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 3c6f_1_C DATA FIRST_RESID 94 DATA SEQUENCE PNIVIRKGEL QYKVMKKNKI DINQLQSMLR QAGSFSIQEV EYAIMETNGM DATA SEQUENCE VSVLPKSDFD KPTNKDMQIP SKSVSLPITL IIDGEIVRDN LKEAGVDEQW DATA SEQUENCE LKQEMKKKNI DKTEDVLFAE WHKNKPLYTV TYEQSRS 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 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P C 0.000 177.300 177.300 0.000 0.000 1.155 94 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 94 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 95 N N 1.877 120.578 118.700 0.001 0.000 2.529 95 N HA 0.328 5.067 4.740 -0.002 0.000 0.278 95 N C -0.117 175.403 175.510 0.018 0.000 1.146 95 N CA -0.156 52.898 53.050 0.006 0.000 0.980 95 N CB 1.708 40.194 38.487 -0.003 0.000 1.124 95 N HN 0.389 nan 8.380 nan 0.000 0.458 96 I N 2.041 122.631 120.570 0.033 0.000 2.291 96 I HA 0.018 4.187 4.170 -0.002 0.000 0.292 96 I C 1.490 177.634 176.117 0.047 0.000 1.064 96 I CA -0.223 61.113 61.300 0.061 0.000 1.269 96 I CB 1.410 39.473 38.000 0.105 0.000 1.418 96 I HN 0.315 nan 8.210 nan 0.000 0.485 97 V N 8.153 128.089 119.914 0.036 0.000 2.878 97 V HA 0.193 4.312 4.120 -0.002 0.000 0.250 97 V C 0.724 176.829 176.094 0.018 0.000 1.075 97 V CA 1.104 63.415 62.300 0.018 0.000 1.096 97 V CB 0.113 31.938 31.823 0.003 0.000 0.724 97 V HN 0.520 nan 8.190 nan 0.000 0.467 98 I N 1.735 122.318 120.570 0.022 0.000 2.439 98 I HA 0.475 4.644 4.170 -0.002 0.000 0.285 98 I C -0.251 175.839 176.117 -0.045 0.000 1.021 98 I CA -0.432 60.859 61.300 -0.015 0.000 1.091 98 I CB 1.650 39.630 38.000 -0.033 0.000 1.242 98 I HN 0.065 nan 8.210 nan 0.000 0.439 99 R N 6.359 126.804 120.500 -0.091 0.000 2.393 99 R HA 0.362 4.701 4.340 -0.002 0.000 0.315 99 R C -0.307 175.800 176.300 -0.322 0.000 0.952 99 R CA -0.549 55.443 56.100 -0.181 0.000 0.842 99 R CB 0.844 31.147 30.300 0.004 0.000 1.163 99 R HN 0.560 nan 8.270 nan 0.000 0.450 100 K N 2.841 122.821 120.400 -0.699 0.000 3.035 100 K HA -0.241 4.077 4.320 -0.002 0.000 0.262 100 K C 0.540 176.990 176.600 -0.250 0.000 1.024 100 K CA 0.963 56.975 56.287 -0.458 0.000 0.748 100 K CB -1.277 31.095 32.500 -0.214 0.000 1.247 100 K HN 1.168 nan 8.250 nan 0.000 0.482 101 G N -0.589 108.064 108.800 -0.246 0.000 2.176 101 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.253 101 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.253 101 G C -0.388 174.457 174.900 -0.090 0.000 0.979 101 G CA 0.380 45.403 45.100 -0.129 0.000 0.641 101 G HN 0.321 nan 8.290 nan 0.000 0.530 102 E N 0.289 120.432 120.200 -0.094 0.000 2.145 102 E HA 0.474 4.823 4.350 -0.002 0.000 0.270 102 E C 0.594 177.175 176.600 -0.031 0.000 0.906 102 E CA -0.771 55.598 56.400 -0.051 0.000 0.761 102 E CB 1.594 31.269 29.700 -0.041 0.000 1.116 102 E HN 0.339 nan 8.360 nan 0.000 0.408 103 L N 3.145 124.362 121.223 -0.010 0.000 2.513 103 L HA -0.067 4.272 4.340 -0.002 0.000 0.272 103 L C 0.726 177.625 176.870 0.048 0.000 1.187 103 L CA 0.375 55.228 54.840 0.022 0.000 0.895 103 L CB 0.181 42.264 42.059 0.039 0.000 1.147 103 L HN 0.197 nan 8.230 nan 0.000 0.483 104 Q N 4.100 123.932 119.800 0.052 0.000 2.509 104 Q HA 0.032 4.371 4.340 -0.002 0.000 0.230 104 Q C 0.173 176.226 176.000 0.088 0.000 1.089 104 Q CA -0.248 55.592 55.803 0.061 0.000 0.901 104 Q CB 0.705 29.463 28.738 0.033 0.000 1.208 104 Q HN 0.563 nan 8.270 nan 0.000 0.529 105 Y N 3.089 123.384 120.300 -0.009 0.000 2.352 105 Y HA -0.189 4.361 4.550 -0.000 0.000 0.292 105 Y C 1.631 177.528 175.900 -0.005 0.000 1.136 105 Y CA 1.542 59.637 58.100 -0.008 0.000 1.227 105 Y CB 0.472 38.927 38.460 -0.009 0.000 0.991 105 Y HN 0.317 nan 8.280 nan 0.000 0.545 106 K N -0.322 120.097 120.400 0.032 0.000 2.002 106 K HA -0.147 4.171 4.320 -0.002 0.000 0.209 106 K C 2.010 178.558 176.600 -0.087 0.000 1.048 106 K CA 2.088 58.359 56.287 -0.027 0.000 0.930 106 K CB -1.058 31.453 32.500 0.018 0.000 0.714 106 K HN 0.405 nan 8.250 nan 0.000 0.438 107 V N -1.702 118.177 119.914 -0.058 0.000 3.041 107 V HA -0.051 4.067 4.120 -0.002 0.000 0.260 107 V C 2.257 178.296 176.094 -0.091 0.000 1.105 107 V CA 0.939 63.204 62.300 -0.059 0.000 1.125 107 V CB -0.575 31.233 31.823 -0.024 0.000 0.730 107 V HN 0.118 nan 8.190 nan 0.000 0.479 108 M N -0.111 119.407 119.600 -0.137 0.000 2.099 108 M HA -0.080 4.399 4.480 -0.002 0.000 0.262 108 M C 2.453 178.614 176.300 -0.232 0.000 1.067 108 M CA 1.907 57.104 55.300 -0.172 0.000 1.124 108 M CB -0.342 32.145 32.600 -0.187 0.000 1.353 108 M HN 0.249 nan 8.290 nan 0.000 0.410 109 K N 0.353 120.543 120.400 -0.350 0.000 2.009 109 K HA -0.194 4.125 4.320 -0.002 0.000 0.210 109 K C 1.951 178.459 176.600 -0.154 0.000 1.049 109 K CA 1.390 57.505 56.287 -0.287 0.000 0.929 109 K CB -0.077 32.236 32.500 -0.312 0.000 0.714 109 K HN 0.097 nan 8.250 nan 0.000 0.440 110 K N 0.705 121.031 120.400 -0.123 0.000 2.147 110 K HA -0.116 4.202 4.320 -0.002 0.000 0.205 110 K C 1.587 178.150 176.600 -0.061 0.000 1.049 110 K CA 1.203 57.445 56.287 -0.075 0.000 0.936 110 K CB -0.346 32.120 32.500 -0.056 0.000 0.722 110 K HN 0.265 nan 8.250 nan 0.000 0.446 111 N N 0.364 119.023 118.700 -0.067 0.000 2.336 111 N HA -0.008 4.730 4.740 -0.002 0.000 0.189 111 N C -0.700 174.779 175.510 -0.052 0.000 1.113 111 N CA 0.021 53.040 53.050 -0.051 0.000 0.858 111 N CB 0.181 38.642 38.487 -0.044 0.000 0.970 111 N HN -0.020 nan 8.380 nan 0.000 0.471 112 K N 0.396 120.755 120.400 -0.068 0.000 3.162 112 K HA -0.161 4.157 4.320 -0.002 0.000 0.268 112 K C -1.177 175.391 176.600 -0.054 0.000 1.062 112 K CA 0.556 56.806 56.287 -0.062 0.000 0.769 112 K CB -1.773 30.701 32.500 -0.043 0.000 1.274 112 K HN 0.424 nan 8.250 nan 0.000 0.478 113 I N -1.988 118.542 120.570 -0.066 0.000 2.498 113 I HA 0.451 4.620 4.170 -0.002 0.000 0.290 113 I C 0.341 176.426 176.117 -0.053 0.000 1.032 113 I CA -1.088 60.182 61.300 -0.050 0.000 1.073 113 I CB 1.647 39.623 38.000 -0.040 0.000 1.251 113 I HN 0.017 nan 8.210 nan 0.000 0.426 114 D N 6.057 126.442 120.400 -0.025 0.000 2.507 114 D HA 0.262 4.900 4.640 -0.002 0.000 0.280 114 D C 1.044 177.355 176.300 0.019 0.000 1.219 114 D CA -0.523 53.481 54.000 0.006 0.000 1.085 114 D CB 1.300 42.113 40.800 0.021 0.000 1.134 114 D HN 0.415 nan 8.370 nan 0.000 0.583 115 I N 0.346 120.941 120.570 0.043 0.000 2.163 115 I HA -0.225 3.944 4.170 -0.002 0.000 0.240 115 I C 2.047 178.167 176.117 0.004 0.000 1.081 115 I CA 0.871 62.189 61.300 0.030 0.000 1.353 115 I CB -1.378 36.645 38.000 0.037 0.000 1.054 115 I HN 0.401 nan 8.210 nan 0.000 0.407 116 N N 0.956 119.658 118.700 0.004 0.000 2.137 116 N HA -0.272 4.467 4.740 -0.002 0.000 0.190 116 N C 1.869 177.368 175.510 -0.017 0.000 1.017 116 N CA 1.425 54.471 53.050 -0.007 0.000 0.859 116 N CB -0.344 38.142 38.487 -0.002 0.000 1.002 116 N HN 0.540 nan 8.380 nan 0.000 0.428 117 Q N 0.256 120.047 119.800 -0.015 0.000 2.049 117 Q HA -0.027 4.312 4.340 -0.002 0.000 0.198 117 Q C 2.148 178.129 176.000 -0.032 0.000 0.971 117 Q CA 0.664 56.453 55.803 -0.023 0.000 0.833 117 Q CB -0.004 28.722 28.738 -0.020 0.000 0.896 117 Q HN 0.184 nan 8.270 nan 0.000 0.434 118 L N 0.762 121.968 121.223 -0.028 0.000 2.056 118 L HA -0.201 4.137 4.340 -0.002 0.000 0.207 118 L C 2.093 178.932 176.870 -0.052 0.000 1.078 118 L CA 1.795 56.615 54.840 -0.034 0.000 0.749 118 L CB -0.379 41.667 42.059 -0.021 0.000 0.901 118 L HN 0.240 nan 8.230 nan 0.000 0.433 119 Q N -1.163 118.606 119.800 -0.051 0.000 2.096 119 Q HA -0.241 4.097 4.340 -0.002 0.000 0.204 119 Q C 2.414 178.348 176.000 -0.109 0.000 0.982 119 Q CA 2.004 57.763 55.803 -0.073 0.000 0.850 119 Q CB -0.355 28.352 28.738 -0.051 0.000 0.901 119 Q HN 0.666 nan 8.270 nan 0.000 0.422 120 S N 0.105 115.754 115.700 -0.085 0.000 2.383 120 S HA -0.128 4.340 4.470 -0.002 0.000 0.227 120 S C 1.939 176.472 174.600 -0.111 0.000 1.026 120 S CA 0.985 59.127 58.200 -0.096 0.000 0.981 120 S CB -0.046 63.118 63.200 -0.059 0.000 0.818 120 S HN 0.285 nan 8.310 nan 0.000 0.472 121 M N 0.448 119.996 119.600 -0.087 0.000 2.254 121 M HA 0.056 4.534 4.480 -0.002 0.000 0.265 121 M C 2.007 178.246 176.300 -0.102 0.000 1.066 121 M CA 1.042 56.295 55.300 -0.079 0.000 1.123 121 M CB -0.361 32.207 32.600 -0.053 0.000 1.388 121 M HN 0.338 nan 8.290 nan 0.000 0.425 122 L N -0.584 120.565 121.223 -0.124 0.000 2.072 122 L HA -0.155 4.184 4.340 -0.002 0.000 0.205 122 L C 2.541 179.261 176.870 -0.249 0.000 1.079 122 L CA 1.190 55.942 54.840 -0.146 0.000 0.752 122 L CB -0.523 41.457 42.059 -0.132 0.000 0.906 122 L HN 0.239 nan 8.230 nan 0.000 0.436 123 R N -0.211 120.060 120.500 -0.382 0.000 2.115 123 R HA -0.151 4.188 4.340 -0.002 0.000 0.230 123 R C 2.141 178.174 176.300 -0.446 0.000 1.111 123 R CA 1.024 56.680 56.100 -0.740 0.000 0.976 123 R CB -0.196 29.608 30.300 -0.826 0.000 0.870 123 R HN 0.505 nan 8.270 nan 0.000 0.445 124 Q N -0.516 119.147 119.800 -0.228 0.000 2.378 124 Q HA 0.032 4.371 4.340 -0.002 0.000 0.205 124 Q C 1.400 177.358 176.000 -0.070 0.000 0.954 124 Q CA 0.961 56.697 55.803 -0.111 0.000 0.901 124 Q CB 0.414 29.107 28.738 -0.074 0.000 0.981 124 Q HN 0.291 nan 8.270 nan 0.000 0.483 125 A N -0.603 122.164 122.820 -0.088 0.000 2.348 125 A HA 0.432 4.750 4.320 -0.002 0.000 0.224 125 A C 1.352 178.927 177.584 -0.015 0.000 1.227 125 A CA 0.641 52.654 52.037 -0.040 0.000 0.885 125 A CB 0.321 19.299 19.000 -0.037 0.000 0.933 125 A HN 0.378 nan 8.150 nan 0.000 0.506 126 G N -1.292 107.487 108.800 -0.035 0.000 2.201 126 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.212 126 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.212 126 G C 0.257 175.238 174.900 0.135 0.000 0.994 126 G CA 0.168 45.326 45.100 0.097 0.000 0.644 126 G HN 0.601 nan 8.290 nan 0.000 