210 S HN 0.032 nan 8.310 nan 0.000 0.517 211 T N 3.047 117.643 114.554 0.070 0.000 2.800 211 T HA 0.054 4.403 4.350 -0.002 0.000 0.283 211 T C 1.017 175.760 174.700 0.072 0.000 0.999 211 T CA 0.259 62.416 62.100 0.095 0.000 1.176 211 T CB 0.720 69.671 68.868 0.138 0.000 0.973 211 T HN 0.533 nan 8.240 nan 0.000 0.519 212 R N 2.718 123.257 120.500 0.066 0.000 2.105 212 R HA 0.171 4.509 4.340 -0.002 0.000 0.214 212 R C 1.952 178.282 176.300 0.051 0.000 1.091 212 R CA 0.696 56.826 56.100 0.049 0.000 1.007 212 R CB 0.282 30.606 30.300 0.040 0.000 0.912 212 R HN 0.552 nan 8.270 nan 0.000 0.450 213 R N -1.502 119.034 120.500 0.061 0.000 3.255 213 R HA 0.383 4.722 4.340 -0.002 0.000 0.151 213 R C -0.648 175.698 176.300 0.078 0.000 1.600 213 R CA -0.035 56.099 56.100 0.056 0.000 1.255 213 R CB 0.917 31.245 30.300 0.046 0.000 1.317 213 R HN -0.106 nan 8.270 nan 0.000 0.467 214 V N 1.831 121.798 119.914 0.089 0.000 2.733 214 V HA 0.348 4.467 4.120 -0.002 0.000 0.306 214 V C -0.925 175.250 176.094 0.136 0.000 1.084 214 V CA -0.827 61.543 62.300 0.117 0.000 0.905 214 V CB 1.914 33.775 31.823 0.064 0.000 1.010 214 V HN 0.547 nan 8.190 nan 0.000 0.424 215 S N 3.546 119.355 115.700 0.180 0.000 2.578 215 S HA 0.958 5.426 4.470 -0.002 0.000 0.301 215 S C -0.556 174.074 174.600 0.051 0.000 1.091 215 S CA -0.685 57.635 58.200 0.200 0.000 1.032 215 S CB 2.075 65.489 63.200 0.356 0.000 1.064 215 S HN 1.405 nan 8.310 nan 0.000 0.508 216 V N -1.629 118.314 119.914 0.048 0.000 3.114 216 V HA 1.013 5.131 4.120 -0.002 0.000 0.308 216 V C -1.535 174.583 176.094 0.040 0.000 1.168 216 V CA -1.079 61.104 62.300 -0.194 0.000 1.015 216 V CB 0.847 32.714 31.823 0.073 0.000 1.050 216 V HN 1.319 nan 8.190 nan 0.000 0.433 217 W N 0.288 121.680 121.300 0.154 0.000 2.989 217 W HA 0.897 5.556 4.660 -0.003 0.000 0.344 217 W C -3.431 173.128 176.519 0.067 0.000 1.233 217 W CA -2.046 55.334 57.345 0.058 0.000 1.187 217 W CB 0.232 29.675 29.460 -0.028 0.000 1.443 217 W HN 0.471 nan 8.180 nan 0.000 0.573 218 P HA 0.287 nan 4.420 nan 0.000 0.272 218 P C -0.860 176.526 177.300 0.144 0.000 1.223 218 P CA -0.033 63.158 63.100 0.151 0.000 0.784 218 P CB 0.999 32.698 31.700 -0.001 0.000 0.923 219 V N 1.814 121.789 119.914 0.101 0.000 2.577 219 V HA 0.606 4.725 4.120 -0.002 0.000 0.303 219 V C 0.117 176.194 176.094 -0.028 0.000 1.042 219 V CA -0.896 61.427 62.300 0.038 0.000 0.872 219 V CB 1.619 33.508 31.823 0.110 0.000 0.998 219 V HN 0.644 nan 8.190 nan 0.000 0.423 220 A N 3.591 126.268 122.820 -0.238 0.000 2.322 220 A HA 0.807 5.125 4.320 -0.002 0.000 0.269 220 A C -0.081 177.358 177.584 -0.242 0.000 1.094 220 A CA -0.206 51.583 52.037 -0.414 0.000 0.807 220 A CB -0.227 18.215 19.000 -0.930 0.000 1.047 220 A HN 1.239 nan 8.150 nan 0.000 0.487 221 F N -1.179 118.883 119.950 0.186 0.000 3.039 221 F HA -0.144 4.381 4.527 -0.002 0.000 0.287 221 F C 0.287 176.102 175.800 0.025 0.000 0.956 221 F CA 0.516 58.599 58.000 0.140 0.000 0.971 221 F CB -2.694 36.433 39.000 0.212 0.000 0.943 221 F HN 0.834 nan 8.300 nan 0.000 0.766 222 V N -3.677 116.286 119.914 0.083 0.000 3.078 222 V HA 0.967 5.086 4.120 -0.002 0.000 0.311 222 V C 0.940 177.004 176.094 -0.050 0.000 1.138 222 V CA -0.931 61.312 62.300 -0.095 0.000 1.007 222 V CB 1.619 33.367 31.823 -0.127 0.000 1.045 222 V HN 1.505 nan 8.190 nan 0.000 0.432 223 G N 0.636 109.367 108.800 -0.114 0.000 2.283 223 G HA2 0.112 4.070 3.960 -0.002 0.000 0.280 223 G HA3 0.112 4.070 3.960 -0.002 0.000 0.280 223 G C 1.410 176.304 174.900 -0.011 0.000 1.029 223 G CA 0.935 45.999 45.100 -0.059 0.000 0.840 223 G HN 2.912 nan 8.290 nan 0.000 0.505 224 G N -2.138 106.646 108.800 -0.027 0.000 2.179 224 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.257 224 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.257 224 G C 0.301 175.220 174.900 0.032 0.000 1.010 224 G CA 0.973 46.078 45.100 0.009 0.000 0.736 224 G HN 1.388 nan 8.290 nan 0.000 0.513 225 L N -2.363 118.882 121.223 0.037 0.000 2.283 225 L HA 0.567 4.905 4.340 -0.002 0.000 0.259 225 L C 1.837 178.752 176.870 0.075 0.000 1.027 225 L CA -1.378 53.469 54.840 0.012 0.000 0.828 225 L CB 1.098 43.114 42.059 -0.070 0.000 1.380 225 L HN -0.011 nan 8.230 nan 0.000 0.425 226 R N 0.179 120.698 120.500 0.032 0.000 2.120 226 R HA -0.075 4.264 4.340 -0.002 0.000 0.234 226 R C -0.954 175.421 176.300 