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 2jg8_1_F DATA FIRST_RESID 89 DATA SEQUENCE KFQSVFTVTR QTHQPPAPNS LIRFNAVLTN PQGDYDTSTG KFTCKVPGLY DATA SEQUENCE YFVYHASHTA NLcVLLYRSG VKVVTFcGHT SKTNQVNSGG VLLRLQVGEE DATA SEQUENCE VWLAVNDYYD MVGIQGSDSV FSGFLLFPD 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 89 K HA 0.000 nan 4.320 nan 0.000 0.191 89 K C 0.000 176.714 176.600 0.190 0.000 0.988 89 K CA 0.000 56.412 56.287 0.209 0.000 0.838 89 K CB 0.000 32.590 32.500 0.150 0.000 1.064 90 F N 1.249 121.230 119.950 0.051 0.000 2.668 90 F HA 0.151 4.748 4.527 0.116 0.000 0.297 90 F C 0.676 176.510 175.800 0.057 0.000 1.124 90 F CA -0.088 57.944 58.000 0.055 0.000 1.353 90 F CB 0.828 39.853 39.000 0.043 0.000 0.992 90 F HN 0.090 nan 8.300 nan 0.000 0.524 91 Q N -0.173 119.739 119.800 0.186 0.000 2.572 91 Q HA 0.566 4.976 4.340 0.117 0.000 0.284 91 Q C -0.807 175.283 176.000 0.151 0.000 1.091 91 Q CA -0.751 55.130 55.803 0.130 0.000 0.840 91 Q CB 2.133 30.933 28.738 0.103 0.000 1.433 91 Q HN -0.038 nan 8.270 nan 0.000 0.471 92 S N 0.067 115.865 115.700 0.164 0.000 2.652 92 S HA 0.545 5.085 4.470 0.117 0.000 0.273 92 S C -1.960 172.832 174.600 0.319 0.000 1.172 92 S CA -0.498 57.882 58.200 0.299 0.000 1.009 92 S CB 1.013 64.524 63.200 0.519 0.000 1.094 92 S HN 0.376 nan 8.310 nan 0.000 0.471 93 V N 6.732 126.841 119.914 0.325 0.000 2.969 93 V HA 0.941 5.131 4.120 0.117 0.000 0.304 93 V C -1.920 174.368 176.094 0.322 0.000 1.192 93 V CA -0.695 61.752 62.300 0.244 0.000 0.962 93 V CB 1.882 33.770 31.823 0.107 0.000 1.045 93 V HN 0.973 nan 8.190 nan 0.000 0.428 94 F N 2.085 122.105 119.950 0.117 0.000 2.654 94 F HA 0.890 5.472 4.527 0.091 0.000 0.308 94 F C -0.876 174.904 175.800 -0.033 0.000 1.108 94 F CA -0.581 57.448 58.000 0.048 0.000 0.957 94 F CB 2.041 41.083 39.000 0.071 0.000 1.309 94 F HN 0.326 nan 8.300 nan 0.000 0.446 95 T N 2.781 117.383 114.554 0.079 0.000 2.937 95 T HA 0.629 5.049 4.350 0.117 0.000 0.297 95 T C -0.941 173.812 174.700 0.089 0.000 0.991 95 T CA -0.611 61.489 62.100 0.000 0.000 0.990 95 T CB 1.432 70.291 68.868 -0.016 0.000 0.991 95 T HN 0.937 nan 8.240 nan 0.000 0.440 96 V N 0.807 120.747 119.914 0.043 0.000 3.046 96 V HA 1.011 5.201 4.120 0.117 0.000 0.316 96 V C -0.238 175.945 176.094 0.148 0.000 1.104 96 V CA -0.733 61.585 62.300 0.031 0.000 1.006 96 V CB 2.027 33.713 31.823 -0.228 0.000 1.058 96 V HN 0.784 nan 8.190 nan 0.000 0.440 97 T N 1.015 115.754 114.554 0.309 0.000 2.896 97 T HA 0.531 4.951 4.350 0.117 0.000 0.297 97 T C -0.890 174.078 174.700 0.446 0.000 1.108 97 T CA -0.763 61.598 62.100 0.435 0.000 1.004 97 T CB 2.002 71.018 68.868 0.246 0.000 1.159 97 T HN 1.008 nan 8.240 nan 0.000 0.499 98 R N 2.732 123.432 120.500 0.334 0.000 2.204 98 R HA 0.340 4.750 4.340 0.117 0.000 0.341 98 R C -0.355 175.995 176.300 0.084 0.000 1.035 98 R CA -0.297 55.838 56.100 0.058 0.000 0.887 98 R CB 0.469 30.637 30.300 -0.221 0.000 1.114 98 R HN 0.569 nan 8.270 nan 0.000 0.473 99 Q N 3.347 123.198 119.800 0.086 0.000 2.569 99 Q HA 0.195 4.605 4.340 0.117 0.000 0.226 99 Q C -1.321 174.718 176.000 0.064 0.000 1.136 99 Q CA -0.075 55.775 55.803 0.079 0.000 0.947 99 Q CB 1.156 29.943 28.738 0.082 0.000 1.218 99 Q HN 0.591 nan 8.270 nan 0.000 0.547 100 T N 0.404 115.000 114.554 0.071 0.000 2.831 100 T HA 0.100 4.520 4.350 0.117 0.000 0.333 100 T C -0.888 173.895 174.700 0.138 0.000 1.684 100 T CA -0.474 61.675 62.100 0.082 0.000 1.049 100 T CB 1.098 69.994 68.868 0.046 0.000 1.518 100 T HN 0.633 nan 8.240 nan 0.000 0.491 101 H N 1.595 120.677 119.070 0.020 0.000 2.639 101 H HA 0.461 5.086 4.556 0.114 0.000 0.267 101 H C 0.714 176.058 175.328 0.027 0.000 0.958 101 H CA 0.684 56.746 56.048 0.024 0.000 1.221 101 H CB 0.489 30.265 29.762 0.022 0.000 1.446 101 H HN 0.532 nan 8.280 nan 0.000 0.512 102 Q N 2.289 122.087 119.800 -0.003 0.000 2.352 102 Q HA 0.211 4.621 4.340 0.117 0.000 0.260 102 Q C -2.181 173.813 176.000 -0.011 0.000 0.976 102 Q CA -1.899 53.877 55.803 -0.046 0.000 0.881 102 Q CB 0.759 29.486 28.738 -0.018 0.000 1.235 102 Q HN 0.331 nan 8.270 nan 0.000 0.419 103 P HA 0.303 nan 4.420 nan 0.000 0.280 103 P C -2.548 174.786 177.300 0.058 0.000 1.272 103 P CA -1.845 61.298 63.100 0.073 0.000 0.819 103 P CB -0.264 31.544 31.700 0.181 0.000 1.122 104 P HA 0.160 nan 4.420 nan 0.000 0.271 104 P C -0.471 176.782 177.300 -0.078 0.000 1.233 104 P CA -0.140 62.957 63.100 -0.006 0.000 0.789 104 P CB 0.008 31.712 31.700 0.007 0.000 0.951 105 A N 2.618 125.351 