0.508 127 S N 0.220 115.900 115.700 -0.034 0.000 2.422 127 S HA 0.635 5.103 4.470 -0.002 0.000 0.298 127 S C 0.308 174.830 174.600 -0.130 0.000 1.118 127 S CA -0.446 57.744 58.200 -0.016 0.000 1.083 127 S CB 0.665 63.833 63.200 -0.053 0.000 0.971 127 S HN 0.265 nan 8.310 nan 0.000 0.478 128 F N 2.100 122.007 119.950 -0.072 0.000 2.727 128 F HA 0.199 4.725 4.527 -0.003 0.000 0.302 128 F C 1.366 177.120 175.800 -0.077 0.000 1.097 128 F CA -0.163 57.802 58.000 -0.059 0.000 1.330 128 F CB 0.511 39.488 39.000 -0.039 0.000 1.084 128 F HN 0.534 nan 8.300 nan 0.000 0.578 129 S N -0.507 115.188 115.700 -0.008 0.000 2.556 129 S HA 0.315 4.784 4.470 -0.002 0.000 0.271 129 S C 0.371 174.908 174.600 -0.106 0.000 1.135 129 S CA -0.828 57.337 58.200 -0.059 0.000 0.858 129 S CB 0.966 64.122 63.200 -0.073 0.000 1.114 129 S HN 0.223 nan 8.310 nan 0.000 0.468 130 I N 0.285 120.805 120.570 -0.084 0.000 2.756 130 I HA 0.019 4.187 4.170 -0.002 0.000 0.262 130 I C 1.937 177.993 176.117 -0.100 0.000 1.225 130 I CA 0.920 62.171 61.300 -0.082 0.000 1.472 130 I CB -0.530 37.438 38.000 -0.053 0.000 1.094 130 I HN 0.749 nan 8.210 nan 0.000 0.454 131 Q N 1.148 120.874 119.800 -0.123 0.000 2.364 131 Q HA -0.111 4.227 4.340 -0.002 0.000 0.207 131 Q C 1.382 177.256 176.000 -0.211 0.000 0.970 131 Q CA 1.327 57.053 55.803 -0.128 0.000 0.888 131 Q CB -0.126 28.547 28.738 -0.108 0.000 0.951 131 Q HN 0.713 nan 8.270 nan 0.000 0.469 132 E N -0.167 119.824 120.200 -0.348 0.000 2.474 132 E HA 0.072 4.421 4.350 -0.002 0.000 0.195 132 E C -0.523 175.977 176.600 -0.166 0.000 1.039 132 E CA -0.132 55.940 56.400 -0.545 0.000 0.881 132 E CB 0.919 30.102 29.700 -0.862 0.000 0.970 132 E HN -0.027 nan 8.360 nan 0.000 0.486 133 V N 1.599 121.450 119.914 -0.104 0.000 2.398 133 V HA 0.075 4.194 4.120 -0.002 0.000 0.286 133 V C 0.796 176.862 176.094 -0.047 0.000 1.026 133 V CA -0.206 62.067 62.300 -0.045 0.000 0.868 133 V CB 1.614 33.408 31.823 -0.049 0.000 0.982 133 V HN 0.028 nan 8.190 nan 0.000 0.443 134 E N 3.850 124.036 120.200 -0.023 0.000 2.045 134 E HA 0.091 4.440 4.350 -0.002 0.000 0.190 134 E C -0.487 175.919 176.600 -0.323 0.000 0.968 134 E CA 1.031 57.350 56.400 -0.135 0.000 0.813 134 E CB 0.201 29.891 29.700 -0.016 0.000 0.780 134 E HN 0.629 nan 8.360 nan 0.000 0.455 135 Y N -0.690 119.618 120.300 0.014 0.000 2.409 135 Y HA 0.713 5.262 4.550 -0.001 0.000 0.343 135 Y C -0.619 175.282 175.900 0.001 0.000 0.973 135 Y CA -0.832 57.273 58.100 0.008 0.000 1.064 135 Y CB 2.318 40.784 38.460 0.009 0.000 1.207 135 Y HN 0.080 nan 8.280 nan 0.000 0.452 136 A N 4.312 127.218 122.820 0.143 0.000 2.374 136 A HA 0.831 5.150 4.320 -0.002 0.000 0.305 136 A C -1.343 176.287 177.584 0.077 0.000 1.053 136 A CA -0.595 51.491 52.037 0.081 0.000 0.726 136 A CB 0.677 19.695 19.000 0.029 0.000 1.229 136 A HN 0.730 nan 8.150 nan 0.000 0.431 137 I N 3.258 123.860 120.570 0.053 0.000 2.418 137 I HA 0.267 4.435 4.170 -0.002 0.000 0.287 137 I C -0.279 175.847 176.117 0.014 0.000 1.008 137 I CA -0.573 60.748 61.300 0.036 0.000 1.104 137 I CB 1.814 39.830 38.000 0.027 0.000 1.264 137 I HN 0.546 nan 8.210 nan 0.000 0.438 138 M N 5.926 125.530 119.600 0.007 0.000 2.217 138 M HA 0.204 4.682 4.480 -0.002 0.000 0.352 138 M C 0.255 176.553 176.300 -0.004 0.000 1.376 138 M CA 0.307 55.605 55.300 -0.003 0.000 1.107 138 M CB 0.421 33.015 32.600 -0.009 0.000 1.723 138 M HN 0.497 nan 8.290 nan 0.000 0.461 139 E N 2.104 122.301 120.200 -0.006 0.000 2.302 139 E HA 0.306 4.654 4.350 -0.002 0.000 0.255 139 E C 0.839 177.434 176.600 -0.008 0.000 1.099 139 E CA -0.333 56.063 56.400 -0.007 0.000 0.929 139 E CB 0.448 30.145 29.700 -0.006 0.000 1.203 139 E HN 0.552 nan 8.360 nan 0.000 0.459 140 T N 1.743 116.293 114.554 -0.008 0.000 2.652 140 T HA -0.147 4.201 4.350 -0.002 0.000 0.267 140 T C 1.292 175.987 174.700 -0.008 0.000 1.039 140 T CA 1.694 63.789 62.100 -0.008 0.000 1.153 140 T CB -0.316 68.548 68.868 -0.007 0.000 0.863 140 T HN 0.464 nan 8.240 nan 0.000 0.428 141 N N 1.509 120.204 118.700 -0.008 0.000 2.609 141 N HA 0.062 4.800 4.740 -0.002 0.000 0.190 141 N C 1.164 176.668 175.510 -0.010 0.000 1.157 141 N CA 0.902 53.947 53.050 -0.008 0.000 0.918 141 N CB -0.632 37.851 38.487 -0.007 0.000 0.978 141 N HN 0.562 nan 8.380 nan 0.000 0.448 142 G N -0.136 108.657 108.800 -0.011 0.000 2.212 142 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.255 142 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.255 142 G C -0.400 174.491 174.900 -0.014 0.000 1.062 142 G CA 0.328 45.420 45.100 -0.013 0.000 0.815 142 G HN 0.424 nan 8.290 nan 0.000 0.497 143 M N -0.336 119.256 119.600 -0.013 0.000 2.644 143 M HA 0.786 5.264 4.480 -0.002 0.000 0.316 143 M C 0.077 176.370 176.300 -0.013 0.000 1.200 143 M CA -1.154 54.138 55.300 -0.014 0.000 0.944 143 M CB 2.126 34.720 32.600 -0.011 0.000 1.691 143 M