0.124 0.000 1.123 226 R CA 1.371 57.567 56.100 0.160 0.000 0.975 226 R CB -0.028 30.363 30.300 0.152 0.000 0.866 226 R HN 0.559 nan 8.270 nan 0.000 0.446 227 Y N -3.206 117.093 120.300 -0.002 0.000 2.661 227 Y HA 0.376 4.924 4.550 -0.003 0.000 0.339 227 Y C -1.804 174.096 175.900 -0.000 0.000 1.186 227 Y CA -1.487 56.579 58.100 -0.056 0.000 1.137 227 Y CB 0.779 39.169 38.460 -0.117 0.000 1.354 227 Y HN -0.234 nan 8.280 nan 0.000 0.469 228 E N 1.539 121.848 120.200 0.183 0.000 2.212 228 E HA 0.873 5.221 4.350 -0.002 0.000 0.270 228 E C -1.223 175.556 176.600 0.298 0.000 0.956 228 E CA -1.352 55.140 56.400 0.153 0.000 0.825 228 E CB 2.236 32.000 29.700 0.107 0.000 1.167 228 E HN 0.894 nan 8.360 nan 0.000 0.400 229 A N 3.037 126.025 122.820 0.279 0.000 2.517 229 A HA 0.550 4.869 4.320 -0.002 0.000 0.297 229 A C -2.788 174.941 177.584 0.242 0.000 1.050 229 A CA -1.488 50.711 52.037 0.270 0.000 0.694 229 A CB 1.423 20.603 19.000 0.299 0.000 1.277 229 A HN 0.295 nan 8.150 nan 0.000 0.400 230 P HA 0.253 nan 4.420 nan 0.000 0.271 230 P C -0.530 176.727 177.300 -0.073 0.000 1.218 230 P CA -0.215 62.913 63.100 0.046 0.000 0.780 230 P CB 0.484 32.145 31.700 -0.066 0.000 0.901 231 R N 2.338 122.712 120.500 -0.209 0.000 2.221 231 R HA 0.402 4.741 4.340 -0.002 0.000 0.327 231 R C -1.288 174.901 176.300 -0.185 0.000 1.033 231 R CA -0.399 55.609 56.100 -0.153 0.000 0.887 231 R CB 0.217 30.422 30.300 -0.159 0.000 1.057 231 R HN 0.250 nan 8.270 nan 0.000 0.455 232 V N 5.417 125.265 119.914 -0.111 0.000 2.540 232 V HA 0.206 4.324 4.120 -0.002 0.000 0.302 232 V C -0.203 175.847 176.094 -0.072 0.000 1.035 232 V CA -1.111 61.129 62.300 -0.100 0.000 0.873 232 V CB 1.633 33.416 31.823 -0.066 0.000 0.992 232 V HN 0.930 nan 8.190 nan 0.000 0.428 233 N N 3.342 121.998 118.700 -0.074 0.000 2.366 233 N HA 0.280 5.018 4.740 -0.002 0.000 0.277 233 N C 1.355 176.841 175.510 -0.041 0.000 1.275 233 N CA 0.059 53.075 53.050 -0.056 0.000 0.964 233 N CB 0.406 38.858 38.487 -0.058 0.000 1.167 233 N HN 0.566 nan 8.380 nan 0.000 0.568 234 G N -1.908 106.872 108.800 -0.033 0.000 2.498 234 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.219 234 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.219 234 G C 1.103 175.989 174.900 -0.024 0.000 1.119 234 G CA 0.758 45.843 45.100 -0.025 0.000 0.766 234 G HN 0.792 nan 8.290 nan 0.000 0.552 235 A N -0.456 122.347 122.820 -0.028 0.000 2.169 235 A HA 0.470 4.789 4.320 -0.002 0.000 0.212 235 A C 1.985 179.554 177.584 -0.025 0.000 1.153 235 A CA 1.301 53.323 52.037 -0.025 0.000 0.756 235 A CB -0.285 18.699 19.000 -0.028 0.000 0.813 235 A HN 1.514 nan 8.150 nan 0.000 0.471 236 G N -0.950 107.832 108.800 -0.030 0.000 2.131 236 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.223 236 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.223 236 G C -0.042 174.836 174.900 -0.037 0.000 0.990 236 G CA 0.264 45.347 45.100 -0.028 0.000 0.671 236 G HN 0.361 nan 8.290 nan 0.000 0.521 237 K N 0.185 120.553 120.400 -0.053 0.000 2.123 237 K HA 0.638 4.957 4.320 -0.002 0.000 0.259 237 K C 0.360 176.891 176.600 -0.114 0.000 0.960 237 K CA -0.775 55.469 56.287 -0.070 0.000 0.872 237 K CB 2.286 34.746 32.500 -0.066 0.000 1.079 237 K HN 0.080 nan 8.250 nan 0.000 0.440 238 V N 3.053 122.876 119.914 -0.152 0.000 2.455 238 V HA 0.044 4.163 4.120 -0.002 0.000 0.273 238 V C 1.184 177.099 176.094 -0.299 0.000 1.045 238 V CA -0.169 61.970 62.300 -0.269 0.000 0.976 238 V CB 0.933 32.548 31.823 -0.346 0.000 0.993 238 V HN 0.663 nan 8.190 nan 0.000 0.475 239 V N 2.171 121.892 119.914 -0.322 0.000 3.556 239 V HA 0.551 4.670 4.120 -0.002 0.000 0.287 239 V C 0.599 176.482 176.094 -0.351 0.000 1.422 239 V CA 0.169 62.303 62.300 -0.277 0.000 1.038 239 V CB -0.202 31.513 31.823 -0.180 0.000 0.850 239 V HN 0.834 nan 8.190 nan 0.000 0.437 240 R N -1.681 118.494 120.500 -0.543 0.000 3.340 240 R HA 0.433 4.771 4.340 -0.002 0.000 0.264 240 R C -2.179 173.603 176.300 -0.864 0.000 0.954 240 R CA -0.480 55.269 56.100 -0.586 0.000 0.808 240 R CB 0.782 30.932 30.300 -0.249 0.000 1.619 240 R HN 0.311 nan 8.270 nan 0.000 0.428 241 W N 0.782 122.027 121.300 -0.092 0.000 3.022 241 W HA 0.498 5.157 4.660 -0.002 0.000 0.335 241 W C -0.837 175.653 176.519 -0.047 0.000 1.133 241 W CA -0.605 56.703 57.345 -0.062 0.000 1.219 241 W CB 1.340 30.756 29.460 -0.074 