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 2b7k_1_B DATA FIRST_RESID 113 DATA SEQUENCE PSLGGPFHLE DMYGNEFTEK NLLGKFSIIY FGFSNCPDIC PDELDKLGLW DATA SEQUENCE LNTLSSKYGI TLQPLFITCD PARDSPAVLK EYLSDFHPSI LGLTGTFDEV DATA SEQUENCE KNACKKYRVY FSTPPNVKPG QDYLVDHSIF FYLMDPEGQF VDALGRNYDE DATA SEQUENCE KTGVDKIVEH VKSY 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 113 P HA 0.000 nan 4.420 nan 0.000 0.216 113 P C 0.000 177.283 177.300 -0.028 0.000 1.155 113 P CA 0.000 63.101 63.100 0.001 0.000 0.800 113 P CB 0.000 31.712 31.700 0.020 0.000 0.726 114 S N -0.142 115.569 115.700 0.018 0.000 2.440 114 S HA 0.020 4.487 4.470 -0.005 0.000 0.238 114 S C 0.685 175.190 174.600 -0.158 0.000 1.010 114 S CA 0.899 59.089 58.200 -0.017 0.000 0.972 114 S CB -0.199 63.051 63.200 0.084 0.000 0.774 114 S HN 0.465 nan 8.310 nan 0.000 0.501 115 L N -0.221 120.859 121.223 -0.238 0.000 2.513 115 L HA 0.689 5.026 4.340 -0.005 0.000 0.261 115 L C 0.011 176.560 176.870 -0.535 0.000 0.945 115 L CA 1.149 55.685 54.840 -0.506 0.000 0.848 115 L CB 1.295 42.750 42.059 -1.006 0.000 1.334 115 L HN 0.540 nan 8.230 nan 0.000 0.407 116 G N 2.174 110.501 108.800 -0.788 0.000 2.582 116 G HA2 0.502 4.459 3.960 -0.005 0.000 0.222 116 G HA3 0.502 4.459 3.960 -0.005 0.000 0.222 116 G C -0.106 174.589 174.900 -0.341 0.000 1.311 116 G CA -0.174 44.306 45.100 -1.033 0.000 0.915 116 G HN 2.244 nan 8.290 nan 0.000 0.528 117 G N -1.456 107.303 108.800 -0.068 0.000 2.350 117 G HA2 0.653 4.610 3.960 -0.005 0.000 0.282 117 G HA3 0.653 4.610 3.960 -0.005 0.000 0.282 117 G C -3.238 171.749 174.900 0.145 0.000 1.314 117 G CA 0.458 45.574 45.100 0.027 0.000 0.915 117 G HN 1.275 nan 8.290 nan 0.000 0.499 118 P HA 0.534 nan 4.420 nan 0.000 0.268 118 P C -1.021 176.370 177.300 0.152 0.000 1.205 118 P CA 0.339 63.434 63.100 -0.009 0.000 0.771 118 P CB 0.408 32.089 31.700 -0.031 0.000 0.858 119 F N -1.213 118.796 119.950 0.099 0.000 2.693 119 F HA 0.541 5.065 4.527 -0.005 0.000 0.309 119 F C -1.555 174.351 175.800 0.177 0.000 1.129 119 F CA -1.170 56.910 58.000 0.133 0.000 0.948 119 F CB 1.429 40.526 39.000 0.161 0.000 1.315 119 F HN 0.431 nan 8.300 nan 0.000 0.447 120 H N 2.701 121.957 119.070 0.310 0.000 3.013 120 H HA 0.772 5.325 4.556 -0.005 0.000 0.326 120 H C -1.729 173.752 175.328 0.254 0.000 0.973 120 H CA -0.619 55.552 56.048 0.204 0.000 1.369 120 H CB 1.127 30.943 29.762 0.090 0.000 1.598 120 H HN 0.763 nan 8.280 nan 0.000 0.518 121 L N 2.752 124.323 121.223 0.580 0.000 2.161 121 L HA 0.490 4.827 4.340 -0.005 0.000 0.248 121 L C -0.769 176.305 176.870 0.341 0.000 1.088 121 L CA -1.063 53.983 54.840 0.342 0.000 0.987 121 L CB 2.152 44.366 42.059 0.258 0.000 1.563 121 L HN 0.658 nan 8.230 nan 0.000 0.472 122 E N -0.588 119.736 120.200 0.207 0.000 2.314 122 E HA 0.386 4.734 4.350 -0.005 0.000 0.272 122 E C -1.963 174.704 176.600 0.111 0.000 0.884 122 E CA -0.936 55.577 56.400 0.190 0.000 0.753 122 E CB 2.201 31.979 29.700 0.130 0.000 1.213 122 E HN 0.503 nan 8.360 nan 0.000 0.432 123 D N 2.329 122.804 120.400 0.126 0.000 2.411 123 D HA 0.018 4.655 4.640 -0.005 0.000 0.251 123 D C 1.374 177.633 176.300 -0.069 0.000 1.201 123 D CA -0.680 53.320 54.000 -0.000 0.000 0.996 123 D CB 0.483 41.326 40.800 0.071 0.000 1.101 123 D HN 0.701 nan 8.370 nan 0.000 0.504 124 M N -1.633 117.814 119.600 -0.254 0.000 2.700 124 M HA -0.001 4.476 4.480 -0.005 0.000 0.249 124 M C 0.204 176.327 176.300 -0.295 0.000 1.082 124 M CA 0.997 56.120 55.300 -0.295 0.000 1.077 124 M CB -0.627 31.751 32.600 -0.370 0.000 1.477 124 M HN 0.364 nan 8.290 nan 0.000 0.529 125 Y N 0.445 120.789 120.300 0.074 0.000 2.467 125 Y HA 0.449 4.996 4.550 -0.005 0.000 0.250 125 Y C 1.735 177.680 175.900 0.074 0.000 1.155 125 Y CA 0.019 58.161 58.100 0.070 0.000 1.249 125 Y CB 0.696 39.200 38.460 0.073 0.000 1.146 125 Y HN 0.516 nan 8.280 nan 0.000 0.524 126 G N 0.210 109.111 108.800 0.169 0.000 2.195 126 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.246 126 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.246 126 G C -0.037 174.959 174.900 0.160 0.000 0.984 126 G CA -0.286 44.900 45.100 0.142 0.000 0.633 126 G HN 0.296 nan 8.290 nan 0.000 0.525 127 N N 1.218 120.040 118.700 0.204 0.000 2.508 127 N HA 0.291 5.028 4.740 -0.005 0.000 0.264 127 N C 0.332 175.976 175.510 0.223 0.000 1.216 127 N CA 0.085 53.256 53.050 0.201 0.000 0.943 127 N CB 0.955 39.581 38.487 0.233 0.000 1.113 127 N HN 0.680 nan 8.380 nan 0.000 0.447 128 E N 0.780 121.100 120.200 0.200 0.000 2.383 128 E HA 0.113 4.460 4.350 -0.005 0.000 0.264 128 E C -1.335 175.421 176.600 0.260 0.000 1.050 128 E CA -0.032 56.510 56.400 0.237 0.000 0.896 128 E CB 0.474 30.278 29.700 0.174 0.000 0.982 128 E HN 0.350 nan 8.360 nan 0.000 0.424 129 F N 3.508 123.545 119.950 0.145 0.000 2.617 129 F HA 0.273 4.797 4.527 -0.005 0.000 0.325 129 F C -0.590 175.277 175.800 0.112 0.000 1.179 129 F CA -0.256 57.821 58.000 0.127 0.000 0.965 129 F CB 1.527 40.634 39.000 0.178 0.000 1.232 129 F HN 0.521 nan 8.300 nan 0.000 0.461 130 T N 1.000 115.406 114.554 -0.247 0.000 2.807 130 T HA 0.296 4.643 4.350 -0.005 0.000 0.277 130 T C 0.806 175.025 174.700 -0.801 0.000 1.006 130 T CA -0.277 61.549 62.100 -0.458 0.000 1.006 130 T CB 1.409 70.001 68.868 -0.460 0.000 1.274 130 T HN 0.536 nan 8.240 nan 0.000 0.569 