HN 0.293 nan 8.290 nan 0.000 0.471 144 V N 2.332 122.237 119.914 -0.015 0.000 2.483 144 V HA 0.657 4.776 4.120 -0.002 0.000 0.295 144 V C -0.788 175.302 176.094 -0.006 0.000 1.035 144 V CA -0.151 62.142 62.300 -0.012 0.000 0.896 144 V CB 1.847 33.659 31.823 -0.019 0.000 0.986 144 V HN 0.886 nan 8.190 nan 0.000 0.447 145 S N 4.581 120.283 115.700 0.004 0.000 2.475 145 S HA 0.699 5.167 4.470 -0.002 0.000 0.298 145 S C -0.739 173.876 174.600 0.025 0.000 1.119 145 S CA -0.490 57.716 58.200 0.010 0.000 1.085 145 S CB 1.686 64.892 63.200 0.010 0.000 1.028 145 S HN 0.585 nan 8.310 nan 0.000 0.489 146 V N 4.417 124.347 119.914 0.027 0.000 2.448 146 V HA 0.437 4.556 4.120 -0.002 0.000 0.295 146 V C -0.506 175.626 176.094 0.063 0.000 1.025 146 V CA -0.590 61.736 62.300 0.042 0.000 0.859 146 V CB 1.440 33.275 31.823 0.020 0.000 0.988 146 V HN 0.743 nan 8.190 nan 0.000 0.431 147 L N 7.789 129.074 121.223 0.104 0.000 2.283 147 L HA 0.441 4.780 4.340 -0.002 0.000 0.281 147 L C -2.142 174.804 176.870 0.127 0.000 1.033 147 L CA -1.684 53.231 54.840 0.126 0.000 0.848 147 L CB 2.209 44.378 42.059 0.184 0.000 1.226 147 L HN 0.442 nan 8.230 nan 0.000 0.429 148 P HA 0.041 nan 4.420 nan 0.000 0.270 148 P C -0.755 176.630 177.300 0.141 0.000 1.223 148 P CA -0.296 62.872 63.100 0.114 0.000 0.785 148 P CB 0.650 32.431 31.700 0.135 0.000 0.923 149 K N 0.759 121.259 120.400 0.167 0.000 2.414 149 K HA 0.015 4.334 4.320 -0.002 0.000 0.272 149 K C 1.662 178.368 176.600 0.178 0.000 0.993 149 K CA 0.082 56.478 56.287 0.181 0.000 0.964 149 K CB 0.012 32.657 32.500 0.243 0.000 0.925 149 K HN 0.366 nan 8.250 nan 0.000 0.487 150 S N 2.342 118.105 115.700 0.105 0.000 2.390 150 S HA -0.247 4.222 4.470 -0.002 0.000 0.234 150 S C 1.151 175.755 174.600 0.008 0.000 1.063 150 S CA 2.114 60.347 58.200 0.055 0.000 1.108 150 S CB -0.212 63.007 63.200 0.031 0.000 0.975 150 S HN 0.590 nan 8.310 nan 0.000 0.442 151 D N -0.334 120.029 120.400 -0.061 0.000 2.221 151 D HA -0.038 4.601 4.640 -0.002 0.000 0.204 151 D C 1.156 177.203 176.300 -0.422 0.000 0.982 151 D CA 0.975 54.803 54.000 -0.286 0.000 0.857 151 D CB -0.255 40.264 40.800 -0.468 0.000 0.934 151 D HN 0.550 nan 8.370 nan 0.000 0.475 152 F N -0.066 119.898 119.950 0.023 0.000 2.721 152 F HA 0.168 4.693 4.527 -0.003 0.000 0.301 152 F C 1.120 176.940 175.800 0.032 0.000 1.096 152 F CA -0.502 57.515 58.000 0.028 0.000 1.308 152 F CB 0.355 39.375 39.000 0.034 0.000 1.086 152 F HN -0.288 nan 8.300 nan 0.000 0.587 153 D N 0.968 121.460 120.400 0.153 0.000 2.377 153 D HA 0.116 4.754 4.640 -0.002 0.000 0.245 153 D C -0.010 176.329 176.300 0.065 0.000 1.196 153 D CA 0.092 54.156 54.000 0.106 0.000 0.962 153 D CB 0.878 41.728 40.800 0.084 0.000 1.127 153 D HN -0.180 nan 8.370 nan 0.000 0.471 154 K N 1.540 121.973 120.400 0.056 0.000 2.118 154 K HA 0.426 4.744 4.320 -0.002 0.000 0.267 154 K C -2.165 174.449 176.600 0.025 0.000 0.991 154 K CA -1.711 54.598 56.287 0.036 0.000 0.916 154 K CB 0.215 32.738 32.500 0.037 0.000 1.041 154 K HN 0.249 nan 8.250 nan 0.000 0.455 155 P HA 0.041 nan 4.420 nan 0.000 0.271 155 P C -0.106 177.201 177.300 0.011 0.000 1.216 155 P CA -0.117 62.989 63.100 0.009 0.000 0.771 155 P CB 0.357 32.059 31.700 0.003 0.000 0.864 156 T N -0.641 113.919 114.554 0.010 0.000 2.788 156 T HA 0.150 4.499 4.350 -0.002 0.000 0.280 156 T C 1.291 175.995 174.700 0.006 0.000 0.984 156 T CA -0.551 61.554 62.100 0.009 0.000 0.972 156 T CB 0.442 69.316 68.868 0.010 0.000 1.039 156 T HN 0.144 nan 8.240 nan 0.000 0.530 157 N N 0.225 118.928 118.700 0.005 0.000 2.149 157 N HA -0.109 4.630 4.740 -0.002 0.000 0.188 157 N C 1.732 177.243 175.510 0.002 0.000 1.019 157 N CA 1.137 54.189 53.050 0.003 0.000 0.857 157 N CB -0.357 38.131 38.487 0.003 0.000 0.997 157 N HN 0.660 nan 8.380 nan 0.000 0.426 158 K N 0.901 121.303 120.400 0.003 0.000 2.026 158 K HA -0.117 4.202 4.320 -0.002 0.000 0.208 158 K C 0.909 177.510 176.600 0.002 0.000 1.048 158 K CA 1.273 57.561 56.287 0.003 0.000 0.929 158 K CB 0.035 32.537 32.500 0.003 0.000 0.713 158 K HN 0.075 nan 8.250 nan 0.000 0.439 159 D N 0.275 120.677 120.400 0.003 0.000 2.190 159 D HA -0.178 4.460 4.640 -0.002 0.000 0.200 159 D C 1.475 177.775 176.300 -0.001 0.000 0.992 159 D CA 1.097 55.098 54.000 0.001 0.000 0.854 159 D CB 0.081 40.882 40.800 0.002 0.000 0.936 159 D HN 0.298 nan 8.370 nan 0.000 0.462 160 M N -0.369 119.230 119.600 -0.000 0.000 2.383 160 M HA 0.093 4.572 4.480 -0.002 0.000 0.247 160 M C 0.149 176.448 176.300 -0.002 0.000 1.117 160 M CA 0.201 55.500 55.300 -0.002 0.000 0.995 160 M CB 0.218 32.817 32.600 -0.002 0.000 1.480 160 M HN -0.038 nan 8.290 nan 0.000 0.485 161 Q N 0.270 120.070 119.800 -0.001 0.000 2.468 161 Q HA -0.179 4.160 4.340 -0.002 0.000 0.256 161 Q C -0.258 175.741 176.000 -0.001 0.000 0.984 161 Q CA 0.523 56.326 55.803 -0.001 0.000 1.110 