0.000 1.409 241 W HN 0.114 nan 8.180 nan 0.000 0.507 242 K N 2.869 123.385 120.400 0.194 0.000 2.231 242 K HA 0.413 4.732 4.320 -0.002 0.000 0.255 242 K C -0.031 176.627 176.600 0.096 0.000 1.108 242 K CA -0.146 56.204 56.287 0.105 0.000 0.997 242 K CB 0.567 33.117 32.500 0.083 0.000 1.549 242 K HN 0.524 nan 8.250 nan 0.000 0.419 243 T N -2.879 111.725 114.554 0.082 0.000 2.812 243 T HA 0.369 4.717 4.350 -0.002 0.000 0.294 243 T C 0.535 175.263 174.700 0.046 0.000 1.159 243 T CA -0.815 61.322 62.100 0.061 0.000 1.008 243 T CB 1.522 70.433 68.868 0.073 0.000 1.289 243 T HN -0.004 nan 8.240 nan 0.000 0.514 244 V N -0.342 119.610 119.914 0.064 0.000 3.013 244 V HA 0.349 4.468 4.120 -0.002 0.000 0.238 244 V C 0.619 176.773 176.094 0.100 0.000 1.161 244 V CA -0.025 62.316 62.300 0.067 0.000 1.170 244 V CB -0.273 31.587 31.823 0.062 0.000 0.917 244 V HN 0.847 nan 8.190 nan 0.000 0.478 245 F N 2.833 122.780 119.950 -0.004 0.000 2.543 245 F HA 0.267 4.793 4.527 -0.002 0.000 0.375 245 F C 0.701 176.502 175.800 0.001 0.000 1.075 245 F CA -0.790 57.207 58.000 -0.004 0.000 1.225 245 F CB -0.154 38.831 39.000 -0.025 0.000 1.099 245 F HN 0.280 nan 8.300 nan 0.000 0.561 246 D N 7.337 127.279 120.400 -0.764 0.000 3.137 246 D HA -0.189 4.449 4.640 -0.002 0.000 0.196 246 D C -1.950 174.152 176.300 -0.329 0.000 1.270 246 D CA 0.123 53.760 54.000 -0.606 0.000 0.716 246 D CB -0.038 40.212 40.800 -0.916 0.000 0.891 246 D HN 0.398 nan 8.370 nan 0.000 0.396 247 P HA -0.075 nan 4.420 nan 0.000 0.239 247 P C 0.313 177.577 177.300 -0.061 0.000 1.184 247 P CA 0.792 63.871 63.100 -0.034 0.000 0.760 247 P CB 0.141 31.843 31.700 0.003 0.000 0.884 248 H N -1.392 117.613 119.070 -0.109 0.000 2.553 248 H HA 0.114 4.669 4.556 -0.002 0.000 0.265 248 H C 0.765 176.065 175.328 -0.046 0.000 0.964 248 H CA -0.148 55.873 56.048 -0.044 0.000 1.156 248 H CB -0.321 29.436 29.762 -0.009 0.000 1.411 248 H HN 0.172 nan 8.280 nan 0.000 0.558 249 R N 1.085 121.528 120.500 -0.096 0.000 2.570 249 R HA 0.043 4.382 4.340 -0.002 0.000 0.277 249 R C -2.054 174.125 176.300 -0.202 0.000 1.039 249 R CA -1.253 54.680 56.100 -0.277 0.000 1.065 249 R CB -0.064 29.711 30.300 -0.874 0.000 0.964 249 R HN -0.009 nan 8.270 nan 0.000 0.428 250 P HA -0.185 nan 4.420 nan 0.000 0.218 250 P C -0.435 176.579 177.300 -0.476 0.000 1.154 250 P CA 1.488 64.512 63.100 -0.127 0.000 0.872 250 P CB 0.113 31.894 31.700 0.136 0.000 0.790 251 F N -1.928 117.822 119.950 -0.335 0.000 2.676 251 F HA 0.476 5.002 4.527 -0.002 0.000 0.371 251 F C 0.145 175.265 175.800 -1.135 0.000 1.141 251 F CA -1.210 56.352 58.000 -0.730 0.000 1.133 251 F CB 0.401 39.125 39.000 -0.460 0.000 1.376 251 F HN -0.247 nan 8.300 nan 0.000 0.491 252 A N 4.817 126.645 122.820 -1.654 0.000 3.026 252 A HA 0.544 4.862 4.320 -0.002 0.000 0.272 252 A C -0.169 176.923 177.584 -0.819 0.000 1.782 252 A CA 0.137 51.580 52.037 -0.991 0.000 1.451 252 A CB -0.685 17.909 19.000 -0.676 0.000 1.081 252 A HN 0.755 nan 8.150 nan 0.000 0.611 253 I N -0.053 120.182 120.570 -0.559 0.000 2.841 253 I HA 0.320 4.489 4.170 -0.002 0.000 0.298 253 I C -1.105 174.985 176.117 -0.046 0.000 1.304 253 I CA -0.858 60.291 61.300 -0.251 0.000 1.019 253 I CB 2.124 39.970 38.000 -0.256 0.000 1.282 253 I HN 0.428 nan 8.210 nan 0.000 0.432 254 D N 3.880 124.304 120.400 0.040 0.000 2.358 254 D HA 0.131 4.769 4.640 -0.002 0.000 0.244 254 D C 0.983 177.402 176.300 0.199 0.000 1.163 254 D CA -0.218 53.836 54.000 0.090 0.000 0.945 254 D CB 1.357 42.195 40.800 0.063 0.000 1.152 254 D HN 0.570 nan 8.370 nan 0.000 0.451 255 M N 2.850 122.556 119.600 0.176 0.000 2.144 255 M HA -0.127 4.352 4.480 -0.002 0.000 0.260 255 M C 1.479 177.754 176.300 -0.042 0.000 1.067 255 M CA 2.068 57.438 55.300 0.118 0.000 1.095 255 M CB -0.486 32.139 32.600 0.041 0.000 1.365 255 M HN 0.486 nan 8.290 nan 0.000 0.406 256 A N -1.257 121.641 122.820 0.129 0.000 2.238 256 A HA 0.368 4.686 4.320 -0.002 0.000 0.208 256 A C 1.878 179.742 177.584 0.467 0.000 1.177 256 A CA 0.727 52.944 52.037 0.301 0.000 0.804 256 A CB -1.188 18.039 19.000 0.377 0.000 0.823 256 A HN 0.600 nan 8.150 nan 0.000 0.482 257 G N -0.641 108.237 108.800 0.131 0.000 3.189 257 G HA2 0.425 4.383 3.960 -0.002 0.000 0.225 257 G HA3 0.425 4.383 3.960 -0.002 0.000 0.225 257 G C 0.078 174.398 174.900 -0.967 0.000 1.159 257 G CA 0.312 