131 E N 0.467 119.990 120.200 -1.129 0.000 2.265 131 E HA -0.131 4.216 4.350 -0.005 0.000 0.196 131 E C 1.276 177.665 176.600 -0.352 0.000 0.996 131 E CA 0.919 56.861 56.400 -0.762 0.000 0.832 131 E CB -0.339 29.043 29.700 -0.529 0.000 0.756 131 E HN 0.518 nan 8.360 nan 0.000 0.491 132 K N 1.013 121.193 120.400 -0.367 0.000 2.211 132 K HA -0.045 4.272 4.320 -0.005 0.000 0.203 132 K C 1.307 177.740 176.600 -0.277 0.000 1.050 132 K CA 0.945 57.076 56.287 -0.261 0.000 0.945 132 K CB -0.434 31.921 32.500 -0.241 0.000 0.732 132 K HN 0.222 nan 8.250 nan 0.000 0.451 133 N N 0.649 119.080 118.700 -0.449 0.000 2.550 133 N HA 0.005 4.742 4.740 -0.005 0.000 0.186 133 N C 1.384 176.747 175.510 -0.245 0.000 1.110 133 N CA 0.297 53.021 53.050 -0.544 0.000 0.912 133 N CB -0.029 37.591 38.487 -1.445 0.000 0.968 133 N HN 0.107 nan 8.380 nan 0.000 0.448 134 L N -0.135 121.031 121.223 -0.094 0.000 2.375 134 L HA 0.134 4.471 4.340 -0.005 0.000 0.215 134 L C 0.300 177.163 176.870 -0.011 0.000 1.108 134 L CA 0.074 54.953 54.840 0.065 0.000 0.830 134 L CB -0.148 42.006 42.059 0.158 0.000 0.959 134 L HN 0.119 nan 8.230 nan 0.000 0.457 135 L N 0.187 121.374 121.223 -0.061 0.000 2.485 135 L HA 0.163 4.500 4.340 -0.005 0.000 0.275 135 L C 1.352 178.180 176.870 -0.070 0.000 1.207 135 L CA 0.758 55.554 54.840 -0.072 0.000 0.855 135 L CB 0.157 42.172 42.059 -0.074 0.000 1.114 135 L HN 0.330 nan 8.230 nan 0.000 0.485 136 G N 1.590 110.338 108.800 -0.086 0.000 2.194 136 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.236 136 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.236 136 G C 0.037 174.886 174.900 -0.084 0.000 0.987 136 G CA 0.321 45.380 45.100 -0.069 0.000 0.635 136 G HN 0.745 nan 8.290 nan 0.000 0.520 137 K N -1.370 118.954 120.400 -0.126 0.000 2.571 137 K HA 0.689 5.006 4.320 -0.005 0.000 0.289 137 K C -1.310 175.172 176.600 -0.198 0.000 1.028 137 K CA -1.302 54.920 56.287 -0.109 0.000 0.895 137 K CB 0.697 33.209 32.500 0.020 0.000 1.534 137 K HN 0.019 nan 8.250 nan 0.000 0.421 138 F N 1.591 121.508 119.950 -0.055 0.000 2.424 138 F HA 0.310 4.835 4.527 -0.004 0.000 0.356 138 F C -0.027 175.780 175.800 0.012 0.000 1.110 138 F CA 0.307 58.272 58.000 -0.057 0.000 1.161 138 F CB 1.680 40.631 39.000 -0.082 0.000 1.115 138 F HN 0.398 nan 8.300 nan 0.000 0.507 139 S N 4.990 120.815 115.700 0.207 0.000 2.537 139 S HA 0.636 5.103 4.470 -0.005 0.000 0.301 139 S C -0.817 173.920 174.600 0.229 0.000 1.092 139 S CA -0.703 57.620 58.200 0.206 0.000 1.048 139 S CB 1.823 65.153 63.200 0.216 0.000 1.053 139 S HN 0.569 nan 8.310 nan 0.000 0.501 140 I N 3.335 124.034 120.570 0.215 0.000 2.447 140 I HA 0.525 4.692 4.170 -0.005 0.000 0.287 140 I C -1.622 174.675 176.117 0.301 0.000 1.023 140 I CA -0.916 60.543 61.300 0.266 0.000 1.083 140 I CB 0.542 38.663 38.000 0.203 0.000 1.245 140 I HN 0.594 nan 8.210 nan 0.000 0.434 141 I N 7.553 128.337 120.570 0.357 0.000 2.493 141 I HA 0.359 4.526 4.170 -0.005 0.000 0.298 141 I C -1.337 174.999 176.117 0.365 0.000 0.998 141 I CA -0.788 60.634 61.300 0.203 0.000 1.137 141 I CB 1.856 39.815 38.000 -0.069 0.000 1.310 141 I HN 0.511 nan 8.210 nan 0.000 0.445 142 Y N 5.503 125.798 120.300 -0.009 0.000 2.406 142 Y HA 0.503 5.051 4.550 -0.004 0.000 0.340 142 Y C -1.453 174.241 175.900 -0.344 0.000 0.975 142 Y CA -0.788 57.285 58.100 -0.044 0.000 1.056 142 Y CB 1.553 40.010 38.460 -0.005 0.000 1.210 142 Y HN 0.341 nan 8.280 nan 0.000 0.448 143 F N 5.344 124.840 119.950 -0.758 0.000 2.334 143 F HA 0.643 5.167 4.527 -0.005 0.000 0.367 143 F C 0.634 176.031 175.800 -0.672 0.000 1.115 143 F CA 0.064 57.679 58.000 -0.641 0.000 1.116 143 F CB 1.020 39.782 39.000 -0.398 0.000 1.230 143 F HN 0.647 nan 8.300 nan 0.000 0.484 144 G N 2.650 111.130 108.800 -0.533 0.000 3.085 144 G HA2 0.738 4.695 3.960 -0.005 0.000 0.264 144 G HA3 0.738 4.695 3.960 -0.005 0.000 0.264 144 G C -1.645 173.257 174.900 0.004 0.000 1.206 144 G CA -0.734 44.280 45.100 -0.142 0.000 0.809 144 G HN 0.454 nan 8.290 nan 0.000 0.592 145 F N -1.740 118.181 119.950 -0.049 0.000 2.678 145 F HA 0.559 5.083 4.527 -0.005 0.000 0.308 145 F C 1.024 176.688 175.800 -0.226 0.000 1.118 145 F CA -0.230 57.730 58.000 -0.067 0.000 0.959 145 F CB 1.508 40.398 39.000 -0.184 0.000 1.305 145 F HN 0.604 nan 8.300 nan 0.000 0.443 146 S N -0.029 115.398 115.700 -0.456 0.000 2.419 146 S HA -0.136 4.331 4.470 -0.005 0.000 0.233 146 S C 0.602 174.666 174.600 -0.894 0.000 1.016 146 S CA 1.287 58.741 58.200 -1.244 0.000 0.974 146 S CB -0.552 62.244 63.200 -0.673 0.000 0.786 146 S HN 0.729 nan 8.310 nan 0.000 0.492 147 N N 0.935 119.334 118.700 -0.502 0.000 2.389 147 N HA 0.154 4.891 4.740 -0.005 0.000 0.237 147 N C -0.949 174.231 175.510 -0.550 0.000 1.148 147 N CA 0.065 52.924 53.050 -0.319 0.000 0.854 147 N CB 0.162 38.618 38.487 -0.052 0.000 1.115 147 N HN 0.393 nan 8.380 nan 0.000 0.492 148 C N 2.432 121.141 119.300 -0.984 0.000 2.258 148 C HA 0.386 4.843 4.460 -0.005 0.000 0.321 148 C C -1.143 173.681 174.990 -0.276 0.000 1.168 148 C CA -1.772 56.739 59.018 -0.846 0.000 1.531 148 C CB 0.498 27.479 27.740 -1.265 0.000 2.095 148 C HN 0.312 nan 8.230 nan 0.000 0.449 149 P HA 0.053 nan 4.420 nan 0.000 0.245 149 P C 0.375 177.686 177.300 0.018 0.000 1.203 149 P CA 1.124 64.223 63.100 -0.003 0.000 0.792 149 P CB 0.770 32.468 