161 Q CB -1.981 26.756 28.738 -0.001 0.000 1.527 161 Q HN 0.522 nan 8.270 nan 0.000 0.535 162 I N 2.233 122.803 120.570 -0.001 0.000 2.598 162 I HA 0.053 4.222 4.170 -0.002 0.000 0.284 162 I C -1.535 174.582 176.117 -0.000 0.000 1.140 162 I CA -1.526 59.774 61.300 -0.001 0.000 1.420 162 I CB 0.268 38.267 38.000 -0.001 0.000 1.387 162 I HN -0.103 nan 8.210 nan 0.000 0.553 163 P HA -0.000 nan 4.420 nan 0.000 0.268 163 P C -0.329 176.971 177.300 0.000 0.000 1.204 163 P CA -0.163 62.937 63.100 0.000 0.000 0.768 163 P CB 0.546 32.246 31.700 0.000 0.000 0.842 164 S N 2.284 117.984 115.700 0.001 0.000 2.546 164 S HA 0.024 4.493 4.470 -0.002 0.000 0.290 164 S C 0.192 174.792 174.600 0.000 0.000 1.262 164 S CA 0.168 58.369 58.200 0.001 0.000 1.083 164 S CB -0.467 62.733 63.200 0.001 0.000 0.859 164 S HN 0.297 nan 8.310 nan 0.000 0.495 165 K N 2.645 123.045 120.400 0.001 0.000 2.258 165 K HA 0.430 4.748 4.320 -0.002 0.000 0.236 165 K C -0.350 176.250 176.600 0.000 0.000 1.008 165 K CA -0.658 55.630 56.287 0.001 0.000 0.869 165 K CB 1.314 33.815 32.500 0.002 0.000 1.171 165 K HN 0.487 nan 8.250 nan 0.000 0.447 166 S N 0.983 116.682 115.700 -0.001 0.000 2.505 166 S HA 0.218 4.687 4.470 -0.002 0.000 0.276 166 S C -0.973 173.626 174.600 -0.002 0.000 1.274 166 S CA -0.591 57.605 58.200 -0.007 0.000 1.053 166 S CB 0.433 63.623 63.200 -0.017 0.000 0.919 166 S HN 0.294 nan 8.310 nan 0.000 0.490 167 V N 5.000 124.910 119.914 -0.006 0.000 2.350 167 V HA 0.615 4.733 4.120 -0.002 0.000 0.285 167 V C -0.164 175.919 176.094 -0.019 0.000 1.014 167 V CA -0.558 61.742 62.300 0.001 0.000 0.831 167 V CB 1.158 32.984 31.823 0.006 0.000 1.000 167 V HN 0.920 nan 8.190 nan 0.000 0.433 168 S N 4.992 120.668 115.700 -0.040 0.000 2.564 168 S HA 0.785 5.254 4.470 -0.002 0.000 0.274 168 S C -0.982 173.567 174.600 -0.085 0.000 1.124 168 S CA -0.929 57.215 58.200 -0.095 0.000 0.869 168 S CB 1.702 64.780 63.200 -0.203 0.000 1.105 168 S HN 0.406 nan 8.310 nan 0.000 0.472 169 L N 2.381 123.576 121.223 -0.046 0.000 2.395 169 L HA 0.503 4.841 4.340 -0.002 0.000 0.269 169 L C -1.859 175.007 176.870 -0.007 0.000 1.133 169 L CA -1.879 52.969 54.840 0.014 0.000 0.812 169 L CB 0.620 42.706 42.059 0.046 0.000 1.125 169 L HN 0.567 nan 8.230 nan 0.000 0.452 170 P HA 0.318 nan 4.420 nan 0.000 0.276 170 P C -1.105 176.315 177.300 0.199 0.000 1.252 170 P CA -0.361 62.840 63.100 0.168 0.000 0.802 170 P CB 1.468 33.327 31.700 0.265 0.000 1.035 171 I N 0.711 121.449 120.570 0.280 0.000 2.466 171 I HA 0.171 4.339 4.170 -0.002 0.000 0.289 171 I C 0.166 176.394 176.117 0.184 0.000 1.026 171 I CA -0.425 61.019 61.300 0.241 0.000 1.078 171 I CB 1.500 39.661 38.000 0.270 0.000 1.249 171 I HN 0.192 nan 8.210 nan 0.000 0.429 172 T N 7.208 121.839 114.554 0.129 0.000 2.738 172 T HA 0.342 4.691 4.350 -0.002 0.000 0.294 172 T C 1.661 176.377 174.700 0.027 0.000 0.914 172 T CA -0.177 61.963 62.100 0.066 0.000 1.052 172 T CB 0.702 69.668 68.868 0.164 0.000 0.897 172 T HN 0.367 nan 8.240 nan 0.000 0.522 173 L N 3.057 124.274 121.223 -0.011 0.000 2.084 173 L HA 0.328 4.666 4.340 -0.002 0.000 0.202 173 L C 0.621 177.490 176.870 -0.002 0.000 1.074 173 L CA 0.924 55.770 54.840 0.010 0.000 0.757 173 L CB -0.015 42.084 42.059 0.066 0.000 0.918 173 L HN 0.527 nan 8.230 nan 0.000 0.444 174 I N 0.130 120.672 120.570 -0.046 0.000 2.465 174 I HA 0.381 4.550 4.170 -0.002 0.000 0.291 174 I C -0.874 175.245 176.117 0.003 0.000 1.014 174 I CA -0.327 60.963 61.300 -0.016 0.000 1.093 174 I CB 2.912 40.900 38.000 -0.019 0.000 1.267 174 I HN -0.050 nan 8.210 nan 0.000 0.431 175 I N 5.133 125.747 120.570 0.074 0.000 2.533 175 I HA 0.316 4.485 4.170 -0.002 0.000 0.290 175 I C -0.515 175.668 176.117 0.112 0.000 1.056 175 I CA -0.108 61.279 61.300 0.144 0.000 1.057 175 I CB 1.385 39.499 38.000 0.191 0.000 1.240 175 I HN 0.656 nan 8.210 nan 0.000 0.423 176 D N 5.592 126.053 120.400 0.102 0.000 2.751 176 D HA -0.198 4.441 4.640 -0.002 0.000 0.233 176 D C 0.947 177.375 176.300 0.213 0.000 1.149 176 D CA 1.627 55.710 54.000 0.138 0.000 0.682 176 D CB -0.691 40.195 40.800 0.144 0.000 1.068 176 D HN 1.212 nan 8.370 nan 0.000 0.429 177 G N -0.267 108.641 108.800 0.179 0.000 2.199 177 G HA2 -0.330 3.628 3.960 -0.002 0.000 0.254 177 G HA3 -0.330 3.628 3.960 -0.002 0.000 0.254 177 G C 0.085 175.058 174.900 0.121 0.000 0.982 177 G CA 0.635 45.865 45.100 0.217 0.000 0.632 177 G HN 0.490 nan 8.290 nan 0.000 0.529 178 E N 0.021 120.278 120.200 0.096 0.000 2.183 178 E HA 0.614 4.962 4.350 -0.002 0.000 0.271 178 E C 0.306 176.938 176.600 0.054 0.000 0.919 178 E CA -0.925 55.516 56.400 0.068 0.000 0.781 178 E CB 1.741 31.479 29.700 0.064 0.000 1.140 178 E HN 0.365 nan 8.360 nan 0.000 0.402 179 I N 2.456 123.051 120.570 0.042 0.000 2.556 179 I HA 0.019 4.188 4.170 -0.002 0.000 0.284 179 I C -0.135 175.999 176.117 