45.233 45.100 -0.297 0.000 0.763 257 G HN 0.626 nan 8.290 nan 0.000 0.549 258 F N -2.107 117.504 119.950 -0.565 0.000 2.686 258 F HA 0.850 5.376 4.527 -0.002 0.000 0.311 258 F C -0.704 175.117 175.800 0.034 0.000 1.128 258 F CA -2.038 55.583 58.000 -0.632 0.000 0.946 258 F CB 1.237 40.099 39.000 -0.230 0.000 1.336 258 F HN 0.107 nan 8.300 nan 0.000 0.457 259 A N 1.237 124.233 122.820 0.293 0.000 2.498 259 A HA 0.854 5.172 4.320 -0.002 0.000 0.298 259 A C -1.997 175.816 177.584 0.382 0.000 1.075 259 A CA -0.913 51.370 52.037 0.410 0.000 0.714 259 A CB 1.838 21.101 19.000 0.438 0.000 1.299 259 A HN 1.004 nan 8.150 nan 0.000 0.407 260 V N 1.485 121.585 119.914 0.311 0.000 2.540 260 V HA 0.331 4.450 4.120 -0.002 0.000 0.302 260 V C 0.186 176.365 176.094 0.142 0.000 1.035 260 V CA -0.862 61.572 62.300 0.223 0.000 0.873 260 V CB 1.746 33.710 31.823 0.234 0.000 0.992 260 V HN 1.003 nan 8.190 nan 0.000 0.428 261 N N 2.050 120.813 118.700 0.104 0.000 2.454 261 N HA 0.061 4.799 4.740 -0.002 0.000 0.260 261 N C 0.982 176.516 175.510 0.040 0.000 1.218 261 N CA -0.376 52.715 53.050 0.069 0.000 0.904 261 N CB 0.807 39.325 38.487 0.051 0.000 1.065 261 N HN 0.709 nan 8.380 nan 0.000 0.462 262 L N 4.392 125.624 121.223 0.015 0.000 2.129 262 L HA -0.171 4.168 4.340 -0.002 0.000 0.212 262 L C 2.325 179.170 176.870 -0.041 0.000 1.087 262 L CA 1.725 56.539 54.840 -0.043 0.000 0.757 262 L CB -0.597 41.378 42.059 -0.140 0.000 0.896 262 L HN 0.694 nan 8.230 nan 0.000 0.434 263 R N -1.051 119.435 120.500 -0.023 0.000 2.103 263 R HA -0.206 4.132 4.340 -0.002 0.000 0.242 263 R C 2.165 178.459 176.300 -0.010 0.000 1.142 263 R CA 1.962 58.054 56.100 -0.014 0.000 0.960 263 R CB -0.303 29.995 30.300 -0.002 0.000 0.858 263 R HN 0.374 nan 8.270 nan 0.000 0.439 264 L N 0.724 121.946 121.223 -0.003 0.000 2.046 264 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 264 L C 2.256 179.111 176.870 -0.024 0.000 1.077 264 L CA 1.270 56.105 54.840 -0.009 0.000 0.747 264 L CB -0.460 41.599 42.059 -0.000 0.000 0.896 264 L HN 0.232 nan 8.230 nan 0.000 0.432 265 I N -0.749 119.810 120.570 -0.018 0.000 2.226 265 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 265 I C 2.389 178.479 176.117 -0.045 0.000 1.100 265 I CA 1.516 62.796 61.300 -0.033 0.000 1.374 265 I CB -0.975 37.023 38.000 -0.003 0.000 1.057 265 I HN 0.248 nan 8.210 nan 0.000 0.413 266 L N -0.320 120.887 121.223 -0.027 0.000 2.109 266 L HA -0.168 4.170 4.340 -0.002 0.000 0.207 266 L C 2.593 179.452 176.870 -0.018 0.000 1.086 266 L CA 0.992 55.824 54.840 -0.014 0.000 0.760 266 L CB -0.613 41.448 42.059 0.002 0.000 0.910 266 L HN 0.260 nan 8.230 nan 0.000 0.437 267 Q N 0.033 119.822 119.800 -0.019 0.000 2.079 267 Q HA -0.065 4.274 4.340 -0.002 0.000 0.200 267 Q C 0.679 176.663 176.000 -0.027 0.000 0.974 267 Q CA 0.881 56.674 55.803 -0.017 0.000 0.840 267 Q CB 0.148 28.879 28.738 -0.012 0.000 0.898 267 Q HN 0.270 nan 8.270 nan 0.000 0.430 268 R N 1.371 121.844 120.500 -0.045 0.000 4.071 268 R HA 0.085 4.424 4.340 -0.002 0.000 0.220 268 R C 1.088 177.330 176.300 -0.097 0.000 1.614 268 R CA 0.084 56.146 56.100 -0.064 0.000 1.505 268 R CB -0.240 30.013 30.300 -0.079 0.000 1.384 268 R HN 0.270 nan 8.270 nan 0.000 0.758 269 S N -0.081 115.581 115.700 -0.063 0.000 2.465 269 S HA -0.151 4.317 4.470 -0.002 0.000 0.241 269 S C 1.177 175.732 174.600 -0.076 0.000 1.000 269 S CA 0.835 58.997 58.200 -0.063 0.000 0.964 269 S CB 0.157 63.354 63.200 -0.005 0.000 0.763 269 S HN 0.279 nan 8.310 nan 0.000 0.512 270 Q N 0.728 120.498 119.800 -0.050 0.000 2.282 270 Q HA 0.469 4.808 4.340 -0.002 0.000 0.206 270 Q C 0.414 176.398 176.000 -0.026 0.000 0.878 270 Q CA 0.419 56.248 55.803 0.043 0.000 0.944 270 Q CB 0.226 29.008 28.738 0.073 0.000 1.100 270 Q HN 0.677 nan 8.270 nan 0.000 0.509 271 A N 1.056 123.745 122.820 -0.218 0.000 2.396 271 A HA 0.467 4.785 4.320 -0.002 0.000 0.279 271 A C -0.976 176.332 177.584 -0.460 0.000 1.165 271 A CA 0.047 51.943 52.037 -0.235 0.000 0.824 271 A CB -0.155 18.716 19.000 -0.216 0.000 1.100 271 A HN 0.100 nan 8.150 nan 0.000 0.516 272 Y N 0.343 120.589 120.300 -0.090 0.000 2.605 272 Y HA 0.536 5.085 4.550 -0.002 0.000 0.343 272 Y C -0.150 175.678 175.900 -0.119 0.000 1.036 272 Y CA -0.945 57.103 58.100 -0.087 0.000 1.065 272 Y CB 1.439 39.912 38.460 0.022 0.000 1.288 272 Y HN 0.624 nan 8.280 