31.700 -0.005 0.000 0.997 150 D N -0.402 119.998 120.400 0.000 0.000 3.094 150 D HA 0.018 4.655 4.640 -0.005 0.000 0.267 150 D C 1.846 178.163 176.300 0.028 0.000 1.542 150 D CA 0.034 54.046 54.000 0.021 0.000 1.157 150 D CB -0.590 40.225 40.800 0.025 0.000 1.098 150 D HN -0.279 nan 8.370 nan 0.000 0.340 151 I N 1.073 121.670 120.570 0.045 0.000 2.118 151 I HA -0.310 3.857 4.170 -0.005 0.000 0.241 151 I C 2.641 178.798 176.117 0.067 0.000 1.070 151 I CA 1.172 62.522 61.300 0.083 0.000 1.327 151 I CB -0.614 37.495 38.000 0.181 0.000 1.034 151 I HN 0.328 nan 8.210 nan 0.000 0.405 152 C N 0.151 119.483 119.300 0.054 0.000 2.429 152 C HA -0.084 4.373 4.460 -0.005 0.000 0.277 152 C C 0.317 175.220 174.990 -0.144 0.000 1.262 152 C CA 0.843 59.875 59.018 0.023 0.000 1.733 152 C CB -1.915 25.868 27.740 0.072 0.000 2.010 152 C HN 0.368 nan 8.230 nan 0.000 0.483 153 P HA -0.076 nan 4.420 nan 0.000 0.216 153 P C 0.831 178.137 177.300 0.010 0.000 1.153 153 P CA 1.530 64.644 63.100 0.022 0.000 0.848 153 P CB -0.162 31.666 31.700 0.212 0.000 0.787 154 D N -0.841 119.553 120.400 -0.009 0.000 2.117 154 D HA -0.155 4.482 4.640 -0.005 0.000 0.197 154 D C 1.910 178.155 176.300 -0.092 0.000 0.987 154 D CA 1.064 55.048 54.000 -0.028 0.000 0.829 154 D CB -0.508 40.284 40.800 -0.012 0.000 0.961 154 D HN 0.185 nan 8.370 nan 0.000 0.460 155 E N 0.325 120.441 120.200 -0.139 0.000 2.072 155 E HA -0.063 4.284 4.350 -0.005 0.000 0.191 155 E C 2.511 178.990 176.600 -0.201 0.000 0.985 155 E CA 0.263 56.554 56.400 -0.181 0.000 0.801 155 E CB -0.319 29.136 29.700 -0.408 0.000 0.750 155 E HN 0.357 nan 8.360 nan 0.000 0.452 156 L N 1.238 122.258 121.223 -0.339 0.000 2.093 156 L HA -0.173 4.164 4.340 -0.005 0.000 0.208 156 L C 2.033 178.795 176.870 -0.179 0.000 1.085 156 L CA 0.960 55.570 54.840 -0.383 0.000 0.755 156 L CB -0.342 41.138 42.059 -0.966 0.000 0.904 156 L HN 0.002 nan 8.230 nan 0.000 0.435 157 D N 0.232 120.590 120.400 -0.070 0.000 2.097 157 D HA -0.207 4.430 4.640 -0.005 0.000 0.197 157 D C 2.084 178.294 176.300 -0.150 0.000 0.984 157 D CA 1.179 55.178 54.000 -0.002 0.000 0.826 157 D CB -0.022 40.791 40.800 0.021 0.000 0.973 157 D HN 0.229 nan 8.370 nan 0.000 0.460 158 K N 0.489 120.727 120.400 -0.271 0.000 2.063 158 K HA -0.168 4.149 4.320 -0.005 0.000 0.208 158 K C 2.179 178.285 176.600 -0.824 0.000 1.048 158 K CA 0.692 56.667 56.287 -0.521 0.000 0.928 158 K CB -0.192 31.951 32.500 -0.594 0.000 0.713 158 K HN -0.008 nan 8.250 nan 0.000 0.442 159 L N 0.863 121.662 121.223 -0.706 0.000 2.079 159 L HA -0.055 4.282 4.340 -0.005 0.000 0.210 159 L C 2.085 178.784 176.870 -0.285 0.000 1.081 159 L CA 2.285 56.742 54.840 -0.637 0.000 0.752 159 L CB -0.986 40.820 42.059 -0.422 0.000 0.896 159 L HN 0.288 nan 8.230 nan 0.000 0.433 160 G N -0.471 108.237 108.800 -0.153 0.000 2.418 160 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.217 160 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.217 160 G C 1.596 176.537 174.900 0.069 0.000 1.158 160 G CA 1.009 46.138 45.100 0.048 0.000 0.771 160 G HN 0.437 nan 8.290 nan 0.000 0.545 161 L N -0.953 120.255 121.223 -0.024 0.000 2.046 161 L HA -0.096 4.241 4.340 -0.005 0.000 0.208 161 L C 2.904 179.861 176.870 0.145 0.000 1.077 161 L CA 0.946 55.808 54.840 0.037 0.000 0.747 161 L CB -0.455 41.594 42.059 -0.017 0.000 0.896 161 L HN 0.245 nan 8.230 nan 0.000 0.432 162 W N 0.441 121.700 121.300 -0.068 0.000 2.335 162 W HA -0.163 4.494 4.660 -0.005 0.000 0.311 162 W C 2.464 178.927 176.519 -0.093 0.000 1.213 162 W CA 0.740 58.025 57.345 -0.101 0.000 1.274 162 W CB -1.149 28.196 29.460 -0.192 0.000 1.148 162 W HN 0.100 nan 8.180 nan 0.000 0.498 163 L N 0.392 121.680 121.223 0.108 0.000 2.043 163 L HA -0.289 4.049 4.340 -0.005 0.000 0.212 163 L C 2.151 179.064 176.870 0.071 0.000 1.075 163 L CA 1.493 56.316 54.840 -0.029 0.000 0.752 163 L CB -0.963 40.864 42.059 -0.386 0.000 0.891 163 L HN -0.005 nan 8.230 nan 0.000 0.432 164 N N -1.026 117.763 118.700 0.147 0.000 2.270 164 N HA -0.098 4.639 4.740 -0.005 0.000 0.181 164 N C 1.831 177.421 175.510 0.133 0.000 1.016 164 N CA 1.500 54.650 53.050 0.166 0.000 0.870 164 N CB -0.306 38.281 38.487 0.165 0.000 0.979 164 N HN 0.284 nan 8.380 nan 0.000 0.431 165 T N 1.774 116.415 114.554 0.145 0.000 2.812 165 T HA 0.086 4.433 4.350 -0.005 0.000 0.264 165 T C 2.164 176.985 174.700 0.201 0.000 1.042 165 T CA 0.451 62.648 62.100 0.161 0.000 1.140 165 T CB -0.126 68.850 68.868 0.180 0.000 0.870 165 T HN 0.097 nan 8.240 nan 0.000 0.445 166 L N 0.758 122.071 121.223 0.150 0.000 2.046 166 L HA -0.099 4.238 4.340 -0.005 0.000 0.208 166 L C 2.851 179.814 176.870 0.154 0.000 1.077 166 L CA 1.148 56.066 54.840 0.129 0.000 0.747 166 L CB -0.495 41.559 42.059 -0.009 0.000 0.896 166 L HN 0.277 nan 8.230 nan 0.000 0.432 167 S N -1.148 114.620 115.700 0.113 0.000 2.395 167 S HA -0.111 4.356 4.470 -0.005 0.000 0.225 167 S C 2.105 176.757 174.600 0.087 0.000 1.027 167 S CA 1.464 59.723 58.200 0.097 0.000 0.965 167 S CB 0.044 63.302 63.200 0.097 0.000 0.812 167 S HN 0.377 nan 8.310 nan 0.000 0.482 168 S N 0.666 116.418 115.700 0.086 0.000 2.425 168 S HA 0.152 4.619 4.470 -0.005 0.000 0.225 168 S C 1.636 176.240 174.600 0.006 0.000 1.024 168 S CA 0.732 58.961 58.200 0.048 0.000 0.951 168 S CB -0.054 63.175 63.200 0.048 0.000 