0.029 0.000 1.114 179 I CA -0.487 60.833 61.300 0.033 0.000 1.418 179 I CB 0.504 38.521 38.000 0.029 0.000 1.394 179 I HN 0.206 nan 8.210 nan 0.000 0.552 180 V N 8.029 127.958 119.914 0.026 0.000 2.455 180 V HA 0.162 4.281 4.120 -0.002 0.000 0.273 180 V C 1.379 177.477 176.094 0.006 0.000 1.045 180 V CA -0.253 62.061 62.300 0.022 0.000 0.976 180 V CB 0.746 32.587 31.823 0.030 0.000 0.993 180 V HN 0.745 nan 8.190 nan 0.000 0.475 181 R N 2.481 122.984 120.500 0.005 0.000 2.075 181 R HA -0.127 4.211 4.340 -0.002 0.000 0.230 181 R C 1.681 177.969 176.300 -0.021 0.000 1.140 181 R CA 2.046 58.142 56.100 -0.006 0.000 0.928 181 R CB -0.190 30.109 30.300 -0.002 0.000 0.834 181 R HN 0.786 nan 8.270 nan 0.000 0.429 182 D N 0.477 120.867 120.400 -0.017 0.000 2.149 182 D HA -0.142 4.496 4.640 -0.002 0.000 0.198 182 D C 1.393 177.666 176.300 -0.045 0.000 0.990 182 D CA 1.094 55.078 54.000 -0.026 0.000 0.839 182 D CB -0.344 40.447 40.800 -0.014 0.000 0.948 182 D HN 0.183 nan 8.370 nan 0.000 0.460 183 N N -0.241 118.436 118.700 -0.038 0.000 2.459 183 N HA 0.009 4.747 4.740 -0.002 0.000 0.181 183 N C 1.586 177.024 175.510 -0.119 0.000 1.046 183 N CA 0.231 53.247 53.050 -0.056 0.000 0.904 183 N CB -0.068 38.409 38.487 -0.016 0.000 0.964 183 N HN 0.246 nan 8.380 nan 0.000 0.444 184 L N 0.509 121.667 121.223 -0.108 0.000 2.005 184 L HA -0.100 4.238 4.340 -0.002 0.000 0.207 184 L C 1.954 178.697 176.870 -0.212 0.000 1.072 184 L CA 1.264 56.014 54.840 -0.151 0.000 0.744 184 L CB -0.181 41.826 42.059 -0.086 0.000 0.895 184 L HN 0.068 nan 8.230 nan 0.000 0.433 185 K N -0.571 119.736 120.400 -0.155 0.000 2.228 185 K HA -0.110 4.208 4.320 -0.002 0.000 0.202 185 K C 1.998 178.489 176.600 -0.183 0.000 1.051 185 K CA 0.581 56.774 56.287 -0.157 0.000 0.960 185 K CB 0.073 32.512 32.500 -0.101 0.000 0.743 185 K HN 0.234 nan 8.250 nan 0.000 0.458 186 E N 0.299 120.395 120.200 -0.173 0.000 2.150 186 E HA -0.119 4.229 4.350 -0.002 0.000 0.193 186 E C 1.536 177.965 176.600 -0.286 0.000 0.985 186 E CA 0.853 57.151 56.400 -0.169 0.000 0.814 186 E CB 0.114 29.750 29.700 -0.107 0.000 0.752 186 E HN 0.291 nan 8.360 nan 0.000 0.466 187 A N -0.095 122.445 122.820 -0.466 0.000 2.218 187 A HA 0.224 4.543 4.320 -0.002 0.000 0.209 187 A C 1.502 178.546 177.584 -0.900 0.000 1.168 187 A CA 0.832 52.282 52.037 -0.978 0.000 0.804 187 A CB -0.062 18.159 19.000 -1.299 0.000 0.834 187 A HN 0.286 nan 8.150 nan 0.000 0.482 188 G N -0.507 107.982 108.800 -0.518 0.000 2.246 188 G HA2 -0.092 3.866 3.960 -0.002 0.000 0.273 188 G HA3 -0.092 3.866 3.960 -0.002 0.000 0.273 188 G C 0.241 174.885 174.900 -0.426 0.000 1.055 188 G CA 0.775 45.645 45.100 -0.383 0.000 0.851 188 G HN 1.702 nan 8.290 nan 0.000 0.500 189 V N -3.634 116.002 119.914 -0.465 0.000 3.164 189 V HA 1.018 5.136 4.120 -0.002 0.000 0.313 189 V C -0.137 175.845 176.094 -0.186 0.000 1.188 189 V CA -0.420 61.639 62.300 -0.401 0.000 1.058 189 V CB 2.338 33.757 31.823 -0.674 0.000 1.110 189 V HN 0.527 nan 8.190 nan 0.000 0.453 190 D N -1.553 118.819 120.400 -0.048 0.000 2.732 190 D HA 0.342 4.981 4.640 -0.002 0.000 0.292 190 D C 0.387 176.743 176.300 0.093 0.000 1.135 190 D CA -0.622 53.385 54.000 0.012 0.000 1.071 190 D CB 1.356 42.161 40.800 0.008 0.000 1.457 190 D HN 0.560 nan 8.370 nan 0.000 0.547 191 E N -0.892 119.346 120.200 0.063 0.000 2.338 191 E HA -0.186 4.163 4.350 -0.002 0.000 0.197 191 E C 1.391 178.036 176.600 0.075 0.000 1.007 191 E CA 0.832 57.273 56.400 0.067 0.000 0.849 191 E CB 0.144 29.866 29.700 0.037 0.000 0.774 191 E HN 0.369 nan 8.360 nan 0.000 0.506 192 Q N -0.039 119.812 119.800 0.086 0.000 2.083 192 Q HA -0.166 4.173 4.340 -0.002 0.000 0.198 192 Q C 1.623 177.685 176.000 0.104 0.000 0.969 192 Q CA 1.407 57.255 55.803 0.076 0.000 0.838 192 Q CB -0.281 28.501 28.738 0.074 0.000 0.900 192 Q HN 0.398 nan 8.270 nan 0.000 0.436 193 W N -0.016 121.275 121.300 -0.015 0.000 2.363 193 W HA -0.124 4.535 4.660 -0.002 0.000 0.296 193 W C 1.331 177.850 176.519 0.001 0.000 1.212 193 W CA 1.220 58.562 57.345 -0.006 0.000 1.260 193 W CB -0.116 29.335 29.460 -0.015 0.000 1.131 193 W HN 0.173 nan 8.180 nan 0.000 0.530 194 L N 0.566 121.882 121.223 0.154 0.000 1.994 194 L HA -0.251 4.087 4.340 -0.002 0.000 0.208 194 L C 2.520 179.312 176.870 -0.130 0.000 1.071 194 L CA 1.798 56.641 54.840 0.005 0.000 0.745 194 L CB -0.771 41.345 42.059 0.095 0.000 0.892 194 L HN -0.114 nan 8.230 nan 0.000 0.431 195 K N -0.645 119.713 120.400 -0.070 0.000 2.211 195 K HA -0.175 4.144 4.320 -0.002 0.000 0.203 195 K C 2.096 178.625 176.600 -0.118 0.000 1.050 195 K CA 0.994 57.236 56.287 -0.075 0.000 0.945 195 K CB -0.008 32.472 32.500 -0.033 0.000 0.732 195 K HN 0.408 nan 8.250 nan 0.000 0.451 196 Q N 0.295 119.995 119.800 -0.165 0.000 2.123 196 Q HA -0.110 4.228 4.340 -0.002 0.000 0.199 196 Q C 1.677 177.511 176.000 -0.276 0.000 0.966 196 Q CA 0.920 56.606 55.803 -0.195 0.000 0.845 196 Q CB 0.235 28.858 28.738 -0.191 0.000 0.907 196 Q HN 0.223 nan 8.270 nan 0.000 0.439 197 E N -0.112 119.826 120.200 -0.436 0.000 2.299 197 E HA -0.054 4.295 4.350 -0.002 0.000 0.193 197 E C 1.918 178.366 176.600 -0.255 0.000 0.998 197 E CA 0.466 56.598 56.400 -0.448 0.000 0.851 197 E CB 0.150 29.369 29.700 -0.801 0.000 0.795 197 E HN 0.357 nan 8.360 nan 0.000 0.492 198 M N 0.566 120.050 119.600 -0.195 0.000 2.086 198 M HA -0.123 4.355 4.480 -0.002 0.000 0.261 198 M C 2.013 178.255 176.300 -0.097 0.000 1.067 198 M CA 1.365 56.594 55.300 -0.117 0.000 1.116 198 M CB -0.778 31.773 32.600 -0.081 0.000 1.348 198 M HN -0.049 nan 8.290 nan 0.000 0.407 199 K N -0.135 120.206 120.400 -0.099 0.000 2.288 199 K HA -0.118 4.201 4.320 -0.002 0.000 0.201 199 K C 1.999 178.553 176.600 -0.076 0.000 1.048 199 K CA 0.719 56.961 56.287 -0.075 0.000 0.956 199 K CB 0.026 32.486 32.500 -0.067 0.000 0.746 199 K HN 0.242 nan 8.250 nan 0.000 0.461 200 K N 0.836 121.174 120.400 -0.102 0.000 2.217 200 K HA -0.061 4.258 4.320 -0.002 0.000 0.202 200 K C 0.907 177.465 176.600 -0.071 0.000 1.051 200 K CA 1.027 57.261 56.287 -0.089 0.000 0.952 200 K CB 0.317 32.747 32.500 -0.117 0.000 0.736 200 K HN -0.093 nan 8.250 nan 0.000 0.453 201 K N 0.541 120.895 120.400 -0.076 0.000 2.593 201 K HA 0.100 4.418 4.320 -0.002 0.000 0.208 201 K C -0.652 175.919 176.600 -0.050 0.000 1.051 201 K CA -0.086 56.165 56.287 -0.060 0.000 1.111 201 K CB 0.489 32.947 32.500 -0.070 0.000 0.849 201 K HN 0.129 nan 8.250 nan 0.000 0.479 202 N N 1.128 119.801 118.700 -0.046 0.000 2.735 202 N HA -0.190 4.549 4.740 -0.002 0.000 0.248 202 N C -1.011 174.481 175.510 -0.030 0.000 1.083 202 N CA 0.716 53.746 53.050 -0.034 0.000 0.703 202 N CB -1.243 37.229 38.487 -0.026 0.000 1.005 202 N HN 0.311 nan 8.380 nan 0.000 0.550 203 I N -1.210 119.338 120.570 -0.037 0.000 2.525 203 I HA 0.268 4.437 4.170 -0.002 0.000 0.301 203 I C 1.110 177.214 176.117 -0.022 0.000 0.992 203 I CA -0.598 60.687 61.300 -0.027 0.000 1.162 203 I CB 1.757 39.737 38.000 -0.034 0.000 1.332 203 I HN -0.056 nan 8.210 nan 0.000 0.458 204 D N 2.127 122.522 120.400 -0.008 0.000 2.840 204 D HA 0.118 4.757 4.640 -0.002 0.000 0.277 204 D C 0.148 176.447 176.300 -0.001 0.000 1.066 204 D CA 0.853 54.850 54.000 -0.006 0.000 0.979 204 D CB 0.574 41.374 40.800 -0.000 0.000 1.157 204 D HN 0.328 nan 8.370 nan 0.000 0.466 205 K N -0.384 120.022 120.400 0.010 0.000 2.303 205 K HA 0.334 4.652 4.320 -0.002 0.000 0.233 205 K C 0.551 177.165 176.600 0.022 0.000 1.046 205 K CA -0.181 56.115 56.287 0.015 0.000 0.895 205 K CB 0.971 33.484 32.500 0.022 0.000 1.220 205 K HN 0.003 nan 8.250 nan 0.000 0.470 206 T N -2.426 112.144 114.554 0.027 0.000 3.107 206 T HA 0.001 4.349 4.350 -0.002 0.000 0.249 206 T C 0.840 175.580 174.700 0.066 0.000 1.096 206 T CA 0.105 62.225 62.100 0.034 0.000 1.012 206 T CB -0.048 68.836 68.868 0.027 0.000 0.977 206 T HN 0.609 nan 8.240 nan 0.000 0.527 207 E N 0.787 121.037 120.200 0.082 0.000 2.474 207 E HA 0.051 4.400 4.350 -0.002 0.000 0.195 207 E C 0.208 176.938 176.600 0.217 0.000 1.039 207 E CA 0.021 56.503 56.400 0.136 0.000 0.881 207 E CB -0.089 29.661 29.700 0.083 0.000 0.970 207 E HN 0.375 nan 8.360 nan 0.000 0.486 208 D N 1.206 121.708 120.400 0.169 0.000 2.317 208 D HA 0.012 4.651 4.640 -0.002 0.000 0.211 208 D C 0.354 176.803 176.300 0.247 0.000 0.966 208 D CA 0.396 54.528 54.000 0.220 0.000 0.876 208 D CB 0.459 41.320 40.800 0.102 0.000 0.927 208 D HN 0.008 nan 8.370 nan 0.000 0.519 209 V N 2.232 122.218 119.914 0.120 0.000 2.383 209 V HA 0.102 4.221 4.120 -0.002 0.000 0.275 209 V C 1.169 177.148 176.094 -0.191 0.000 1.036 209 V CA -0.457 61.819 62.300 -0.040 0.000 0.889 209 V CB 1.799 33.603 31.823 -0.032 0.000 0.985 209 V HN -0.067 nan 8.190 nan 0.000 0.459 210 L N 5.206 126.152 121.223 -0.460 0.000 2.095 210 L HA 0.350 4.689 4.340 -0.002 0.000 0.204 210 L C 0.223 177.056 176.870 -0.062 0.000 1.080 210 L CA 1.748 56.247 54.840 -0.568 0.000 0.759 210 L CB 0.064 41.702 42.059 -0.702 0.000 0.914 210 L HN 0.549 nan 8.230 nan 0.000 0.439 211 F N -0.008 119.843 119.950 -0.164 0.000 2.596 211 F HA 0.672 5.198 4.527 -0.002 0.000 0.311 211 F C -1.140 174.655 175.800 -0.008 0.000 1.116 211 F CA -0.506 57.467 58.000 -0.046 0.000 0.957 211 F CB 1.323 40.319 39.000 -0.006 0.000 1.250 211 F HN -0.076 nan 8.300 nan 0.000 0.444 212 A N 4.781 127.179 122.820 -0.703 0.000 2.427 212 A HA 0.675 4.993 4.320 -0.002 0.000 0.298 212 A C -1.587 175.642 177.584 -0.591 0.000 1.036 212 A CA -0.538 51.194 52.037 -0.508 0.000 0.701 212 A CB 1.407 20.299 19.000 -0.180 0.000 1.250 212 A HN 0.843 nan 8.150 nan 0.000 0.412 213 E N 1.395 121.409 120.200 -0.310 0.000 2.293 213 E HA 0.532 4.881 4.350 -0.002 0.000 0.270 213 E C -1.324 175.392 176.600 0.194 