nan 0.000 0.481 273 F N 1.611 121.654 119.950 0.156 0.000 2.484 273 F HA 0.198 4.724 4.527 -0.002 0.000 0.360 273 F C 0.643 176.484 175.800 0.069 0.000 1.101 273 F CA -0.132 57.897 58.000 0.050 0.000 1.251 273 F CB 0.543 39.533 39.000 -0.017 0.000 1.132 273 F HN 0.143 nan 8.300 nan 0.000 0.570 274 K N 4.157 124.702 120.400 0.241 0.000 2.298 274 K HA 0.256 4.575 4.320 -0.002 0.000 0.280 274 K C 0.559 177.234 176.600 0.124 0.000 1.032 274 K CA -0.250 56.127 56.287 0.150 0.000 0.958 274 K CB 0.600 33.170 32.500 0.117 0.000 0.978 274 K HN 0.770 nan 8.250 nan 0.000 0.472 275 L N 0.762 122.035 121.223 0.083 0.000 2.730 275 L HA 0.354 4.693 4.340 -0.002 0.000 0.236 275 L C 1.526 178.416 176.870 0.034 0.000 1.061 275 L CA -0.719 54.152 54.840 0.052 0.000 0.898 275 L CB -0.113 41.969 42.059 0.038 0.000 1.270 275 L HN 0.326 nan 8.230 nan 0.000 0.500 276 R N 2.170 122.689 120.500 0.031 0.000 1.240 276 R HA 0.203 4.542 4.340 -0.002 0.000 0.091 276 R C 1.160 177.471 176.300 0.018 0.000 0.586 276 R CA 1.281 57.392 56.100 0.019 0.000 1.956 276 R CB -1.190 29.119 30.300 0.016 0.000 0.524 276 R HN 0.302 nan 8.270 nan 0.000 0.749 277 G N 0.552 109.360 108.800 0.013 0.000 2.661 277 G HA2 0.355 4.313 3.960 -0.002 0.000 0.292 277 G HA3 0.355 4.313 3.960 -0.002 0.000 0.292 277 G C -1.021 173.883 174.900 0.008 0.000 0.781 277 G CA -0.133 44.970 45.100 0.004 0.000 1.860 277 G HN 0.106 nan 8.290 nan 0.000 0.512 278 V N 2.787 122.711 119.914 0.017 0.000 2.483 278 V HA 0.314 4.432 4.120 -0.002 0.000 0.297 278 V C 0.082 176.197 176.094 0.034 0.000 1.027 278 V CA -1.294 61.028 62.300 0.036 0.000 0.855 278 V CB 1.852 33.717 31.823 0.070 0.000 0.995 278 V HN 0.574 nan 8.190 nan 0.000 0.424 279 K N 2.622 123.026 120.400 0.007 0.000 2.298 279 K HA 0.431 4.749 4.320 -0.002 0.000 0.280 279 K C 0.840 177.557 176.600 0.196 0.000 1.032 279 K CA -0.103 56.196 56.287 0.020 0.000 0.958 279 K CB 0.962 33.334 32.500 -0.213 0.000 0.978 279 K HN 0.948 nan 8.250 nan 0.000 0.472 280 G N 0.581 109.493 108.800 0.187 0.000 2.272 280 G HA2 0.281 4.240 3.960 -0.002 0.000 0.247 280 G HA3 0.281 4.240 3.960 -0.002 0.000 0.247 280 G C 0.912 176.034 174.900 0.371 0.000 1.272 280 G CA 0.328 45.553 45.100 0.209 0.000 0.921 280 G HN 0.814 nan 8.290 nan 0.000 0.495 281 G N 1.316 110.278 108.800 0.269 0.000 2.157 281 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.248 281 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.248 281 G C 0.533 175.508 174.900 0.126 0.000 0.979 281 G CA 0.714 45.986 45.100 0.286 0.000 0.650 281 G HN 0.769 nan 8.290 nan 0.000 0.529 282 Y N -0.316 120.051 120.300 0.112 0.000 2.584 282 Y HA 0.337 4.886 4.550 -0.003 0.000 0.254 282 Y C 2.295 178.245 175.900 0.083 0.000 1.177 282 Y CA 0.766 58.913 58.100 0.078 0.000 1.216 282 Y CB 0.646 39.141 38.460 0.059 0.000 1.172 282 Y HN 0.379 nan 8.280 nan 0.000 0.529 283 Q N 0.801 120.710 119.800 0.182 0.000 2.046 283 Q HA -0.202 4.136 4.340 -0.002 0.000 0.200 283 Q C 1.479 177.638 176.000 0.264 0.000 0.975 283 Q CA 2.176 58.097 55.803 0.197 0.000 0.836 283 Q CB 0.276 29.059 28.738 0.076 0.000 0.896 283 Q HN 0.380 nan 8.270 nan 0.000 0.428 284 E N -0.267 120.032 120.200 0.165 0.000 2.051 284 E HA -0.143 4.205 4.350 -0.002 0.000 0.192 284 E C 2.112 178.665 176.600 -0.078 0.000 0.991 284 E CA 1.582 58.058 56.400 0.127 0.000 0.799 284 E CB -0.196 29.543 29.700 0.065 0.000 0.748 284 E HN 0.198 nan 8.360 nan 0.000 0.449 285 S N 0.295 115.974 115.700 -0.035 0.000 2.382 285 S HA -0.192 4.277 4.470 -0.002 0.000 0.228 285 S C 2.070 176.686 174.600 0.026 0.000 1.027 285 S CA 1.219 59.439 58.200 0.033 0.000 0.991 285 S CB -0.469 62.801 63.200 0.118 0.000 0.823 285 S HN 0.458 nan 8.310 nan 0.000 0.469 286 S N 1.369 117.118 115.700 0.082 0.000 2.400 286 S HA -0.094 4.374 4.470 -0.002 0.000 0.232 286 S C 1.746 176.308 174.600 -0.063 0.000 1.025 286 S CA 1.160 59.399 58.200 0.064 0.000 0.993 286 S CB -0.367 62.910 63.200 0.128 0.000 0.808 286 S HN 0.368 nan 8.310 nan 0.000 0.478 287 L N 0.699 121.809 121.223 -0.188 0.000 2.189 287 L HA 0.428 4.766 4.340 -0.002 0.000 0.199 287 L C 2.268 178.902 176.870 -0.392 0.000 1.074 287 L CA 1.087 55.698 54.840 -0.382 0.000 0.783 287 L CB -0.632 40.956 42.059 -0.785 0.000 0.955 287 L HN 0.291 nan 8.230 nan 0.000 0.460 288 L N -0.180 120.707 121.223 -0.560 0.000 2.079 288 