122.820 -0.145 0.000 2.445 105 A HA 0.377 4.767 4.320 0.117 0.000 0.242 105 A C -2.121 175.294 177.584 -0.282 0.000 1.075 105 A CA -1.091 50.790 52.037 -0.261 0.000 0.777 105 A CB -1.342 17.553 19.000 -0.175 0.000 1.013 105 A HN 0.399 nan 8.150 nan 0.000 0.493 106 P HA 0.024 nan 4.420 nan 0.000 0.266 106 P C -0.268 176.973 177.300 -0.098 0.000 1.195 106 P CA 0.220 63.171 63.100 -0.247 0.000 0.768 106 P CB 0.186 31.728 31.700 -0.263 0.000 0.838 107 N N -0.837 117.854 118.700 -0.015 0.000 2.725 107 N HA -0.144 4.666 4.740 0.117 0.000 0.251 107 N C -0.446 175.048 175.510 -0.028 0.000 1.031 107 N CA 1.246 54.292 53.050 -0.007 0.000 0.720 107 N CB -1.436 37.038 38.487 -0.021 0.000 0.930 107 N HN 0.600 nan 8.380 nan 0.000 0.543 108 S N -1.356 114.331 115.700 -0.021 0.000 2.632 108 S HA 0.642 5.182 4.470 0.117 0.000 0.289 108 S C -0.017 174.577 174.600 -0.009 0.000 1.115 108 S CA -1.107 57.066 58.200 -0.046 0.000 0.889 108 S CB 2.794 65.950 63.200 -0.074 0.000 1.116 108 S HN 0.290 nan 8.310 nan 0.000 0.486 109 L N 1.808 123.002 121.223 -0.049 0.000 2.490 109 L HA 0.421 4.831 4.340 0.117 0.000 0.274 109 L C -0.799 176.084 176.870 0.021 0.000 1.201 109 L CA -0.481 54.357 54.840 -0.003 0.000 0.869 109 L CB 0.023 41.961 42.059 -0.202 0.000 1.123 109 L HN 0.651 nan 8.230 nan 0.000 0.484 110 I N 5.912 126.540 120.570 0.096 0.000 2.337 110 I HA 0.249 4.489 4.170 0.117 0.000 0.291 110 I C 0.210 176.380 176.117 0.088 0.000 1.046 110 I CA -0.228 61.085 61.300 0.023 0.000 1.324 110 I CB 0.517 38.508 38.000 -0.015 0.000 1.409 110 I HN 0.581 nan 8.210 nan 0.000 0.494 111 R N 5.770 126.265 120.500 -0.010 0.000 2.254 111 R HA 0.406 4.816 4.340 0.117 0.000 0.318 111 R C -1.228 175.079 176.300 0.012 0.000 1.031 111 R CA -0.468 55.701 56.100 0.114 0.000 0.905 111 R CB 0.878 31.211 30.300 0.056 0.000 1.050 111 R HN 0.368 nan 8.270 nan 0.000 0.456 112 F N 3.745 123.886 119.950 0.319 0.000 2.334 112 F HA 0.144 4.727 4.527 0.093 0.000 0.367 112 F C 1.372 177.316 175.800 0.240 0.000 1.115 112 F CA -0.777 57.362 58.000 0.232 0.000 1.116 112 F CB 0.787 39.877 39.000 0.151 0.000 1.230 112 F HN 0.532 nan 8.300 nan 0.000 0.484 113 N N 1.657 120.509 118.700 0.253 0.000 2.446 113 N HA 0.080 4.890 4.740 0.117 0.000 0.179 113 N C 0.210 175.830 175.510 0.183 0.000 1.054 113 N CA 0.275 53.443 53.050 0.196 0.000 0.905 113 N CB 0.227 38.782 38.487 0.113 0.000 0.973 113 N HN 0.392 nan 8.380 nan 0.000 0.448 114 A N 0.650 123.585 122.820 0.192 0.000 2.337 114 A HA 0.650 5.040 4.320 0.117 0.000 0.329 114 A C -0.780 176.899 177.584 0.158 0.000 1.146 114 A CA -0.631 51.498 52.037 0.153 0.000 0.800 114 A CB 1.781 20.860 19.000 0.132 0.000 1.220 114 A HN -0.015 nan 8.150 nan 0.000 0.472 115 V N 3.973 123.966 119.914 0.130 0.000 2.417 115 V HA 0.249 4.439 4.120 0.117 0.000 0.291 115 V C 0.827 176.982 176.094 0.101 0.000 1.024 115 V CA -0.227 62.146 62.300 0.123 0.000 0.861 115 V CB 1.258 33.156 31.823 0.125 0.000 0.985 115 V HN 0.934 nan 8.190 nan 0.000 0.436 116 L N 2.575 123.855 121.223 0.095 0.000 2.145 116 L HA 0.235 4.645 4.340 0.117 0.000 0.201 116 L C 1.020 177.932 176.870 0.070 0.000 1.075 116 L CA 1.046 55.930 54.840 0.074 0.000 0.773 116 L CB 0.195 42.291 42.059 0.063 0.000 0.936 116 L HN 0.705 nan 8.230 nan 0.000 0.451 117 T N -0.997 113.609 114.554 0.087 0.000 2.932 117 T HA 0.397 4.817 4.350 0.117 0.000 0.318 117 T C -1.384 173.408 174.700 0.153 0.000 1.265 117 T CA -0.463 61.693 62.100 0.094 0.000 1.036 117 T CB 1.330 70.235 68.868 0.063 0.000 1.209 117 T HN 0.097 nan 8.240 nan 0.000 0.484 118 N N 3.429 122.222 118.700 0.155 0.000 2.861 118 N HA 0.259 5.069 4.740 0.117 0.000 0.203 118 N C -2.262 173.339 175.510 0.152 0.000 1.339 118 N CA -0.829 52.344 53.050 0.204 0.000 1.208 118 N CB 0.919 39.526 38.487 0.199 0.000 1.579 118 N HN 0.352 nan 8.380 nan 0.000 0.583 119 P HA -0.014 nan 4.420 nan 0.000 0.225 119 P C 0.603 177.961 177.300 0.096 0.000 1.156 119 P CA 1.044 64.204 63.100 0.101 0.000 0.787 119 P CB 0.538 32.291 31.700 0.088 0.000 0.802 120 Q N -1.012 118.859 119.800 0.119 0.000 2.392 120 Q HA 0.313 4.723 4.340 0.117 0.000 0.203 120 Q C 1.433 177.469 176.000 0.061 0.000 0.917 120 Q CA 0.800 56.658 55.803 0.092 0.000 0.939 120 Q CB -0.582 28.225 28.738 0.115 0.000 1.063 120 Q HN 0.250 nan 8.270 nan 0.000 0.516 121 G N 0.742 109.587 108.800 0.076 0.000 2.160 121 G HA2 -0.310 3.720 3.960 0.117 0.000 0.251 121 G HA3 -0.310 3.720 3.960 0.117 0.000 0.251 121 G C 0.336 175.225 174.900 -0.018 0.000 1.008 