0.000 0.879 213 E CA -0.670 55.687 56.400 -0.073 0.000 0.756 213 E CB 1.572 31.244 29.700 -0.046 0.000 1.208 213 E HN 0.650 nan 8.360 nan 0.000 0.428 214 W N 3.617 124.947 121.300 0.050 0.000 2.390 214 W HA 0.419 5.078 4.660 -0.002 0.000 0.312 214 W C -1.217 175.362 176.519 0.101 0.000 1.123 214 W CA -0.367 57.025 57.345 0.078 0.000 1.202 214 W CB 0.989 30.436 29.460 -0.020 0.000 1.251 214 W HN 0.738 nan 8.180 nan 0.000 0.511 215 H N 4.144 122.806 119.070 -0.679 0.000 2.667 215 H HA 0.180 4.734 4.556 -0.002 0.000 0.353 215 H C 1.162 175.810 175.328 -1.133 0.000 1.072 215 H CA -0.538 55.044 56.048 -0.777 0.000 1.214 215 H CB 1.923 31.481 29.762 -0.339 0.000 1.600 215 H HN 0.526 nan 8.280 nan 0.000 0.527 216 K N 2.821 122.359 120.400 -1.436 0.000 2.077 216 K HA -0.192 4.127 4.320 -0.002 0.000 0.213 216 K C 0.011 176.387 176.600 -0.373 0.000 1.051 216 K CA 2.365 58.107 56.287 -0.908 0.000 0.929 216 K CB -0.028 32.124 32.500 -0.581 0.000 0.715 216 K HN 0.688 nan 8.250 nan 0.000 0.451 217 N N -0.115 118.494 118.700 -0.151 0.000 2.389 217 N HA 0.175 4.914 4.740 -0.002 0.000 0.260 217 N C -1.374 174.148 175.510 0.021 0.000 1.191 217 N CA -0.244 52.796 53.050 -0.016 0.000 0.885 217 N CB 0.764 39.263 38.487 0.019 0.000 1.162 217 N HN 0.061 nan 8.380 nan 0.000 0.512 218 K N 0.452 120.845 120.400 -0.011 0.000 2.512 218 K HA 0.426 4.745 4.320 -0.002 0.000 0.263 218 K C -2.591 174.017 176.600 0.014 0.000 0.966 218 K CA -1.809 54.471 56.287 -0.011 0.000 0.851 218 K CB 2.039 34.506 32.500 -0.055 0.000 1.395 218 K HN -0.094 nan 8.250 nan 0.000 0.440 219 P HA 0.025 nan 4.420 nan 0.000 0.271 219 P C -0.686 176.702 177.300 0.145 0.000 1.233 219 P CA -0.608 62.554 63.100 0.103 0.000 0.789 219 P CB 0.468 32.215 31.700 0.080 0.000 0.951 220 L N 2.185 123.529 121.223 0.202 0.000 2.462 220 L HA 0.107 4.446 4.340 -0.002 0.000 0.272 220 L C -0.378 176.599 176.870 0.178 0.000 1.166 220 L CA -0.114 54.871 54.840 0.241 0.000 0.880 220 L CB -0.661 41.545 42.059 0.244 0.000 1.142 220 L HN 0.244 nan 8.230 nan 0.000 0.473 221 Y N 4.290 124.620 120.300 0.049 0.000 2.320 221 Y HA 0.582 5.131 4.550 -0.002 0.000 0.334 221 Y C -0.137 175.755 175.900 -0.014 0.000 1.055 221 Y CA -0.306 57.808 58.100 0.024 0.000 1.143 221 Y CB 1.095 39.580 38.460 0.043 0.000 1.193 221 Y HN 0.761 nan 8.280 nan 0.000 0.477 222 T N 3.212 117.472 114.554 -0.491 0.000 2.921 222 T HA 0.608 4.957 4.350 -0.002 0.000 0.297 222 T C -1.541 172.905 174.700 -0.422 0.000 1.013 222 T CA -0.889 61.004 62.100 -0.345 0.000 0.990 222 T CB 0.998 69.752 68.868 -0.189 0.000 1.023 222 T HN 0.369 nan 8.240 nan 0.000 0.447 223 V N 3.806 123.590 119.914 -0.217 0.000 2.334 223 V HA 0.539 4.658 4.120 -0.002 0.000 0.281 223 V C 1.016 177.041 176.094 -0.114 0.000 1.016 223 V CA -0.723 61.498 62.300 -0.132 0.000 0.832 223 V CB 1.113 32.947 31.823 0.018 0.000 0.999 223 V HN 1.207 nan 8.190 nan 0.000 0.439 224 T N 1.225 115.720 114.554 -0.099 0.000 2.828 224 T HA 0.268 4.617 4.350 -0.002 0.000 0.290 224 T C 0.933 175.597 174.700 -0.060 0.000 1.019 224 T CA -0.050 62.011 62.100 -0.066 0.000 1.031 224 T CB 0.688 69.551 68.868 -0.008 0.000 1.001 224 T HN 0.388 nan 8.240 nan 0.000 0.531 225 Y N 0.314 120.622 120.300 0.013 0.000 2.274 225 Y HA -0.024 4.525 4.550 -0.002 0.000 0.290 225 Y C 2.726 178.632 175.900 0.009 0.000 1.145 225 Y CA 1.492 59.601 58.100 0.016 0.000 1.203 225 Y CB -0.423 38.046 38.460 0.015 0.000 0.984 225 Y HN 0.801 nan 8.280 nan 0.000 0.533 226 E N -0.178 120.113 120.200 0.151 0.000 2.058 226 E HA -0.293 4.056 4.350 -0.002 0.000 0.194 226 E C 1.914 178.545 176.600 0.052 0.000 0.997 226 E CA 1.459 57.908 56.400 0.081 0.000 0.801 226 E CB -0.221 29.509 29.700 0.051 0.000 0.746 226 E HN 0.561 nan 8.360 nan 0.000 0.450 227 Q N -0.160 119.657 119.800 0.029 0.000 2.488 227 Q HA -0.064 4.274 4.340 -0.002 0.000 0.211 227 Q C 1.836 177.845 176.000 0.016 0.000 0.967 227 Q CA 1.111 56.919 55.803 0.009 0.000 0.926 227 Q CB 0.263 28.990 28.738 -0.019 0.000 0.992 227 Q HN 0.177 nan 8.270 nan 0.000 0.506 228 S N -1.459 114.259 115.700 0.029 0.000 2.505 228 S HA 0.127 4.596 4.470 -0.002 0.000 0.216 228 S C 1.486 176.110 174.600 0.041 0.000 1.018 228 S CA -0.448 57.769 58.200 0.028 0.000 0.911 228 S CB 0.289 63.501 63.200 0.020 0.000 0.818 228 S HN 0.207 nan 8.310 nan 0.000 0.497 229 R N 1.756 122.286 120.500 0.051 0.000 2.075 229 R HA 0.208 4.547 4.340 -0.002 0.000 0.226 229 R C 1.169 177.486 176.300 0.028 0.000 1.114 229 R CA 0.647 56.772 56.100 0.042 0.000 0.972 229 R CB -0.611 29.715 30.300 0.044 0.000 0.869 229 R HN 0.262 nan 8.270 nan 0.000 0.437 230 S N 0.000 115.715 115.700 0.025 0.000 2.498 230 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 230 S CA 0.000 58.211 58.200 0.019 0.000 1.107 230 S CB 0.000 63.210 63.200 0.017 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517