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 288 L C 2.766 179.226 176.870 -0.685 0.000 1.081 288 L CA 1.600 55.924 54.840 -0.860 0.000 0.752 288 L CB -0.564 40.514 42.059 -1.635 0.000 0.896 288 L HN 0.329 nan 8.230 nan 0.000 0.433 289 R N 0.069 120.350 120.500 -0.365 0.000 2.127 289 R HA -0.178 4.161 4.340 -0.002 0.000 0.238 289 R C 1.990 178.286 176.300 -0.007 0.000 1.134 289 R CA 1.301 57.432 56.100 0.053 0.000 0.975 289 R CB 0.039 30.432 30.300 0.154 0.000 0.865 289 R HN 0.320 nan 8.270 nan 0.000 0.447 290 E N -0.070 120.078 120.200 -0.087 0.000 2.371 290 E HA -0.055 4.293 4.350 -0.002 0.000 0.194 290 E C 1.731 178.283 176.600 -0.080 0.000 1.012 290 E CA 0.587 56.947 56.400 -0.066 0.000 0.860 290 E CB 0.324 29.976 29.700 -0.081 0.000 0.811 290 E HN 0.443 nan 8.360 nan 0.000 0.502 291 L N -0.636 120.510 121.223 -0.128 0.000 2.425 291 L HA 0.201 4.539 4.340 -0.002 0.000 0.215 291 L C 0.873 177.705 176.870 -0.063 0.000 1.065 291 L CA 0.120 54.895 54.840 -0.107 0.000 0.842 291 L CB 0.725 42.695 42.059 -0.148 0.000 1.033 291 L HN -0.159 nan 8.230 nan 0.000 0.474 292 V N -1.556 118.323 119.914 -0.059 0.000 3.216 292 V HA 0.420 4.538 4.120 -0.002 0.000 0.302 292 V C -1.175 175.028 176.094 0.180 0.000 1.286 292 V CA -0.451 61.869 62.300 0.034 0.000 1.048 292 V CB 2.582 34.416 31.823 0.018 0.000 1.081 292 V HN 0.027 nan 8.190 nan 0.000 0.442 293 T N 2.093 116.753 114.554 0.177 0.000 2.945 293 T HA 0.419 4.768 4.350 -0.002 0.000 0.286 293 T C 0.741 175.551 174.700 0.184 0.000 1.025 293 T CA 0.188 62.407 62.100 0.199 0.000 1.039 293 T CB 1.367 70.289 68.868 0.090 0.000 1.068 293 T HN 0.761 nan 8.240 nan 0.000 0.497 294 L N 4.070 125.340 121.223 0.079 0.000 2.021 294 L HA -0.098 4.241 4.340 -0.002 0.000 0.215 294 L C 2.203 179.052 176.870 -0.036 0.000 1.074 294 L CA 2.184 57.005 54.840 -0.032 0.000 0.760 294 L CB -0.770 41.181 42.059 -0.181 0.000 0.889 294 L HN 0.793 nan 8.230 nan 0.000 0.433 295 N N -0.936 117.743 118.700 -0.034 0.000 2.443 295 N HA -0.162 4.577 4.740 -0.002 0.000 0.184 295 N C 0.982 176.488 175.510 -0.007 0.000 1.037 295 N CA 1.066 54.094 53.050 -0.036 0.000 0.896 295 N CB -0.100 38.367 38.487 -0.032 0.000 0.959 295 N HN 0.414 nan 8.380 nan 0.000 0.442 296 D N -0.592 119.823 120.400 0.026 0.000 2.349 296 D HA 0.107 4.745 4.640 -0.002 0.000 0.214 296 D C -0.065 176.266 176.300 0.050 0.000 1.063 296 D CA 0.003 54.025 54.000 0.036 0.000 0.847 296 D CB 0.197 41.025 40.800 0.046 0.000 0.933 296 D HN 0.283 nan 8.370 nan 0.000 0.513 297 L N 1.115 122.372 121.223 0.057 0.000 2.456 297 L HA 0.127 4.466 4.340 -0.002 0.000 0.272 297 L C 0.477 177.375 176.870 0.046 0.000 1.189 297 L CA 0.236 55.120 54.840 0.073 0.000 0.846 297 L CB 0.561 42.670 42.059 0.083 0.000 1.111 297 L HN -0.229 nan 8.230 nan 0.000 0.475 298 E N 4.541 124.785 120.200 0.074 0.000 2.063 298 E HA 0.226 4.574 4.350 -0.002 0.000 0.265 298 E C -2.289 174.369 176.600 0.098 0.000 0.919 298 E CA -1.831 54.614 56.400 0.074 0.000 0.756 298 E CB 0.847 30.601 29.700 0.089 0.000 1.120 298 E HN 0.306 nan 8.360 nan 0.000 0.414 299 P HA 0.019 nan 4.420 nan 0.000 0.271 299 P C -0.612 176.757 177.300 0.114 0.000 1.226 299 P CA -0.112 63.036 63.100 0.081 0.000 0.765 299 P CB 1.064 32.778 31.700 0.023 0.000 0.835 300 K N 2.021 122.537 120.400 0.193 0.000 2.380 300 K HA 0.609 4.928 4.320 -0.002 0.000 0.243 300 K C 0.194 176.852 176.600 0.097 0.000 1.071 300 K CA -0.970 55.409 56.287 0.154 0.000 0.942 300 K CB 0.289 32.927 32.500 0.229 0.000 1.324 300 K HN 0.462 nan 8.250 nan 0.000 0.517 301 A N 0.104 122.925 122.820 0.002 0.000 2.667 301 A HA 0.000 4.319 4.320 -0.002 0.000 0.298 301 A C 0.452 178.017 177.584 -0.030 0.000 1.483 301 A CA 1.287 53.296 52.037 -0.047 0.000 0.738 301 A CB -2.358 16.619 19.000 -0.038 0.000 1.067 301 A HN 1.695 nan 8.150 nan 0.000 0.451 302 A N -0.137 122.668 122.820 -0.026 0.000 2.416 302 A HA 0.002 4.320 4.320 -0.002 0.000 0.293 302 A C 0.954 178.531 177.584 -0.012 0.000 1.452 302 A CA 1.338 53.361 52.037 -0.022 0.000 0.738 302 A CB -1.961 17.019 19.000 -0.033 0.000 1.123 302 A HN 2.337 nan 8.150 nan 0.000 0.389 303 N N -2.429 116.272 118.700 0.002 0.000 2.740 303 N HA -0.224 4.515 4.740 -0.002 0.000 0.248 303 N C 0.461 175.975 175.510 0.007 0.000 1.062 303 N CA 1.483 54.535 53.050 0.004 0.000 0.704 303 N CB -2.237 36.245 38.487 -0.008 0.000 0.968 