121 G CA 0.521 45.643 45.100 0.038 0.000 0.724 121 G HN 0.305 nan 8.290 nan 0.000 0.514 122 D N -1.320 119.083 120.400 0.004 0.000 2.178 122 D HA -0.011 4.699 4.640 0.117 0.000 0.202 122 D C 0.986 177.135 176.300 -0.252 0.000 0.974 122 D CA 0.774 54.678 54.000 -0.161 0.000 0.841 122 D CB 0.040 40.824 40.800 -0.027 0.000 0.953 122 D HN 0.596 nan 8.370 nan 0.000 0.478 123 Y N 1.486 121.618 120.300 -0.281 0.000 2.350 123 Y HA 0.183 4.794 4.550 0.101 0.000 0.340 123 Y C -0.296 175.502 175.900 -0.169 0.000 1.006 123 Y CA -0.823 57.050 58.100 -0.378 0.000 1.166 123 Y CB 0.747 38.747 38.460 -0.767 0.000 1.168 123 Y HN -0.306 nan 8.280 nan 0.000 0.502 124 D N 4.309 124.385 120.400 -0.541 0.000 2.396 124 D HA 0.048 4.758 4.640 0.117 0.000 0.225 124 D C 1.044 177.161 176.300 -0.304 0.000 1.121 124 D CA 0.013 53.829 54.000 -0.306 0.000 0.853 124 D CB 1.276 41.913 40.800 -0.272 0.000 1.043 124 D HN 0.798 nan 8.370 nan 0.000 0.500 125 T N -0.011 114.549 114.554 0.009 0.000 3.007 125 T HA -0.167 4.253 4.350 0.117 0.000 0.270 125 T C 1.731 176.461 174.700 0.050 0.000 1.107 125 T CA 1.325 63.520 62.100 0.158 0.000 1.118 125 T CB -0.122 68.880 68.868 0.224 0.000 0.889 125 T HN 0.264 nan 8.240 nan 0.000 0.506 126 S N 1.610 117.296 115.700 -0.022 0.000 2.436 126 S HA -0.065 4.474 4.470 0.117 0.000 0.228 126 S C 2.138 176.694 174.600 -0.074 0.000 1.014 126 S CA 1.061 59.239 58.200 -0.036 0.000 0.950 126 S CB -0.824 62.350 63.200 -0.042 0.000 0.784 126 S HN 0.781 nan 8.310 nan 0.000 0.504 127 T N -3.888 110.589 114.554 -0.128 0.000 2.969 127 T HA 0.510 4.929 4.350 0.117 0.000 0.250 127 T C 1.575 176.167 174.700 -0.181 0.000 1.021 127 T CA 0.748 62.748 62.100 -0.166 0.000 1.003 127 T CB -0.052 68.695 68.868 -0.201 0.000 1.040 127 T HN 1.258 nan 8.240 nan 0.000 0.492 128 G N 1.586 110.267 108.800 -0.197 0.000 2.136 128 G HA2 -0.205 3.825 3.960 0.117 0.000 0.242 128 G HA3 -0.205 3.825 3.960 0.117 0.000 0.242 128 G C -0.211 174.559 174.900 -0.217 0.000 0.989 128 G CA 0.162 45.202 45.100 -0.099 0.000 0.682 128 G HN 0.703 nan 8.290 nan 0.000 0.522 129 K N -0.501 119.638 120.400 -0.435 0.000 2.270 129 K HA 0.584 4.974 4.320 0.117 0.000 0.255 129 K C -0.593 175.813 176.600 -0.323 0.000 0.936 129 K CA -1.054 55.114 56.287 -0.198 0.000 0.809 129 K CB 1.912 34.340 32.500 -0.120 0.000 1.131 129 K HN 0.124 nan 8.250 nan 0.000 0.427 130 F N 1.801 121.667 119.950 -0.140 0.000 2.456 130 F HA 0.191 4.780 4.527 0.104 0.000 0.358 130 F C -0.415 175.357 175.800 -0.046 0.000 1.095 130 F CA 0.412 58.342 58.000 -0.117 0.000 1.216 130 F CB 0.947 39.972 39.000 0.041 0.000 1.125 130 F HN 0.310 nan 8.300 nan 0.000 0.549 131 T N 6.317 120.370 114.554 -0.834 0.000 2.812 131 T HA 0.174 4.594 4.350 0.117 0.000 0.282 131 T C -1.037 173.118 174.700 -0.908 0.000 0.990 131 T CA -0.515 61.218 62.100 -0.613 0.000 0.960 131 T CB 0.853 69.533 68.868 -0.313 0.000 0.948 131 T HN 0.844 nan 8.240 nan 0.000 0.438 132 C N 4.749 123.766 119.300 -0.472 0.000 2.651 132 C HA 0.250 4.779 4.460 0.117 0.000 0.410 132 C C 1.561 176.481 174.990 -0.117 0.000 1.372 132 C CA 0.085 58.978 59.018 -0.208 0.000 1.707 132 C CB -1.144 26.649 27.740 0.088 0.000 2.501 132 C HN 0.960 nan 8.230 nan 0.000 0.598 133 K N 3.321 123.682 120.400 -0.065 0.000 2.214 133 K HA 0.154 4.544 4.320 0.117 0.000 0.201 133 K C -0.003 176.616 176.600 0.032 0.000 1.049 133 K CA 0.702 56.971 56.287 -0.030 0.000 0.978 133 K CB 0.302 32.773 32.500 -0.049 0.000 0.842 133 K HN 0.557 nan 8.250 nan 0.000 0.474 134 V N 5.031 125.026 119.914 0.136 0.000 2.357 134 V HA 0.214 4.404 4.120 0.117 0.000 0.284 134 V C -2.378 173.887 176.094 0.284 0.000 1.018 134 V CA -2.137 60.254 62.300 0.151 0.000 0.841 134 V CB 1.201 33.103 31.823 0.131 0.000 0.991 134 V HN 0.108 nan 8.190 nan 0.000 0.437 135 P HA 0.554 nan 4.420 nan 0.000 0.274 135 P C 0.204 177.664 177.300 0.267 0.000 1.231 135 P CA 0.520 63.772 63.100 0.254 0.000 0.790 135 P CB 1.673 33.469 31.700 0.160 0.000 0.951 136 G N 0.642 109.633 108.800 0.317 0.000 2.339 136 G HA2 0.179 4.209 3.960 0.117 0.000 0.275 136 G HA3 0.179 4.209 3.960 0.117 0.000 0.275 136 G C -2.043 173.013 174.900 0.259 0.000 1.323 136 G CA -0.779 44.454 45.100 0.222 0.000 0.927 136 G HN 0.645 nan 8.290 nan 0.000 0.486 137 L N 0.453 121.754 121.223 0.130 0.000 2.276 137 L HA 0.803 5.213 4.340 0.117 0.000 0.286 137 L C -1.061 175.720 176.870 -0.148 0.000 1.061 137 L CA -0.579 54.329 54.840 0.114 0.000 0.807 137 L CB 0.470 42.653 42.059 0.205 0.000 1.177 137 L HN 0.532 