0.796 168 S HN 0.389 nan 8.310 nan 0.000 0.498 169 K N -0.124 120.281 120.400 0.008 0.000 2.335 169 K HA 0.279 4.596 4.320 -0.005 0.000 0.195 169 K C 0.430 176.790 176.600 -0.400 0.000 1.058 169 K CA 0.575 56.740 56.287 -0.203 0.000 0.988 169 K CB 0.050 32.382 32.500 -0.280 0.000 0.880 169 K HN 0.361 nan 8.250 nan 0.000 0.513 170 Y N -0.980 119.313 120.300 -0.012 0.000 2.527 170 Y HA 0.317 4.864 4.550 -0.004 0.000 0.247 170 Y C 1.019 176.912 175.900 -0.012 0.000 1.138 170 Y CA -0.301 57.787 58.100 -0.020 0.000 1.228 170 Y CB 0.927 39.361 38.460 -0.043 0.000 1.252 170 Y HN 0.080 nan 8.280 nan 0.000 0.531 171 G N 1.545 110.418 108.800 0.122 0.000 2.198 171 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.260 171 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.260 171 G C -0.081 174.870 174.900 0.085 0.000 1.025 171 G CA 0.219 45.369 45.100 0.083 0.000 0.769 171 G HN 0.355 nan 8.290 nan 0.000 0.507 172 I N 0.872 121.496 120.570 0.090 0.000 2.321 172 I HA 0.435 4.602 4.170 -0.005 0.000 0.291 172 I C 0.450 176.592 176.117 0.042 0.000 0.998 172 I CA -0.327 60.998 61.300 0.042 0.000 1.227 172 I CB 1.950 39.929 38.000 -0.035 0.000 1.368 172 I HN 0.099 nan 8.210 nan 0.000 0.466 173 T N 7.745 122.333 114.554 0.056 0.000 2.809 173 T HA 0.557 4.904 4.350 -0.005 0.000 0.296 173 T C -0.445 174.299 174.700 0.074 0.000 1.015 173 T CA -0.457 61.680 62.100 0.062 0.000 0.954 173 T CB 0.173 69.086 68.868 0.074 0.000 0.950 173 T HN 0.315 nan 8.240 nan 0.000 0.450 174 L N 3.948 125.202 121.223 0.053 0.000 2.399 174 L HA 0.535 4.872 4.340 -0.005 0.000 0.265 174 L C 0.641 177.565 176.870 0.090 0.000 1.089 174 L CA -0.929 53.961 54.840 0.083 0.000 0.802 174 L CB 1.251 43.338 42.059 0.046 0.000 1.180 174 L HN 0.560 nan 8.230 nan 0.000 0.454 175 Q N 4.125 124.001 119.800 0.125 0.000 2.456 175 Q HA 0.286 4.623 4.340 -0.005 0.000 0.234 175 Q C -2.413 173.664 176.000 0.130 0.000 1.061 175 Q CA -1.797 54.087 55.803 0.136 0.000 0.896 175 Q CB 1.093 29.935 28.738 0.173 0.000 1.233 175 Q HN 0.238 nan 8.270 nan 0.000 0.506 176 P HA 0.162 nan 4.420 nan 0.000 0.287 176 P C -1.071 176.282 177.300 0.088 0.000 1.294 176 P CA -0.023 63.134 63.100 0.095 0.000 0.776 176 P CB 0.891 32.615 31.700 0.040 0.000 0.889 177 L N 4.497 125.771 121.223 0.085 0.000 2.362 177 L HA 0.516 4.854 4.340 -0.005 0.000 0.275 177 L C -0.272 176.614 176.870 0.028 0.000 0.998 177 L CA -0.949 53.878 54.840 -0.021 0.000 0.820 177 L CB 1.933 43.901 42.059 -0.150 0.000 1.270 177 L HN 0.289 nan 8.230 nan 0.000 0.415 178 F N 4.807 124.673 119.950 -0.140 0.000 2.382 178 F HA 0.571 5.095 4.527 -0.004 0.000 0.361 178 F C -0.494 175.169 175.800 -0.229 0.000 1.109 178 F CA -0.443 57.498 58.000 -0.098 0.000 1.031 178 F CB 0.749 39.741 39.000 -0.015 0.000 1.234 178 F HN 0.223 nan 8.300 nan 0.000 0.445 179 I N 5.322 125.411 120.570 -0.802 0.000 2.321 179 I HA 0.166 4.333 4.170 -0.005 0.000 0.291 179 I C 0.470 176.160 176.117 -0.711 0.000 0.998 179 I CA -0.567 60.283 61.300 -0.750 0.000 1.227 179 I CB 1.704 39.054 38.000 -1.085 0.000 1.368 179 I HN 0.508 nan 8.210 nan 0.000 0.466 180 T N 4.742 119.068 114.554 -0.381 0.000 2.907 180 T HA 0.113 4.460 4.350 -0.005 0.000 0.298 180 T C 0.622 175.276 174.700 -0.077 0.000 1.017 180 T CA -0.330 61.646 62.100 -0.207 0.000 1.118 180 T CB 0.410 69.276 68.868 -0.003 0.000 0.948 180 T HN 0.772 nan 8.240 nan 0.000 0.531 181 C N 3.765 123.064 119.300 -0.003 0.000 2.780 181 C HA 0.354 4.811 4.460 -0.005 0.000 0.287 181 C C 0.806 175.794 174.990 -0.005 0.000 1.288 181 C CA -0.450 58.625 59.018 0.096 0.000 1.713 181 C CB -1.216 26.573 27.740 0.082 0.000 1.955 181 C HN 0.901 nan 8.230 nan 0.000 0.613 182 D N 0.703 121.089 120.400 -0.024 0.000 2.739 182 D HA 0.177 4.814 4.640 -0.005 0.000 0.335 182 D C -1.243 175.051 176.300 -0.010 0.000 1.216 182 D CA -1.454 52.509 54.000 -0.062 0.000 0.808 182 D CB 0.620 41.385 40.800 -0.058 0.000 1.121 182 D HN 0.117 nan 8.370 nan 0.000 0.499 183 P HA -0.143 nan 4.420 nan 0.000 0.221 183 P C 1.270 178.642 177.300 0.120 0.000 1.145 183 P CA 0.647 63.745 63.100 -0.003 0.000 0.795 183 P CB 0.353 32.017 31.700 -0.060 0.000 0.775 184 A N 0.697 123.613 122.820 0.160 0.000 1.908 184 A HA -0.163 4.154 4.320 -0.005 0.000 0.218 184 A C 2.365 180.085 177.584 0.226 0.000 1.181 184 A CA 1.475 53.721 52.037 0.349 0.000 0.627 184 A CB -0.853 18.402 19.000 0.426 0.000 0.818 184 A HN 0.154 nan 8.150 nan 0.000 0.445 185 R N -1.107 119.499 120.500 0.177 0.000 2.225 185 R HA 0.064 4.401 4.340 -0.005 0.000 0.194 185 R C -0.481 175.867 176.300 0.081 0.000 0.957 185 R CA 0.301 56.474 56.100 0.122 0.000 1.042 185 R CB 0.165 30.517 30.300 0.086 0.000 1.004 185 R HN 0.260 nan 8.270 nan 0.000 0.509 186 D N 2.197 122.643 120.400 0.076 0.000 2.619 186 D HA 0.028 4.665 4.640 -0.005 0.000 0.224 186 D C -0.052 176.287 176.300 0.066 0.000 1.133 186 D CA 0.157 54.195 54.000 0.063 0.000 1.017 186 D CB 0.507 41.350 40.800 0.072 0.000 1.077 186 D HN 0.116 nan 8.370 nan 0.000 0.503 187 S N 0.640 116.378 115.700 0.064 0.000 2.608 187 S HA 0.258 4.725 4.470 -0.005 0.000 0.261 187 S C -1.546 173.082 174.600 0.047 0.000 1.314 187 S CA -1.029 57.207 58.200 0.060 0.000 0.992 187 S CB 1.437 64.673 63.200 0.060 0.000 0.935 187 S HN -0.045 nan 8.310 nan 0.000 0.564 188 P HA -0.097 nan 4.420 nan 0.000 0.216 