303 N HN 1.801 nan 8.380 nan 0.000 0.547 304 C N -1.973 117.343 119.300 0.027 0.000 4.300 304 C HA -0.164 4.295 4.460 -0.002 0.000 0.304 304 C C 1.683 176.670 174.990 -0.004 0.000 1.367 304 C CA 1.173 60.213 59.018 0.036 0.000 2.032 304 C CB -2.774 24.999 27.740 0.055 0.000 1.285 304 C HN 0.763 nan 8.230 nan 0.000 0.737 305 T N -4.410 110.121 114.554 -0.038 0.000 3.003 305 T HA 0.250 4.599 4.350 -0.002 0.000 0.261 305 T C 0.172 174.792 174.700 -0.134 0.000 1.003 305 T CA 0.116 62.175 62.100 -0.069 0.000 0.917 305 T CB 0.584 69.427 68.868 -0.042 0.000 1.084 305 T HN 0.666 nan 8.240 nan 0.000 0.522 306 K N 0.605 120.922 120.400 -0.138 0.000 2.318 306 K HA 0.674 4.993 4.320 -0.002 0.000 0.249 306 K C -1.558 174.890 176.600 -0.252 0.000 0.942 306 K CA -0.999 55.179 56.287 -0.182 0.000 0.808 306 K CB 1.939 34.361 32.500 -0.131 0.000 1.189 306 K HN -0.046 nan 8.250 nan 0.000 0.428 307 I N 3.101 123.474 120.570 -0.329 0.000 2.312 307 I HA 0.153 4.321 4.170 -0.002 0.000 0.290 307 I C 0.317 176.060 176.117 -0.624 0.000 1.008 307 I CA 0.102 61.111 61.300 -0.485 0.000 1.226 307 I CB 0.935 38.593 38.000 -0.569 0.000 1.371 307 I HN 0.533 nan 8.210 nan 0.000 0.468 308 L N 6.362 127.182 121.223 -0.672 0.000 2.858 308 L HA 0.443 4.782 4.340 -0.002 0.000 0.251 308 L C -0.048 176.301 176.870 -0.869 0.000 1.149 308 L CA 0.020 54.445 54.840 -0.691 0.000 0.955 308 L CB 0.589 42.346 42.059 -0.504 0.000 1.289 308 L HN 0.380 nan 8.230 nan 0.000 0.542 309 V N -0.426 118.860 119.914 -1.046 0.000 2.932 309 V HA 0.495 4.614 4.120 -0.002 0.000 0.307 309 V C -1.860 173.831 176.094 -0.672 0.000 1.147 309 V CA -0.311 61.627 62.300 -0.603 0.000 0.951 309 V CB 2.654 34.411 31.823 -0.111 0.000 1.031 309 V HN 0.144 nan 8.190 nan 0.000 0.426 310 W N 4.931 126.180 121.300 -0.085 0.000 2.656 310 W HA 0.408 5.066 4.660 -0.002 0.000 0.327 310 W C -0.145 176.432 176.519 0.098 0.000 1.041 310 W CA -0.718 56.619 57.345 -0.014 0.000 1.229 310 W CB 1.514 31.021 29.460 0.078 0.000 1.397 310 W HN 0.707 nan 8.180 nan 0.000 0.479 311 H N 3.300 122.568 119.070 0.331 0.000 2.768 311 H HA 0.078 4.632 4.556 -0.002 0.000 0.219 311 H C 0.310 175.837 175.328 0.331 0.000 1.898 311 H CA 0.447 56.654 56.048 0.266 0.000 1.313 311 H CB -0.052 29.837 29.762 0.212 0.000 1.701 311 H HN 0.245 nan 8.280 nan 0.000 0.534 312 T N 0.859 115.560 114.554 0.246 0.000 2.898 312 T HA 0.355 4.704 4.350 -0.002 0.000 0.301 312 T C 0.448 175.143 174.700 -0.007 0.000 1.049 312 T CA -0.873 61.305 62.100 0.130 0.000 1.095 312 T CB 1.578 70.499 68.868 0.089 0.000 0.976 312 T HN 0.333 nan 8.240 nan 0.000 0.539 313 R N 1.243 121.740 120.500 -0.005 0.000 2.670 313 R HA 0.551 4.890 4.340 -0.002 0.000 0.289 313 R C -0.617 175.675 176.300 -0.013 0.000 0.965 313 R CA -0.740 55.355 56.100 -0.009 0.000 0.899 313 R CB 1.822 32.135 30.300 0.021 0.000 1.173 313 R HN 0.733 nan 8.270 nan 0.000 0.456 314 T N 1.513 116.065 114.554 -0.003 0.000 2.794 314 T HA 0.195 4.543 4.350 -0.002 0.000 0.280 314 T C 0.077 174.776 174.700 -0.002 0.000 0.987 314 T CA -0.557 61.540 62.100 -0.006 0.000 0.993 314 T CB 1.600 70.466 68.868 -0.003 0.000 0.939 314 T HN 0.375 nan 8.240 nan 0.000 0.449 315 E N 2.241 122.436 120.200 -0.010 0.000 2.398 315 E HA 0.074 4.423 4.350 -0.002 0.000 0.263 315 E C 0.109 176.707 176.600 -0.003 0.000 1.046 315 E CA -0.347 56.049 56.400 -0.007 0.000 0.908 315 E CB 0.605 30.296 29.700 -0.014 0.000 0.963 315 E HN 0.385 nan 8.360 nan 0.000 0.431 316 K N 5.203 125.604 120.400 0.002 0.000 2.379 316 K HA 0.174 4.492 4.320 -0.002 0.000 0.284 316 K C -2.072 174.527 176.600 -0.003 0.000 1.044 316 K CA -1.466 54.824 56.287 0.004 0.000 0.974 316 K CB 0.536 33.044 32.500 0.012 0.000 0.962 316 K HN 0.324 nan 8.250 nan 0.000 0.474 317 P HA 0.029 nan 4.420 nan 0.000 0.275 317 P C -0.782 176.515 177.300 -0.005 0.000 1.228 317 P CA -0.448 62.648 63.100 -0.007 0.000 0.786 317 P CB 0.937 32.631 31.700 -0.009 0.000 0.927 318 V N 4.331 124.240 119.914 -0.008 0.000 2.408 318 V HA 0.086 4.205 4.120 -0.002 0.000 0.267 318 V C 1.223 177.313 176.094 -0.008 0.000 1.047 318 V CA 0.034 62.330 62.300 -0.008 0.000 0.937 318 V CB 0.309 32.124 31.823 -0.012 0.000 0.999 318 V HN 0.423 nan 8.190 nan 0.000 0.472 319 L N 4.843 126.064 121.223 -0.003 0.000 3.017 319 L HA 0.220 4.559 4.340 -0.002 0.000 0.255 319 L C 1.664 178.534 176.870 -0.001 