nan 8.230 nan 0.000 0.429 138 Y N 3.971 124.202 120.300 -0.115 0.000 2.485 138 Y HA 0.411 5.028 4.550 0.112 0.000 0.345 138 Y C -0.999 174.620 175.900 -0.468 0.000 0.998 138 Y CA -0.283 57.581 58.100 -0.393 0.000 1.059 138 Y CB 1.679 39.794 38.460 -0.575 0.000 1.234 138 Y HN 0.485 nan 8.280 nan 0.000 0.461 139 Y N 3.174 122.995 120.300 -0.798 0.000 2.331 139 Y HA 0.601 5.223 4.550 0.120 0.000 0.338 139 Y C -1.853 173.400 175.900 -1.078 0.000 0.992 139 Y CA -2.034 55.585 58.100 -0.803 0.000 1.121 139 Y CB 0.500 38.447 38.460 -0.856 0.000 1.184 139 Y HN 0.450 nan 8.280 nan 0.000 0.469 140 F N 5.462 124.985 119.950 -0.711 0.000 2.495 140 F HA 0.706 5.298 4.527 0.108 0.000 0.327 140 F C -0.598 174.767 175.800 -0.724 0.000 1.103 140 F CA -1.092 56.556 58.000 -0.587 0.000 0.949 140 F CB 1.972 40.891 39.000 -0.134 0.000 1.142 140 F HN 0.341 nan 8.300 nan 0.000 0.457 141 V N 4.359 124.086 119.914 -0.312 0.000 3.048 141 V HA 0.656 4.846 4.120 0.117 0.000 0.303 141 V C -1.966 174.153 176.094 0.042 0.000 1.214 141 V CA -0.647 61.471 62.300 -0.304 0.000 0.984 141 V CB 2.216 33.721 31.823 -0.530 0.000 1.054 141 V HN 0.696 nan 8.190 nan 0.000 0.430 142 Y N 3.362 123.572 120.300 -0.151 0.000 2.581 142 Y HA 0.806 5.423 4.550 0.112 0.000 0.345 142 Y C -1.021 174.680 175.900 -0.331 0.000 1.036 142 Y CA -0.953 57.103 58.100 -0.072 0.000 1.042 142 Y CB 1.968 40.388 38.460 -0.067 0.000 1.289 142 Y HN 0.670 nan 8.280 nan 0.000 0.471 143 H N 1.975 121.159 119.070 0.191 0.000 3.078 143 H HA 0.710 5.333 4.556 0.113 0.000 0.319 143 H C -1.371 174.141 175.328 0.306 0.000 0.995 143 H CA -0.615 55.509 56.048 0.127 0.000 1.417 143 H CB 1.688 31.486 29.762 0.060 0.000 1.598 143 H HN 0.987 nan 8.280 nan 0.000 0.515 144 A N 3.066 126.154 122.820 0.447 0.000 2.319 144 A HA 0.498 4.888 4.320 0.117 0.000 0.310 144 A C -0.079 177.716 177.584 0.351 0.000 1.152 144 A CA -0.640 51.638 52.037 0.402 0.000 0.783 144 A CB 0.960 20.194 19.000 0.389 0.000 1.184 144 A HN 0.525 nan 8.150 nan 0.000 0.474 145 S N 2.898 118.760 115.700 0.269 0.000 2.565 145 S HA 0.592 5.132 4.470 0.117 0.000 0.274 145 S C -0.239 174.499 174.600 0.231 0.000 1.309 145 S CA -0.348 57.971 58.200 0.199 0.000 1.043 145 S CB 0.213 63.487 63.200 0.123 0.000 0.939 145 S HN 0.874 nan 8.310 nan 0.000 0.504 146 H N -0.506 118.602 119.070 0.064 0.000 3.046 146 H HA 0.423 5.048 4.556 0.115 0.000 0.363 146 H C -0.691 174.642 175.328 0.008 0.000 1.203 146 H CA -0.834 55.230 56.048 0.028 0.000 1.169 146 H CB 0.827 30.600 29.762 0.017 0.000 1.851 146 H HN 0.554 nan 8.280 nan 0.000 0.546 147 T N -0.744 113.828 114.554 0.031 0.000 3.091 147 T HA 0.666 5.086 4.350 0.117 0.000 0.277 147 T C 0.484 175.176 174.700 -0.012 0.000 0.996 147 T CA 0.261 62.343 62.100 -0.029 0.000 0.897 147 T CB 0.088 68.948 68.868 -0.014 0.000 1.109 147 T HN 0.846 nan 8.240 nan 0.000 0.534 148 A N 1.209 124.042 122.820 0.023 0.000 2.524 148 A HA 0.737 5.127 4.320 0.117 0.000 0.289 148 A C -1.186 176.364 177.584 -0.058 0.000 1.248 148 A CA -1.064 50.934 52.037 -0.064 0.000 0.712 148 A CB 0.511 19.415 19.000 -0.161 0.000 1.312 148 A HN 0.156 nan 8.150 nan 0.000 0.441 149 N N -0.057 118.456 118.700 -0.311 0.000 2.412 149 N HA 0.381 5.191 4.740 0.117 0.000 0.254 149 N C -0.912 174.371 175.510 -0.379 0.000 1.232 149 N CA 0.371 53.103 53.050 -0.529 0.000 0.880 149 N CB 0.662 38.355 38.487 -1.323 0.000 1.076 149 N HN 0.618 nan 8.380 nan 0.000 0.458 150 L N 2.694 123.701 121.223 -0.360 0.000 2.470 150 L HA 0.470 4.880 4.340 0.117 0.000 0.268 150 L C -1.492 175.332 176.870 -0.077 0.000 0.964 150 L CA -0.506 54.185 54.840 -0.249 0.000 0.839 150 L CB 1.296 43.079 42.059 -0.461 0.000 1.276 150 L HN 0.530 nan 8.230 nan 0.000 0.403 151 c N 4.082 122.732 118.600 0.083 0.000 2.382 151 c HA 0.842 5.482 4.570 0.117 0.000 0.327 151 c C -0.213 173.913 174.090 0.061 0.000 1.250 151 c CA -0.834 55.564 56.329 0.114 0.000 1.707 151 c CB 1.408 44.006 42.510 0.147 0.000 2.272 151 c HN 0.603 nan 8.230 nan 0.000 0.506 152 V N 4.625 124.572 119.914 0.056 0.000 2.495 152 V HA 0.516 4.706 4.120 0.117 0.000 0.298 152 V C -0.626 175.448 176.094 -0.034 0.000 1.031 152 V CA -0.423 61.841 62.300 -0.059 0.000 0.871 152 V CB 1.473 33.094 31.823 -0.336 0.000 0.988 152 V HN 0.597 nan 8.190 nan 0.000 0.432 153 L N 5.216 126.407 121.223 -0.054 0.000 2.307 153 L HA 0.588 4.998 4.340 0.117 0.000 0.284 153 L C -0.403 176.380 176.870 -0.145 0.000 1.023 153 L CA -0.131 54.650 54.840 -0.100 0.000 0.810 153 L CB 1.521 43.569 42.059 -0.018 0.000 1.231 153 L HN 0.576 nan 8.230 nan 0.000 0.423 154 L N 3.255 124.340 121.223 -0.231 0.000 2.282 154 L HA 0.536 4.946 4.340 0.117 0.000 0.288 154 L C -1.288 175.284 176.870 -0.496 0.000 1.033 154 L CA -0.179 54.494 54.840 -0.277 0.000 0.807 154 L CB 0.714 42.677 42.059 -0.161 0.000 1.209 154 L HN 0.423 nan 8.230 nan 0.000 0.423 155 Y N 4.390 124.281 120.300 -0.681 0.000 2.446 155 Y HA 0.573 5.192 4.550 0.115 0.000 0.338 155 Y C -0.140 175.226 175.900 -0.889 0.000 1.055 155 Y CA -0.557 56.980 58.100 -0.939 0.000 1.101 155 Y CB 1.609 39.040 38.460 -1.716 0.000 1.221 155 Y HN 0.481 nan 8.280 nan 0.000 0.460 156 R N 1.390 121.607 120.500 -0.471 0.000 2.483 156 R HA 0.299 4.709 4.340 0.117 0.000 0.303 156 R C -0.644 175.561 176.300 -0.158 0.000 0.987 156 R CA -0.180 55.741 56.100 -0.299 0.000 0.881 156 R CB 1.063 31.253 30.300 -0.183 0.000 1.177 156 R HN 0.878 nan 8.270 nan 0.000 0.451 157 S N 2.586 118.259 115.700 -0.045 0.000 3.549 157 S HA -0.224 4.316 4.470 0.117 0.000 0.366 157 S C 0.937 175.619 174.600 0.135 0.000 1.012 157 S CA 1.357 59.622 58.200 0.108 0.000 1.141 157 S CB -1.253 61.991 63.200 0.074 0.000 0.910 157 S HN 1.203 nan 8.310 nan 0.000 0.471 158 G N -2.196 106.718 108.800 0.190 0.000 2.195 158 G HA2 -0.253 3.777 3.960 0.117 0.000 0.246 158 G HA3 -0.253 3.777 3.960 0.117 0.000 0.246 158 G C 0.040 175.088 174.900 0.247 0.000 0.984 158 G CA -0.061 45.211 45.100 0.287 0.000 0.633 158 G HN 1.210 nan 8.290 nan 0.000 0.525 159 V N 1.265 121.246 119.914 0.112 0.000 2.417 159 V HA 0.490 4.680 4.120 0.117 0.000 0.291 159 V C 0.667 176.629 176.094 -0.219 0.000 1.024 159 V CA -0.880 61.431 62.300 0.017 0.000 0.861 159 V CB 1.777 33.580 31.823 -0.034 0.000 0.985 159 V HN 0.367 nan 8.190 nan 0.000 0.436 160 K N 3.210 123.360 120.400 -0.417 0.000 2.383 160 K HA 0.270 4.660 4.320 0.117 0.000 0.286 160 K C 0.346 176.669 176.600 -0.461 0.000 1.051 160 K CA -0.141 55.641 56.287 -0.842 0.000 0.974 160 K CB 1.097 33.168 32.500 -0.714 0.000 0.968 160 K HN 0.525 nan 8.250 nan 0.000 0.475 161 V N 4.317 123.963 119.914 -0.447 0.000 2.521 161 V HA 0.004 4.194 4.120 0.117 0.000 0.239 161 V C 0.258 176.215 176.094 -0.228 0.000 1.053 161 V CA 0.727 62.870 62.300 -0.261 0.000 1.073 161 V CB 0.747 32.450 31.823 -0.198 0.000 0.746 161 V HN 0.731 nan 8.190 nan 0.000 0.476 162 V N -2.865 116.892 119.914 -0.262 0.000 3.087 162 V HA 0.791 4.981 4.120 0.117 0.000 0.306 162 V C -0.930 174.919 176.094 -0.408 0.000 1.187 162 V CA -0.337 61.769 62.300 -0.323 0.000 0.999 162 V CB 1.720 33.428 31.823 -0.191 0.000 1.049 162 V HN 0.137 nan 8.190 nan 0.000 0.431 163 T N 3.203 117.387 114.554 -0.617 0.000 2.886 163 T HA 0.809 5.229 4.350 0.117 0.000 0.292 163 T C -1.247 173.044 174.700 -0.682 0.000 1.012 163 T CA -0.070 61.761 62.100 -0.448 0.000 0.982 163 T CB 1.308 70.025 68.868 -0.252 0.000 1.018 163 T HN 0.585 nan 8.240 nan 0.000 0.451 164 F N 0.993 120.981 119.950 0.063 0.000 2.547 164 F HA 0.589 5.186 4.527 0.116 0.000 0.316 164 F C -0.089 175.769 175.800 0.096 0.000 1.121 164 F CA -0.905 57.145 58.000 0.084 0.000 0.911 164 F CB 1.449 40.520 39.000 0.118 0.000 1.179 164 F HN 0.476 nan 8.300 nan 0.000 0.443 165 c N 1.675 120.418 118.600 0.239 0.000 2.507 165 c HA 0.926 5.566 4.570 0.117 0.000 0.319 165 c C 0.380 174.582 174.090 0.186 0.000 1.208 165 c CA -0.924 55.530 56.329 0.207 0.000 1.619 165 c CB 1.243 43.901 42.510 0.247 0.000 2.230 165 c HN 1.037 nan 8.230 nan 0.000 0.492 166 G N 0.862 109.763 108.800 0.169 0.000 2.643 166 G HA2 0.623 4.653 3.960 0.117 0.000 0.305 166 G HA3 0.623 4.653 3.960 0.117 0.000 0.305 166 G C -1.363 173.741 174.900 0.339 0.000 1.387 166 G CA -0.190 45.043 45.100 0.221 0.000 0.982 166 G HN 0.882 nan 8.290 nan 0.000 0.501 167 H N 0.603 119.714 119.070 0.069 0.000 2.466 167 H HA 0.687 5.313 4.556 0.116 0.000 0.338 167 H C -0.561 174.796 175.328 0.050 0.000 1.091 167 H CA -0.529 55.515 56.048 -0.007 0.000 1.207 167 H CB 2.582 32.305 29.762 -0.065 0.000 1.466 167 H HN 0.519 nan 8.280 nan 0.000 0.493 168 T N 1.192 115.814 114.554 0.113 0.000 2.821 168 T HA 0.273 4.693 4.350 0.117 0.000 0.306 168 T C -1.364 173.329 174.700 -0.012 0.000 1.313 168 T CA -0.638 61.492 62.100 0.049 0.000 1.012 168 T CB 1.806 70.681 68.868 0.011 0.000 1.298 168 T HN 0.461 nan 8.240 nan 0.000 0.502 169 S N 1.796 117.485 115.700 -0.018 0.000 2.756 169 S HA 0.540 5.080 4.470 0.117 0.000 0.303 169 S C 0.222 174.806 174.600 -0.025 0.000 1.135 169 S CA -0.273 57.909 58.200 -0.031 0.000 1.066 