188 P C 1.597 178.909 177.300 0.019 0.000 1.153 188 P CA 2.050 65.160 63.100 0.017 0.000 0.858 188 P CB -0.260 31.456 31.700 0.027 0.000 0.789 189 A N -0.797 122.045 122.820 0.038 0.000 1.902 189 A HA -0.158 4.159 4.320 -0.005 0.000 0.217 189 A C 2.338 179.949 177.584 0.045 0.000 1.181 189 A CA 1.793 53.856 52.037 0.043 0.000 0.623 189 A CB -1.676 17.352 19.000 0.047 0.000 0.818 189 A HN 0.031 nan 8.150 nan 0.000 0.443 190 V N 0.140 120.083 119.914 0.048 0.000 2.407 190 V HA -0.236 3.881 4.120 -0.005 0.000 0.248 190 V C 2.542 178.681 176.094 0.075 0.000 1.055 190 V CA 1.808 64.141 62.300 0.054 0.000 1.049 190 V CB -0.677 31.171 31.823 0.043 0.000 0.662 190 V HN 0.554 nan 8.190 nan 0.000 0.455 191 L N -0.663 120.599 121.223 0.065 0.000 2.056 191 L HA -0.183 4.154 4.340 -0.005 0.000 0.207 191 L C 2.615 179.522 176.870 0.060 0.000 1.078 191 L CA 1.672 56.561 54.840 0.083 0.000 0.749 191 L CB -0.580 41.515 42.059 0.061 0.000 0.901 191 L HN 0.285 nan 8.230 nan 0.000 0.433 192 K N -0.090 120.321 120.400 0.018 0.000 2.009 192 K HA -0.265 4.052 4.320 -0.005 0.000 0.210 192 K C 2.045 178.666 176.600 0.036 0.000 1.049 192 K CA 1.819 58.111 56.287 0.008 0.000 0.929 192 K CB -0.127 32.386 32.500 0.022 0.000 0.714 192 K HN 0.100 nan 8.250 nan 0.000 0.440 193 E N 0.504 120.736 120.200 0.053 0.000 2.058 193 E HA -0.234 4.113 4.350 -0.005 0.000 0.194 193 E C 1.867 178.508 176.600 0.069 0.000 0.997 193 E CA 1.393 57.823 56.400 0.050 0.000 0.801 193 E CB -0.381 29.353 29.700 0.056 0.000 0.746 193 E HN 0.326 nan 8.360 nan 0.000 0.450 194 Y N 0.601 120.886 120.300 -0.026 0.000 2.145 194 Y HA -0.100 4.447 4.550 -0.005 0.000 0.286 194 Y C 1.816 177.741 175.900 0.042 0.000 1.145 194 Y CA 1.833 59.922 58.100 -0.018 0.000 1.148 194 Y CB -0.252 38.169 38.460 -0.065 0.000 0.981 194 Y HN 0.078 nan 8.280 nan 0.000 0.507 195 L N 0.278 121.476 121.223 -0.042 0.000 2.551 195 L HA -0.100 4.237 4.340 -0.005 0.000 0.228 195 L C 2.382 179.235 176.870 -0.028 0.000 1.153 195 L CA 0.997 55.805 54.840 -0.053 0.000 0.851 195 L CB -0.697 41.322 42.059 -0.066 0.000 0.959 195 L HN 0.340 nan 8.230 nan 0.000 0.451 196 S N -1.729 113.925 115.700 -0.076 0.000 2.474 196 S HA -0.139 4.329 4.470 -0.005 0.000 0.235 196 S C 1.173 175.649 174.600 -0.206 0.000 0.997 196 S CA 0.838 58.981 58.200 -0.096 0.000 0.949 196 S CB -0.200 62.959 63.200 -0.068 0.000 0.766 196 S HN 0.406 nan 8.310 nan 0.000 0.517 197 D N 0.153 120.317 120.400 -0.394 0.000 2.340 197 D HA 0.350 4.987 4.640 -0.005 0.000 0.217 197 D C -0.397 175.318 176.300 -0.975 0.000 1.081 197 D CA 0.157 53.749 54.000 -0.681 0.000 0.842 197 D CB 0.145 40.425 40.800 -0.866 0.000 0.934 197 D HN 0.403 nan 8.370 nan 0.000 0.511 198 F N -0.704 119.114 119.950 -0.221 0.000 2.740 198 F HA 0.212 4.737 4.527 -0.004 0.000 0.357 198 F C 0.848 176.596 175.800 -0.087 0.000 1.141 198 F CA -1.269 56.627 58.000 -0.174 0.000 1.044 198 F CB 0.537 39.395 39.000 -0.238 0.000 1.430 198 F HN -0.171 nan 8.300 nan 0.000 0.518 199 H N 4.364 123.499 119.070 0.107 0.000 3.167 199 H HA -0.019 4.534 4.556 -0.005 0.000 0.306 199 H C -1.654 173.698 175.328 0.040 0.000 0.965 199 H CA -0.537 55.537 56.048 0.044 0.000 1.408 199 H CB 1.078 30.861 29.762 0.035 0.000 1.406 199 H HN 0.194 nan 8.280 nan 0.000 0.576 200 P HA -0.085 nan 4.420 nan 0.000 0.228 200 P C 1.099 178.517 177.300 0.196 0.000 1.151 200 P CA 0.710 63.851 63.100 0.068 0.000 0.770 200 P CB 0.415 32.094 31.700 -0.034 0.000 0.786 201 S N -0.656 115.286 115.700 0.403 0.000 2.501 201 S HA 0.127 4.594 4.470 -0.005 0.000 0.220 201 S C 1.086 175.794 174.600 0.180 0.000 0.997 201 S CA -0.233 58.134 58.200 0.279 0.000 0.919 201 S CB -0.528 62.835 63.200 0.270 0.000 0.778 201 S HN 0.116 nan 8.310 nan 0.000 0.523 202 I N 2.734 123.405 120.570 0.169 0.000 2.668 202 I HA 0.022 4.189 4.170 -0.005 0.000 0.285 202 I C -0.309 175.854 176.117 0.077 0.000 1.168 202 I CA -0.070 61.288 61.300 0.096 0.000 1.424 202 I CB 0.344 38.382 38.000 0.064 0.000 1.377 202 I HN 0.104 nan 8.210 nan 0.000 0.560 203 L N 7.420 128.677 121.223 0.056 0.000 2.272 203 L HA 0.605 4.942 4.340 -0.005 0.000 0.289 203 L C 0.344 177.191 176.870 -0.039 0.000 1.032 203 L CA 0.080 54.919 54.840 -0.002 0.000 0.810 203 L CB 1.272 43.331 42.059 0.000 0.000 1.205 203 L HN 0.561 nan 8.230 nan 0.000 0.422 204 G N 6.019 114.782 108.800 -0.061 0.000 2.372 204 G HA2 0.546 4.503 3.960 -0.005 0.000 0.283 204 G HA3 0.546 4.503 3.960 -0.005 0.000 0.283 204 G C -1.006 173.839 174.900 -0.092 0.000 1.177 204 G CA -0.517 44.594 45.100 0.020 0.000 0.842 204 G HN 0.614 nan 8.290 nan 0.000 0.503 205 L N 1.110 122.271 121.223 -0.104 0.000 2.362 205 L HA 0.743 5.080 4.340 -0.005 0.000 0.271 205 L C 0.297 177.105 176.870 -0.105 0.000 1.002 205 L CA -0.715 54.023 54.840 -0.169 0.000 0.818 205 L CB 2.577 44.439 42.059 -0.327 0.000 1.298 205 L HN 0.663 nan 8.230 nan 0.000 0.420 206 T N 0.436 114.960 114.554 -0.050 0.000 2.647 206 T HA 0.900 5.247 4.350 -0.005 0.000 0.295 206 T C -0.743 173.963 174.700 0.009 0.000 1.126 206 T CA 0.146 62.233 62.100 -0.022 0.000 1.040 206 T CB 2.095 70.970 68.868 0.012 0.000 1.472 206 T HN 0.955 nan 8.240 nan 0.000 0.500 207 G N 0.374 109.187 108.800 0.022 0.000 2.336 207 G HA2 0.457 4.414 3.960 -0.005 0.000 0.286 207 G HA3 0.457 4.414 3.960 -0.005 0.000 0.286 207 G C -0.289 