0.000 1.247 319 L CA 0.053 54.894 54.840 0.001 0.000 1.038 319 L CB 0.721 42.785 42.059 0.009 0.000 1.380 319 L HN 0.554 nan 8.230 nan 0.000 0.548 320 V N 0.921 120.829 119.914 -0.009 0.000 2.469 320 V HA -0.248 3.871 4.120 -0.002 0.000 0.251 320 V C 1.895 177.977 176.094 -0.020 0.000 1.064 320 V CA 2.001 64.294 62.300 -0.012 0.000 1.066 320 V CB -0.116 31.698 31.823 -0.016 0.000 0.667 320 V HN 0.634 nan 8.190 nan 0.000 0.461 321 N N -0.008 118.670 118.700 -0.038 0.000 2.521 321 N HA -0.048 4.690 4.740 -0.002 0.000 0.188 321 N C 1.575 177.057 175.510 -0.047 0.000 1.146 321 N CA 0.559 53.566 53.050 -0.072 0.000 0.893 321 N CB -0.081 38.329 38.487 -0.130 0.000 0.975 321 N HN 0.589 nan 8.380 nan 0.000 0.451 322 E N 0.373 120.581 120.200 0.013 0.000 2.216 322 E HA 0.033 4.382 4.350 -0.002 0.000 0.192 322 E C 1.266 177.911 176.600 0.075 0.000 0.988 322 E CA 0.450 56.898 56.400 0.080 0.000 0.834 322 E CB -0.022 29.721 29.700 0.072 0.000 0.772 322 E HN 0.311 nan 8.360 nan 0.000 0.479 323 G N 1.320 110.142 108.800 0.036 0.000 2.693 323 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.226 323 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.226 323 G C 0.374 175.293 174.900 0.032 0.000 1.354 323 G CA 0.232 45.351 45.100 0.032 0.000 0.873 323 G HN 0.204 nan 8.290 nan 0.000 0.562 324 K N -0.075 120.342 120.400 0.028 0.000 2.314 324 K HA 0.129 4.447 4.320 -0.002 0.000 0.198 324 K C 2.210 178.825 176.600 0.025 0.000 1.045 324 K CA 1.257 57.557 56.287 0.023 0.000 0.988 324 K CB 0.172 32.682 32.500 0.017 0.000 0.783 324 K HN 0.415 nan 8.250 nan 0.000 0.484 325 K N 0.336 120.756 120.400 0.033 0.000 2.352 325 K HA 0.111 4.430 4.320 -0.002 0.000 0.194 325 K C 0.314 176.936 176.600 0.037 0.000 1.038 325 K CA 0.297 56.602 56.287 0.030 0.000 1.023 325 K CB 0.926 33.444 32.500 0.030 0.000 0.840 325 K HN 0.226 nan 8.250 nan 0.000 0.519 326 G N 1.076 109.911 108.800 0.060 0.000 2.721 326 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.686 326 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.686 326 G C -0.446 174.530 174.900 0.126 0.000 1.236 326 G CA -0.498 44.648 45.100 0.077 0.000 0.786 326 G HN 0.179 nan 8.290 nan 0.000 0.616 327 F N 1.166 121.112 119.950 -0.006 0.000 2.549 327 F HA 0.355 4.881 4.527 -0.002 0.000 0.275 327 F C 1.969 177.765 175.800 -0.006 0.000 0.990 327 F CA 1.692 59.688 58.000 -0.006 0.000 1.274 327 F CB 0.074 39.071 39.000 -0.005 0.000 1.064 327 F HN 0.978 nan 8.300 nan 0.000 0.715 328 T N -0.569 114.015 114.554 0.049 0.000 2.754 328 T HA 0.115 4.464 4.350 -0.002 0.000 0.286 328 T C -0.235 174.412 174.700 -0.088 0.000 0.997 328 T CA -0.662 61.407 62.100 -0.051 0.000 0.982 328 T CB 0.668 69.579 68.868 0.072 0.000 1.027 328 T HN 0.105 nan 8.240 nan 0.000 0.529 329 D N 1.747 122.097 120.400 -0.083 0.000 2.339 329 D HA 0.197 4.835 4.640 -0.002 0.000 0.256 329 D C -0.966 175.312 176.300 -0.036 0.000 1.214 329 D CA -2.308 51.651 54.000 -0.068 0.000 0.877 329 D CB 1.300 42.061 40.800 -0.065 0.000 1.111 329 D HN 0.300 nan 8.370 nan 0.000 0.478 330 P HA -0.119 nan 4.420 nan 0.000 0.225 330 P C 0.939 178.227 177.300 -0.020 0.000 1.148 330 P CA 0.602 63.691 63.100 -0.019 0.000 0.779 330 P CB 0.209 31.899 31.700 -0.017 0.000 0.780 331 S N -1.340 114.345 115.700 -0.024 0.000 2.527 331 S HA 0.050 4.518 4.470 -0.002 0.000 0.222 331 S C 0.901 175.489 174.600 -0.021 0.000 0.985 331 S CA -0.198 57.989 58.200 -0.022 0.000 0.921 331 S CB -0.915 62.272 63.200 -0.023 0.000 0.772 331 S HN -0.097 nan 8.310 nan 0.000 0.529 332 V N 3.006 122.908 119.914 -0.021 0.000 2.427 332 V HA 0.261 4.380 4.120 -0.002 0.000 0.268 332 V C 0.344 176.428 176.094 -0.016 0.000 1.046 332 V CA -0.523 61.766 62.300 -0.018 0.000 0.970 332 V CB 0.684 32.497 31.823 -0.017 0.000 1.001 332 V HN 0.496 nan 8.190 nan 0.000 0.476 333 E N 5.484 125.674 120.200 -0.017 0.000 2.316 333 E HA 0.433 4.782 4.350 -0.002 0.000 0.275 333 E C -0.354 176.235 176.600 -0.018 0.000 1.029 333 E CA -0.326 56.062 56.400 -0.020 0.000 0.871 333 E CB 0.810 30.497 29.700 -0.023 0.000 1.022 333 E HN 0.728 nan 8.360 nan 0.000 0.418 334 I N 0.000 120.557 120.570 -0.021 0.000 2.984 334 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 334 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 334 I CB 0.000 37.991 38.000 -0.014 0.000 1.214 334 I HN 0.000 nan 8.210 nan 0.000 0.494