169 S CB 0.142 63.327 63.200 -0.025 0.000 1.008 169 S HN 0.918 nan 8.310 nan 0.000 0.482 170 K N 0.341 120.724 120.400 -0.028 0.000 4.998 170 K HA -0.179 4.211 4.320 0.117 0.000 0.444 170 K C 0.366 176.951 176.600 -0.024 0.000 0.393 170 K CA 1.999 58.273 56.287 -0.021 0.000 1.908 170 K CB -2.125 30.367 32.500 -0.014 0.000 0.757 170 K HN 0.774 nan 8.250 nan 0.000 0.588 171 T N -0.223 114.312 114.554 -0.031 0.000 2.899 171 T HA 0.404 4.824 4.350 0.117 0.000 0.284 171 T C -0.111 174.544 174.700 -0.074 0.000 1.004 171 T CA -0.584 61.493 62.100 -0.039 0.000 1.043 171 T CB 1.694 70.544 68.868 -0.031 0.000 1.013 171 T HN 0.299 nan 8.240 nan 0.000 0.518 172 N N 1.071 119.725 118.700 -0.077 0.000 2.455 172 N HA 0.355 5.165 4.740 0.117 0.000 0.280 172 N C -0.530 174.885 175.510 -0.157 0.000 1.055 172 N CA -0.490 52.488 53.050 -0.121 0.000 0.961 172 N CB 0.739 39.189 38.487 -0.062 0.000 1.121 172 N HN 0.657 nan 8.380 nan 0.000 0.476 173 Q N 0.933 120.548 119.800 -0.308 0.000 2.683 173 Q HA 0.570 4.980 4.340 0.117 0.000 0.302 173 Q C -1.416 174.467 176.000 -0.196 0.000 1.042 173 Q CA -1.134 54.525 55.803 -0.239 0.000 0.773 173 Q CB 2.239 30.852 28.738 -0.209 0.000 1.508 173 Q HN 0.261 nan 8.270 nan 0.000 0.459 174 V N 1.953 121.874 119.914 0.011 0.000 2.409 174 V HA 0.289 4.479 4.120 0.117 0.000 0.291 174 V C -0.632 175.606 176.094 0.240 0.000 1.020 174 V CA -0.848 61.543 62.300 0.151 0.000 0.848 174 V CB 1.499 33.404 31.823 0.136 0.000 0.990 174 V HN 0.606 nan 8.190 nan 0.000 0.430 175 N N 3.176 122.091 118.700 0.357 0.000 2.434 175 N HA 0.358 5.168 4.740 0.117 0.000 0.272 175 N C -0.727 174.859 175.510 0.126 0.000 1.040 175 N CA 0.281 53.501 53.050 0.282 0.000 0.956 175 N CB 1.809 40.467 38.487 0.284 0.000 1.108 175 N HN 0.654 nan 8.380 nan 0.000 0.481 176 S N 1.521 117.111 115.700 -0.184 0.000 2.548 176 S HA 0.918 5.458 4.470 0.117 0.000 0.286 176 S C -0.616 173.323 174.600 -1.102 0.000 1.098 176 S CA -0.436 57.303 58.200 -0.768 0.000 0.930 176 S CB 1.091 63.965 63.200 -0.542 0.000 1.070 176 S HN 0.783 nan 8.310 nan 0.000 0.480 177 G N 0.415 108.209 108.800 -1.676 0.000 2.646 177 G HA2 0.717 4.747 3.960 0.117 0.000 0.291 177 G HA3 0.717 4.747 3.960 0.117 0.000 0.291 177 G C -0.603 173.881 174.900 -0.693 0.000 1.445 177 G CA -0.054 44.275 45.100 -1.285 0.000 0.814 177 G HN 1.217 nan 8.290 nan 0.000 0.495 178 G N -2.057 106.573 108.800 -0.283 0.000 2.489 178 G HA2 0.755 4.785 3.960 0.117 0.000 0.291 178 G HA3 0.755 4.785 3.960 0.117 0.000 0.291 178 G C -1.908 173.069 174.900 0.128 0.000 1.487 178 G CA 0.249 45.301 45.100 -0.080 0.000 0.795 178 G HN 1.902 nan 8.290 nan 0.000 0.513 179 V N -0.252 119.765 119.914 0.171 0.000 3.174 179 V HA 0.618 4.808 4.120 0.117 0.000 0.280 179 V C -1.571 174.696 176.094 0.289 0.000 1.554 179 V CA -0.822 61.619 62.300 0.235 0.000 1.016 179 V CB 1.906 33.843 31.823 0.191 0.000 1.197 179 V HN 0.873 nan 8.190 nan 0.000 0.453 180 L N 5.509 126.879 121.223 0.245 0.000 2.295 180 L HA 0.689 5.099 4.340 0.117 0.000 0.285 180 L C -0.861 176.124 176.870 0.193 0.000 1.035 180 L CA -0.427 54.537 54.840 0.207 0.000 0.806 180 L CB 1.501 43.639 42.059 0.132 0.000 1.214 180 L HN 0.463 nan 8.230 nan 0.000 0.426 181 L N 3.888 125.250 121.223 0.232 0.000 2.438 181 L HA 0.507 4.917 4.340 0.117 0.000 0.270 181 L C -0.284 176.740 176.870 0.256 0.000 0.972 181 L CA -0.586 54.395 54.840 0.235 0.000 0.831 181 L CB 2.362 44.589 42.059 0.280 0.000 1.273 181 L HN 0.556 nan 8.230 nan 0.000 0.405 182 R N 4.106 124.728 120.500 0.204 0.000 2.248 182 R HA 0.521 4.931 4.340 0.117 0.000 0.337 182 R C -1.221 175.207 176.300 0.213 0.000 1.106 182 R CA -0.345 55.885 56.100 0.216 0.000 0.959 182 R CB 0.250 30.648 30.300 0.163 0.000 1.075 182 R HN 0.575 nan 8.270 nan 0.000 0.480 183 L N 4.016 125.407 121.223 0.280 0.000 2.334 183 L HA 0.371 4.781 4.340 0.117 0.000 0.275 183 L C -0.035 176.958 176.870 0.204 0.000 1.036 183 L CA -1.080 53.894 54.840 0.224 0.000 0.807 183 L CB 1.869 44.055 42.059 0.212 0.000 1.231 183 L HN 0.543 nan 8.230 nan 0.000 0.438 184 Q N 0.693 120.580 119.800 0.146 0.000 2.221 184 Q HA 0.395 4.805 4.340 0.117 0.000 0.242 184 Q C -0.589 175.474 176.000 0.106 0.000 0.940 184 Q CA -0.760 55.115 55.803 0.121 0.000 0.896 184 Q CB 1.571 30.361 28.738 0.088 0.000 1.226 184 Q HN 0.298 nan 8.270 nan 0.000 0.463 185 V N 1.735 121.700 119.914 0.085 0.000 2.720 185 V HA 0.136 4.326 4.120 0.117 0.000 0.307 185 V C 1.424 177.539 176.094 0.035 0.000 1.071 185 V CA 2.114 64.448 