174.648 174.900 0.060 0.000 1.269 207 G CA 0.234 45.355 45.100 0.034 0.000 0.873 207 G HN 1.157 nan 8.290 nan 0.000 0.494 208 T N -1.446 113.145 114.554 0.062 0.000 2.788 208 T HA 0.451 4.798 4.350 -0.005 0.000 0.287 208 T C 1.193 176.003 174.700 0.184 0.000 1.007 208 T CA 0.085 62.268 62.100 0.137 0.000 1.005 208 T CB 0.797 69.713 68.868 0.080 0.000 1.012 208 T HN 0.333 nan 8.240 nan 0.000 0.530 209 F N 0.567 120.511 119.950 -0.010 0.000 2.095 209 F HA -0.132 4.392 4.527 -0.006 0.000 0.298 209 F C 2.462 178.169 175.800 -0.155 0.000 1.104 209 F CA 1.305 59.290 58.000 -0.026 0.000 1.232 209 F CB -0.194 38.841 39.000 0.057 0.000 0.987 209 F HN 0.551 nan 8.300 nan 0.000 0.475 210 D N 0.121 120.587 120.400 0.110 0.000 2.117 210 D HA -0.161 4.476 4.640 -0.005 0.000 0.197 210 D C 2.020 178.287 176.300 -0.055 0.000 0.987 210 D CA 1.279 55.280 54.000 0.001 0.000 0.829 210 D CB -0.417 40.394 40.800 0.019 0.000 0.961 210 D HN 0.406 nan 8.370 nan 0.000 0.460 211 E N 0.079 120.260 120.200 -0.030 0.000 2.072 211 E HA -0.092 4.256 4.350 -0.005 0.000 0.191 211 E C 2.270 178.831 176.600 -0.065 0.000 0.985 211 E CA 0.518 56.909 56.400 -0.016 0.000 0.801 211 E CB 0.163 29.864 29.700 0.002 0.000 0.750 211 E HN 0.069 nan 8.360 nan 0.000 0.452 212 V N 1.456 121.276 119.914 -0.157 0.000 2.427 212 V HA -0.233 3.884 4.120 -0.005 0.000 0.248 212 V C 2.315 178.140 176.094 -0.448 0.000 1.051 212 V CA 1.619 63.766 62.300 -0.255 0.000 1.048 212 V CB -0.348 31.311 31.823 -0.274 0.000 0.666 212 V HN 0.173 nan 8.190 nan 0.000 0.456 213 K N 0.599 120.596 120.400 -0.673 0.000 2.057 213 K HA -0.267 4.050 4.320 -0.005 0.000 0.207 213 K C 2.048 178.464 176.600 -0.305 0.000 1.049 213 K CA 2.084 57.928 56.287 -0.737 0.000 0.931 213 K CB -0.224 31.929 32.500 -0.578 0.000 0.714 213 K HN 0.513 nan 8.250 nan 0.000 0.440 214 N N 0.253 118.851 118.700 -0.168 0.000 2.084 214 N HA -0.150 4.587 4.740 -0.005 0.000 0.190 214 N C 1.540 177.048 175.510 -0.004 0.000 1.030 214 N CA 1.718 54.736 53.050 -0.053 0.000 0.849 214 N CB -0.217 38.280 38.487 0.016 0.000 1.012 214 N HN 0.264 nan 8.380 nan 0.000 0.423 215 A N -0.080 122.746 122.820 0.010 0.000 1.908 215 A HA -0.144 4.173 4.320 -0.005 0.000 0.218 215 A C 2.647 180.264 177.584 0.055 0.000 1.181 215 A CA 1.540 53.613 52.037 0.060 0.000 0.627 215 A CB -1.223 17.727 19.000 -0.084 0.000 0.818 215 A HN 0.591 nan 8.150 nan 0.000 0.445 216 C N -0.801 118.451 119.300 -0.081 0.000 2.429 216 C HA -0.057 4.400 4.460 -0.005 0.000 0.277 216 C C 2.706 177.550 174.990 -0.243 0.000 1.262 216 C CA 1.276 60.139 59.018 -0.260 0.000 1.733 216 C CB -0.887 26.734 27.740 -0.199 0.000 2.010 216 C HN 0.687 nan 8.230 nan 0.000 0.483 217 K N 0.928 121.232 120.400 -0.160 0.000 2.026 217 K HA -0.177 4.140 4.320 -0.005 0.000 0.208 217 K C 2.030 178.538 176.600 -0.153 0.000 1.048 217 K CA 1.333 57.527 56.287 -0.155 0.000 0.929 217 K CB -0.115 32.322 32.500 -0.104 0.000 0.713 217 K HN 0.310 nan 8.250 nan 0.000 0.439 218 K N 0.012 120.366 120.400 -0.078 0.000 2.103 218 K HA -0.166 4.151 4.320 -0.005 0.000 0.207 218 K C 1.759 178.175 176.600 -0.307 0.000 1.048 218 K CA 1.437 57.653 56.287 -0.119 0.000 0.930 218 K CB -0.349 32.165 32.500 0.022 0.000 0.716 218 K HN 0.328 nan 8.250 nan 0.000 0.444 219 Y N 0.626 120.729 120.300 -0.328 0.000 2.493 219 Y HA 0.188 4.737 4.550 -0.002 0.000 0.275 219 Y C -0.038 175.540 175.900 -0.537 0.000 1.183 219 Y CA -0.308 57.490 58.100 -0.502 0.000 1.258 219 Y CB 0.052 38.064 38.460 -0.746 0.000 1.108 219 Y HN 0.002 nan 8.280 nan 0.000 0.521 220 R N -0.323 119.970 120.500 -0.345 0.000 3.416 220 R HA -0.146 4.191 4.340 -0.005 0.000 0.263 220 R C -1.046 174.979 176.300 -0.458 0.000 1.053 220 R CA 0.347 56.217 56.100 -0.385 0.000 0.705 220 R CB -2.341 27.762 30.300 -0.328 0.000 1.124 220 R HN 0.003 nan 8.270 nan 0.000 0.444 221 V N 1.711 121.328 119.914 -0.495 0.000 2.394 221 V HA 0.230 4.347 4.120 -0.005 0.000 0.282 221 V C 0.291 176.184 176.094 -0.335 0.000 1.031 221 V CA -0.592 61.429 62.300 -0.465 0.000 0.881 221 V CB 1.005 32.358 31.823 -0.785 0.000 0.982 221 V HN 0.076 nan 8.190 nan 0.000 0.451 222 Y N 4.665 124.899 120.300 -0.111 0.000 2.526 222 Y HA 0.268 4.815 4.550 -0.004 0.000 0.330 222 Y C -0.070 175.829 175.900 -0.002 0.000 1.156 222 Y CA 0.181 58.253 58.100 -0.047 0.000 1.419 222 Y CB 0.385 38.814 38.460 -0.051 0.000 1.250 222 Y HN 0.609 nan 8.280 nan 0.000 0.540 223 F N 3.864 123.829 119.950 0.025 0.000 2.458 223 F HA 0.620 5.145 4.527 -0.004 0.000 0.336 223 F C -0.369 175.421 175.800 -0.017 0.000 1.114 223 F CA -0.744 57.234 58.000 -0.036 0.000 0.987 223 F CB 1.070 40.026 39.000 -0.074 0.000 1.130 223 F HN 0.426 nan 8.300 nan 0.000 0.458 224 S N 2.819 118.034 115.700 -0.809 0.000 2.566 224 S HA 0.748 5.215 4.470 -0.005 0.000 0.298 224 S C -0.512 173.559 174.600 -0.883 0.000 1.083 224 S CA -0.463 57.382 58.200 -0.591 0.000 0.978 224 S CB 1.458 64.456 63.200 -0.337 0.000 1.073 224 S HN 0.834 nan 8.310 nan 0.000 0.491 225 T N -0.456 113.847 114.554 -0.418 0.000 2.928 225 T HA 0.659 5.006 4.350 -0.005 0.000 0.284 225 T C -2.910 171.660 174.700 -0.218 0.000 1.008 225 T CA -1.870 60.095 62.100 -0.225 0.000 1.057 225 T CB 0.166 69.086 68.868 0.087 0.000 1.018 225 T HN 0.460 nan 8.240 nan 0.000 0.493 226 P HA 0.241 nan 4.420 nan 0.000 0.266 226 P C -2.101 