62.300 0.055 0.000 1.199 185 V CB 0.028 31.872 31.823 0.035 0.000 0.900 185 V HN 1.056 nan 8.190 nan 0.000 0.494 186 G N 3.220 112.025 108.800 0.008 0.000 2.234 186 G HA2 -0.199 3.831 3.960 0.117 0.000 0.235 186 G HA3 -0.199 3.831 3.960 0.117 0.000 0.235 186 G C 0.125 175.035 174.900 0.018 0.000 0.997 186 G CA 0.125 45.222 45.100 -0.004 0.000 0.623 186 G HN 0.672 nan 8.290 nan 0.000 0.514 187 E N 1.385 121.617 120.200 0.052 0.000 2.413 187 E HA 0.331 4.751 4.350 0.117 0.000 0.263 187 E C 0.078 176.750 176.600 0.120 0.000 1.015 187 E CA 0.336 56.790 56.400 0.090 0.000 0.916 187 E CB 0.517 30.281 29.700 0.106 0.000 0.947 187 E HN 0.583 nan 8.360 nan 0.000 0.440 188 E N 1.319 121.623 120.200 0.172 0.000 2.204 188 E HA 0.403 4.823 4.350 0.117 0.000 0.276 188 E C -0.990 175.784 176.600 0.291 0.000 0.974 188 E CA -0.652 55.912 56.400 0.274 0.000 0.815 188 E CB 2.015 31.935 29.700 0.366 0.000 1.119 188 E HN 0.099 nan 8.360 nan 0.000 0.393 189 V N 3.054 123.178 119.914 0.351 0.000 2.709 189 V HA 0.579 4.769 4.120 0.117 0.000 0.308 189 V C -1.184 175.134 176.094 0.375 0.000 1.062 189 V CA -0.730 61.621 62.300 0.084 0.000 0.901 189 V CB 0.888 32.491 31.823 -0.367 0.000 1.003 189 V HN 0.793 nan 8.190 nan 0.000 0.425 190 W N 3.880 125.238 121.300 0.097 0.000 3.025 190 W HA 0.845 5.571 4.660 0.110 0.000 0.343 190 W C -2.365 174.180 176.519 0.043 0.000 1.246 190 W CA -1.148 56.284 57.345 0.146 0.000 1.178 190 W CB 1.049 30.566 29.460 0.094 0.000 1.463 190 W HN 0.404 nan 8.180 nan 0.000 0.578 191 L N 2.522 123.867 121.223 0.204 0.000 2.331 191 L HA 0.944 5.354 4.340 0.117 0.000 0.275 191 L C 0.072 177.093 176.870 0.251 0.000 1.022 191 L CA -1.194 53.649 54.840 0.005 0.000 0.812 191 L CB 1.463 43.343 42.059 -0.298 0.000 1.257 191 L HN 0.785 nan 8.230 nan 0.000 0.435 192 A N 1.642 124.576 122.820 0.190 0.000 2.556 192 A HA 0.848 5.238 4.320 0.117 0.000 0.294 192 A C -0.843 176.809 177.584 0.113 0.000 1.091 192 A CA -0.568 51.598 52.037 0.215 0.000 0.704 192 A CB 2.021 21.223 19.000 0.337 0.000 1.300 192 A HN 0.476 nan 8.150 nan 0.000 0.406 193 V N -0.278 119.694 119.914 0.097 0.000 2.975 193 V HA 0.758 4.948 4.120 0.117 0.000 0.318 193 V C 0.152 176.304 176.094 0.097 0.000 1.077 193 V CA -0.415 61.940 62.300 0.093 0.000 1.000 193 V CB 1.443 33.337 31.823 0.118 0.000 1.066 193 V HN 1.173 nan 8.190 nan 0.000 0.452 194 N N 0.262 119.016 118.700 0.090 0.000 2.929 194 N HA 0.260 5.070 4.740 0.117 0.000 0.301 194 N C 0.617 176.167 175.510 0.066 0.000 1.344 194 N CA 0.209 53.288 53.050 0.049 0.000 0.726 194 N CB -0.457 38.026 38.487 -0.006 0.000 1.192 194 N HN 0.559 nan 8.380 nan 0.000 0.444 195 D N -1.414 118.971 120.400 -0.025 0.000 2.269 195 D HA -0.037 4.673 4.640 0.117 0.000 0.208 195 D C -0.245 176.186 176.300 0.218 0.000 0.963 195 D CA 0.834 54.849 54.000 0.024 0.000 0.864 195 D CB -0.079 40.637 40.800 -0.139 0.000 0.936 195 D HN 0.439 nan 8.370 nan 0.000 0.505 196 Y N 0.888 121.230 120.300 0.071 0.000 2.535 196 Y HA 0.109 4.728 4.550 0.115 0.000 0.349 196 Y C 0.381 176.269 175.900 -0.021 0.000 0.992 196 Y CA -1.002 57.066 58.100 -0.054 0.000 1.248 196 Y CB 0.204 38.599 38.460 -0.108 0.000 1.124 196 Y HN -0.025 nan 8.280 nan 0.000 0.520 197 Y N -0.547 119.815 120.300 0.103 0.000 2.588 197 Y HA 0.257 4.876 4.550 0.114 0.000 0.247 197 Y C -0.039 175.868 175.900 0.012 0.000 1.157 197 Y CA -1.051 57.071 58.100 0.036 0.000 1.215 197 Y CB 0.138 38.609 38.460 0.019 0.000 1.245 197 Y HN 0.346 nan 8.280 nan 0.000 0.534 198 D N 2.404 122.630 120.400 -0.289 0.000 2.383 198 D HA 0.129 4.838 4.640 0.117 0.000 0.252 198 D C 0.030 176.338 176.300 0.013 0.000 1.166 198 D CA 0.263 54.160 54.000 -0.173 0.000 0.879 198 D CB 0.820 41.490 40.800 -0.216 0.000 1.164 198 D HN 0.486 nan 8.370 nan 0.000 0.462 199 M N 4.233 123.866 119.600 0.056 0.000 2.911 199 M HA 0.074 4.624 4.480 0.117 0.000 0.381 199 M C -0.274 176.077 176.300 0.085 0.000 1.287 199 M CA -0.466 54.886 55.300 0.086 0.000 0.858 199 M CB 1.192 33.823 32.600 0.052 0.000 1.385 199 M HN 0.163 nan 8.290 nan 0.000 0.504 200 V N -0.845 119.112 119.914 0.071 0.000 2.247 200 V HA 0.712 4.902 4.120 0.117 0.000 0.262 200 V C 0.584 176.738 176.094 0.100 0.000 1.096 200 V CA -0.622 61.722 62.300 0.074 0.000 0.895 200 V CB -0.318 31.498 31.823 -0.011 0.000 1.141 200 V HN 0.406 nan 8.190 nan 0.000 0.478 201 G N 4.456 113.325 108.800 0.115 0.000 2.606 201 G HA2 0.511 4.541 3.960 0.117 0.000 0.252 201 G HA3 0.511 4.541 3.960 0.117 0.000 0.252 201 G C 0.130 175.082 174.900 0.086 0.000 1.206 201 G CA -0.549 44.601 45.100 0.085 0.000 0.861 201 G HN 1.133 nan 8.290 nan 0.000 0.561 202 I N -1.740 118.859 120.570 0.048 0.000 3.138 202 I HA 0.239 4.479 4.170 0.117 0.000 0.288 202 I C 0.557 176.689 176.117 0.026 0.000 1.148 202 I CA -0.763 60.560 61.300 0.038 0.000 1.315 202 I CB 0.441 38.451 38.000 0.016 0.000 1.426 202 I HN 0.358 nan 8.210 nan 0.000 0.615 203 Q N 1.783 121.585 119.800 0.003 0.000 2.242 203 Q HA 0.195 4.604 4.340 0.117 0.000 0.284 203 Q C 0.842 176.843 176.000 0.002 0.000 1.130 203 Q CA 1.161 56.957 55.803 -0.012 0.000 0.940 203 Q CB 0.206 28.929 28.738 -0.025 0.000 1.146 203 Q HN 1.092 nan 8.270 nan 0.000 0.388 204 G N 2.315 111.121 108.800 0.009 0.000 2.159 204 G HA2 -0.228 3.802 3.960 0.117 0.000 0.227 204 G HA3 -0.228 3.802 3.960 0.117 0.000 0.227 204 G C -0.004 174.910 174.900 0.023 0.000 0.986 204 G CA 0.078 45.186 45.100 0.014 0.000 0.651 204 G HN 0.549 nan 8.290 nan 0.000 0.523 205 S N 0.637 116.357 115.700 0.033 0.000 2.659 205 S HA 0.606 5.146 4.470 0.117 0.000 0.312 205 S C -0.648 173.996 174.600 0.074 0.000 1.114 205 S CA -0.653 57.575 58.200 0.047 0.000 1.063 205 S CB 1.018 64.240 63.200 0.036 0.000 0.996 205 S HN 0.287 nan 8.310 nan 0.000 0.478 206 D N 1.780 122.235 120.400 0.091 0.000 2.506 206 D HA 0.549 5.259 4.640 0.117 0.000 0.254 206 D C -0.706 175.699 176.300 0.176 0.000 1.089 206 D CA -0.466 53.607 54.000 0.122 0.000 1.050 206 D CB 1.887 42.754 40.800 0.112 0.000 1.221 206 D HN 0.402 nan 8.370 nan 0.000 0.589 207 S N -0.010 115.825 115.700 0.225 0.000 2.594 207 S HA 0.571 5.111 4.470 0.117 0.000 0.296 207 S C -0.740 174.136 174.600 0.460 0.000 1.124 207 S CA -0.613 57.785 58.200 0.330 0.000 1.011 207 S CB 1.601 64.975 63.200 0.290 0.000 1.016 207 S HN 0.192 nan 8.310 nan 0.000 0.485 208 V N 3.942 124.132 119.914 0.460 0.000 2.925 208 V HA 0.664 4.854 4.120 0.117 0.000 0.311 208 V C -1.545 174.698 176.094 0.248 0.000 1.104 208 V CA -0.746 61.756 62.300 0.337 0.000 0.954 208 V CB 2.080 34.044 31.823 0.235 0.000 1.022 208 V HN 0.801 nan 8.190 nan 0.000 0.427 209 F N 2.675 122.477 119.950 -0.248 0.000 2.562 209 F HA 0.777 5.374 4.527 0.117 0.000 0.319 209 F C -0.240 175.447 175.800 -0.189 0.000 1.154 209 F CA -0.739 57.059 58.000 -0.337 0.000 0.931 209 F CB 1.925 40.343 39.000 -0.970 0.000 1.198 209 F HN 0.437 nan 8.300 nan 0.000 0.444 210 S N 2.697 118.237 115.700 -0.267 0.000 2.566 210 S HA 0.982 5.522 4.470 0.117 0.000 0.298 210 S C -0.395 173.546 174.600 -1.099 0.000 1.083 210 S CA -0.674 57.101 58.200 -0.708 0.000 0.978 210 S CB 1.982 65.036 63.200 -0.244 0.000 1.073 210 S HN 1.040 nan 8.310 nan 0.000 0.491 211 G N 1.116 108.960 108.800 -1.593 0.000 2.742 211 G HA2 0.731 4.761 3.960 0.117 0.000 0.296 211 G HA3 0.731 4.761 3.960 0.117 0.000 0.296 211 G C -1.645 172.823 174.900 -0.720 0.000 1.436 211 G CA -0.773 43.556 45.100 -1.285 0.000 0.928 211 G HN 0.629 nan 8.290 nan 0.000 0.520 212 F N -0.083 119.570 119.950 -0.495 0.000 2.641 212 F HA 0.700 5.292 4.527 0.108 0.000 0.308 212 F C -1.105 174.465 175.800 -0.384 0.000 1.105 212 F CA -1.643 56.195 58.000 -0.271 0.000 0.964 212 F CB 1.593 40.453 39.000 -0.233 0.000 1.294 212 F HN 0.509 nan 8.300 nan 0.000 0.442 213 L N 3.352 124.382 121.223 -0.323 0.000 2.360 213 L HA 0.415 4.825 4.340 0.117 0.000 0.276 213 L C -0.519 176.120 176.870 -0.384 0.000 1.121 213 L CA 0.222 54.585 54.840 -0.795 0.000 0.845 213 L CB 0.778 42.457 42.059 -0.634 0.000 1.143 213 L HN 0.941 nan 8.230 nan 0.000 0.452 214 L N 4.310 125.228 121.223 -0.508 0.000 2.445 214 L HA 0.290 4.700 4.340 0.117 0.000 0.207 214 L C -0.424 176.039 176.870 -0.678 0.000 1.053 214 L CA 0.147 54.608 54.840 -0.632 0.000 0.841 214 L CB 0.085 41.566 42.059 -0.963 0.000 1.074 214 L HN 0.431 nan 8.230 nan 0.000 0.479 215 F N 0.440 120.334 119.950 -0.094 0.000 2.577 215 F HA 0.446 5.046 4.527 0.121 0.000 0.344 215 F C -2.498 173.280 175.800 -0.037 0.000 1.145 215 F CA -3.329 54.644 58.000 -0.045 0.000 0.996 215 F CB 0.265 39.252 39.000 -0.021 0.000 1.248 215 F HN -0.280 nan 8.300 nan 0.000 0.447 216 P HA 0.212 nan 4.420 nan 0.000 0.271 216 P C -0.852 176.529 177.300 0.135 0.000 1.218 216 P CA -0.111 63.059 63.100 0.117 0.000 0.780 216 P CB 0.921 32.695 31.700 0.124 0.000 0.901 217 D N 0.000 120.478 120.400 0.129 0.000 6.856 217 D HA 0.000 4.710 4.640 0.117 0.000 0.175 217 D CA 0.000 54.067 54.000 0.111 0.000 0.868 217 D CB 0.000 40.863 40.800 0.106 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683