174.980 177.300 -0.364 0.000 1.195 226 P CA -0.912 61.873 63.100 -0.524 0.000 0.768 226 P CB -0.276 30.981 31.700 -0.738 0.000 0.838 227 P HA 0.066 nan 4.420 nan 0.000 0.274 227 P C -0.446 176.743 177.300 -0.185 0.000 1.246 227 P CA -0.252 62.729 63.100 -0.198 0.000 0.795 227 P CB 0.600 32.219 31.700 -0.135 0.000 1.006 228 N N 0.646 119.280 118.700 -0.110 0.000 3.027 228 N HA 0.098 4.835 4.740 -0.005 0.000 0.309 228 N C 0.297 175.768 175.510 -0.065 0.000 1.222 228 N CA 0.112 53.112 53.050 -0.083 0.000 1.187 228 N CB -0.594 37.859 38.487 -0.056 0.000 1.458 228 N HN 0.255 nan 8.380 nan 0.000 0.535 229 V N -1.926 117.942 119.914 -0.077 0.000 2.973 229 V HA 0.415 4.532 4.120 -0.005 0.000 0.314 229 V C 0.624 176.713 176.094 -0.009 0.000 1.066 229 V CA -1.243 61.040 62.300 -0.029 0.000 1.021 229 V CB 1.388 33.211 31.823 0.000 0.000 1.076 229 V HN 0.077 nan 8.190 nan 0.000 0.462 230 K N 2.564 122.971 120.400 0.012 0.000 2.469 230 K HA 0.227 4.544 4.320 -0.005 0.000 0.274 230 K C -2.298 174.323 176.600 0.035 0.000 0.983 230 K CA -0.943 55.355 56.287 0.018 0.000 0.974 230 K CB -0.026 32.487 32.500 0.021 0.000 0.913 230 K HN 0.660 nan 8.250 nan 0.000 0.493 231 P HA -0.072 nan 4.420 nan 0.000 0.267 231 P C 0.516 177.852 177.300 0.059 0.000 1.205 231 P CA 0.548 63.676 63.100 0.047 0.000 0.765 231 P CB 0.760 32.480 31.700 0.033 0.000 0.828 232 G N 1.789 110.639 108.800 0.084 0.000 2.195 232 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.246 232 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.246 232 G C 0.150 175.100 174.900 0.082 0.000 0.984 232 G CA 0.071 45.216 45.100 0.076 0.000 0.633 232 G HN 0.707 nan 8.290 nan 0.000 0.525 233 Q N 0.865 120.728 119.800 0.106 0.000 2.286 233 Q HA 0.462 4.799 4.340 -0.005 0.000 0.257 233 Q C -0.182 175.920 176.000 0.170 0.000 0.941 233 Q CA -0.593 55.275 55.803 0.109 0.000 0.912 233 Q CB 0.641 29.436 28.738 0.094 0.000 1.192 233 Q HN 0.238 nan 8.270 nan 0.000 0.410 234 D N 2.003 122.461 120.400 0.097 0.000 2.382 234 D HA 0.152 4.789 4.640 -0.005 0.000 0.240 234 D C -1.284 175.092 176.300 0.126 0.000 1.146 234 D CA 0.537 54.554 54.000 0.028 0.000 0.897 234 D CB 0.391 41.186 40.800 -0.009 0.000 1.197 234 D HN 0.445 nan 8.370 nan 0.000 0.432 235 Y N -0.919 119.390 120.300 0.015 0.000 2.624 235 Y HA 0.457 5.004 4.550 -0.005 0.000 0.334 235 Y C -1.293 174.581 175.900 -0.043 0.000 1.155 235 Y CA -1.317 56.772 58.100 -0.018 0.000 1.046 235 Y CB 0.429 38.864 38.460 -0.043 0.000 1.316 235 Y HN 0.165 nan 8.280 nan 0.000 0.457 236 L N 2.376 123.667 121.223 0.113 0.000 2.418 236 L HA 0.689 5.026 4.340 -0.005 0.000 0.265 236 L C -0.633 176.150 176.870 -0.145 0.000 1.143 236 L CA -1.130 53.699 54.840 -0.019 0.000 0.809 236 L CB 1.187 43.255 42.059 0.015 0.000 1.124 236 L HN 0.566 nan 8.230 nan 0.000 0.456 237 V N 0.702 120.332 119.914 -0.474 0.000 2.638 237 V HA 0.240 4.357 4.120 -0.005 0.000 0.306 237 V C -0.607 175.266 176.094 -0.369 0.000 1.052 237 V CA -0.774 61.138 62.300 -0.647 0.000 0.885 237 V CB 1.983 32.930 31.823 -1.461 0.000 0.999 237 V HN 0.618 nan 8.190 nan 0.000 0.424 238 D N 4.008 124.278 120.400 -0.217 0.000 2.350 238 D HA 0.430 5.067 4.640 -0.005 0.000 0.249 238 D C -0.356 175.976 176.300 0.053 0.000 1.119 238 D CA 0.459 54.431 54.000 -0.046 0.000 0.886 238 D CB 0.546 41.298 40.800 -0.078 0.000 1.195 238 D HN 0.834 nan 8.370 nan 0.000 0.437 239 H N -0.589 118.455 119.070 -0.043 0.000 2.948 239 H HA 0.386 4.939 4.556 -0.005 0.000 0.315 239 H C -1.374 173.939 175.328 -0.024 0.000 1.360 239 H CA -0.846 55.185 56.048 -0.028 0.000 1.125 239 H CB 0.513 30.294 29.762 0.032 0.000 1.844 239 H HN 0.231 nan 8.280 nan 0.000 0.529 240 S N -0.356 115.225 115.700 -0.199 0.000 2.616 240 S HA 0.369 4.836 4.470 -0.005 0.000 0.277 240 S C 0.475 174.895 174.600 -0.300 0.000 1.234 240 S CA -0.600 57.499 58.200 -0.168 0.000 1.028 240 S CB 0.308 63.552 63.200 0.073 0.000 0.988 240 S HN 0.491 nan 8.310 nan 0.000 0.522 241 I N 3.213 123.659 120.570 -0.206 0.000 3.928 241 I HA 0.462 4.629 4.170 -0.005 0.000 0.335 241 I C -1.078 174.870 176.117 -0.283 0.000 1.325 241 I CA -0.375 60.795 61.300 -0.218 0.000 1.107 241 I CB -0.411 37.417 38.000 -0.287 0.000 1.014 241 I HN 0.470 nan 8.210 nan 0.000 0.400 242 F N -0.282 119.618 119.950 -0.085 0.000 2.440 242 F HA 0.467 4.992 4.527 -0.003 0.000 0.328 242 F C -0.166 175.508 175.800 -0.210 0.000 1.070 242 F CA -0.417 57.492 58.000 -0.153 0.000 1.011 242 F CB 0.857 39.632 39.000 -0.376 0.000 1.226 242 F HN -0.309 nan 8.300 nan 0.000 0.491 243 F N 1.116 121.222 119.950 0.259 0.000 2.427 243 F HA 0.388 4.912 4.527 -0.005 0.000 0.346 243 F C -0.892 174.961 175.800 0.089 0.000 1.120 243 F CA -0.794 57.390 58.000 0.306 0.000 1.033 243 F CB 0.840 40.063 39.000 0.371 0.000 1.126 243 F HN 0.218 nan 8.300 nan 0.000 0.462 244 Y N 4.393 124.999 120.300 0.509 0.000 2.385 244 Y HA 0.403 4.950 4.550 -0.005 0.000 0.341 244 Y C -0.304 175.816 175.900 0.367 0.000 0.965 244 Y CA -0.979 57.404 58.100 0.471 0.000 1.180 244 Y CB 0.940 39.728 38.460 0.547 0.000 1.139 244 Y HN 0.354 nan 8.280 nan 0.000 0.502 245 L N 5.538 126.950 121.223 0.315 0.000 2.281 245 L HA 0.454 4.791 4.340 -0.005 0.000 0.285 245 L C -0.889 176.087 176.870 0.176 0.000 1.074 245 L CA -0.425 54.521 54.840 0.177 0.000 0.817 245 L CB 0.163 42.205 42.059 -0.028 0.000 1.168 245 L HN 0.490 nan 8.230 nan 0.000 0.434 246 M N 3.765 123.507 119.600 0.236 0.000 2.436 246 M HA 0.366 4.843 4.480 -0.005 0.000 0.331 246 M C -0.456 175.861 176.300 0.028 0.000 1.135 246 M CA -0.870 54.540 55.300 0.183 0.000 0.987 246 M CB 1.460 34.217 32.600 0.263 0.000 1.687 246 M HN 0.640 nan 8.290 nan 0.000 0.445 247 D N 3.362 123.682 120.400 -0.132 0.000 2.423 247 D HA 0.357 4.994 4.640 -0.005 0.000 0.255 247 D C -2.035 173.899 176.300 -0.610 0.000 1.174 247 D CA -1.666 51.966 54.000 -0.613 0.000 1.008 247 D CB 0.290 40.791 40.800 -0.499 0.000 1.101 247 D HN 0.290 nan 8.370 nan 0.000 0.516 248 P HA -0.138 nan 4.420 nan 0.000 0.229 248 P C 0.229 177.395 177.300 -0.223 0.000 1.150 248 P CA 1.074 63.863 63.100 -0.519 0.000 0.765 248 P CB 0.163 31.518 31.700 -0.575 0.000 0.783 249 E N -1.189 118.923 120.200 -0.148 0.000 2.501 249 E HA 0.250 4.597 4.350 -0.005 0.000 0.201 249 E C 1.051 177.643 176.600 -0.013 0.000 1.016 249 E CA 0.122 56.511 56.400 -0.019 0.000 0.920 249 E CB -0.127 29.619 29.700 0.076 0.000 1.023 249 E HN 0.161 nan 8.360 nan 0.000 0.474 250 G N 1.733 110.516 108.800 -0.030 0.000 2.148 250 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.254 250 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.254 250 G C 0.237 175.181 174.900 0.073 0.000 0.981 250 G CA 0.071 45.191 45.100 0.034 0.000 0.670 250 G HN 0.143 nan 8.290 nan 0.000 0.528 251 Q N -0.900 118.936 119.800 0.060 0.000 2.230 251 Q HA 0.531 4.868 4.340 -0.005 0.000 0.248 251 Q C 0.077 176.165 176.000 0.148 0.000 0.915 251 Q CA -0.914 54.950 55.803 0.101 0.000 0.900 251 Q CB 1.244 30.037 28.738 0.091 0.000 1.229 251 Q HN 0.317 nan 8.270 nan 0.000 0.439 252 F N 2.209 122.179 119.950 0.033 0.000 2.495 252 F HA 0.044 4.567 4.527 -0.006 0.000 0.365 252 F C 0.374 176.195 175.800 0.036 0.000 1.090 252 F CA 0.207 58.238 58.000 0.051 0.000 1.235 252 F CB 0.464 39.476 39.000 0.020 0.000 1.119 252 F HN 0.272 nan 8.300 nan 0.000 0.562 253 V N 3.065 122.529 119.914 -0.750 0.000 2.854 253 V HA 0.201 4.318 4.120 -0.005 0.000 0.236 253 V C -0.263 175.158 176.094 -1.121 0.000 1.157 253 V CA 0.760 62.622 62.300 -0.730 0.000 1.187 253 V CB -0.000 31.561 31.823 -0.436 0.000 0.949 253 V HN 0.783 nan 8.190 nan 0.000 0.488 254 D N -1.549 118.155 120.400 -1.160 0.000 2.648 254 D HA 0.580 5.218 4.640 -0.005 0.000 0.244 254 D C -1.556 174.618 176.300 -0.211 0.000 1.244 254 D CA 0.162 53.742 54.000 -0.699 0.000 0.772 254 D CB 2.155 42.645 40.800 -0.518 0.000 1.379 254 D HN 0.238 nan 8.370 nan 0.000 0.428 255 A N 2.347 125.198 122.820 0.052 0.000 2.310 255 A HA 0.637 4.954 4.320 -0.005 0.000 0.304 255 A C -0.817 176.851 177.584 0.141 0.000 1.231 255 A CA -0.570 51.487 52.037 0.033 0.000 0.799 255 A CB 0.233 19.128 19.000 -0.175 0.000 1.162 255 A HN 0.415 nan 8.150 nan 0.000 0.486 256 L N 3.519 124.872 121.223 0.217 0.000 2.257 256 L HA 0.566 4.903 4.340 -0.005 0.000 0.290 256 L C 1.002 178.229 176.870 0.594 0.000 1.044 256 L CA -0.393 54.611 54.840 0.273 0.000 0.810 256 L CB 1.190 43.257 42.059 0.013 0.000 1.193 256 L HN 0.779 nan 8.230 nan 0.000 0.425 257 G N 1.728 110.910 108.800 0.637 0.000 2.583 257 G HA2 0.235 4.192 3.960 -0.005 0.000 0.280 257 G HA3 0.235 4.192 3.960 -0.005 0.000 0.280 257 G C 0.671 175.732 174.900 0.269 0.000 1.376 257 G CA -0.597 44.612 45.100 0.182 0.000 1.043 257 G HN 0.734 nan 8.290 nan 0.000 0.538 258 R N -0.381 120.151 120.500 0.055 0.000 2.170 258 R HA -0.162 4.175 4.340 -0.005 0.000 0.242 258 R C 2.190 178.581 176.300 0.151 0.000 1.145 258 R CA 1.937 58.096 56.100 0.099 0.000 0.984 258 R CB -0.470 29.837 30.300 0.011 0.000 0.869 258 R HN 0.582 nan 8.270 nan 0.000 0.455 259 N N -0.314 118.472 118.700 0.143 0.000 2.037 259 N HA -0.214 4.523 4.740 -0.005 0.000 0.196 259 N C -0.169 175.336 175.510 -0.008 0.000 1.034 259 N CA 1.488 54.544 53.050 0.010 0.000 0.861 259 N CB -0.471 37.944 38.487 -0.121 0.000 1.039 259 N HN 0.214 nan 8.380 nan 0.000 0.427 260 Y N 1.116 121.533 120.300 0.195 0.000 2.377 260 Y HA 0.122 4.669 4.550 -0.005 0.000 0.330 260 Y C 0.729 176.835 175.900 0.342 0.000 1.108 260 Y CA -0.956 57.285 58.100 0.235 0.000 1.308 260 Y CB 0.220 38.816 38.460 0.227 0.000 1.216 260 Y HN 0.201 nan 8.280 nan 0.000 0.518 261 D N 0.248 120.892 120.400 0.408 0.000 2.589 261 D HA 0.214 4.851 4.640 -0.005 0.000 0.268 261 D C 0.604 177.226 176.300 0.536 0.000 1.182 261 D CA -0.483 53.727 54.000 0.350 0.000 1.087 261 D CB 0.336 41.246 40.800 0.183 0.000 1.186 261 D HN 0.330 nan 8.370 nan 0.000 0.620 262 E N -0.425 119.979 120.200 0.340 0.000 2.097 262 E HA -0.155 4.192 4.350 -0.005 0.000 0.196 262 E C 1.724 178.553 176.600 0.383 0.000 1.000 262 E CA 1.779 58.405 56.400 0.376 0.000 0.804 262 E CB -0.171 29.628 29.700 0.166 0.000 0.740 262 E HN 0.433 nan 8.360 nan 0.000 0.454 263 K N -0.587 119.950 120.400 0.229 0.000 2.063 263 K HA 0.090 4.407 4.320 -0.005 0.000 0.204 263 K C 2.300 178.951 176.600 0.085 0.000 1.039 263 K CA 1.306 57.674 56.287 0.136 0.000 0.957 263 K CB -0.244 32.314 32.500 0.098 0.000 0.764 263 K HN -0.019 nan 8.250 nan 0.000 0.447 264 T N 0.933 115.557 114.554 0.117 0.000 2.803 264 T HA -0.129 4.218 4.350 -0.005 0.000 0.269 264 T C 1.923 176.692 174.700 0.115 0.000 1.052 264 T CA 1.503 63.668 62.100 0.108 0.000 1.136 264 T CB -0.544 68.385 68.868 0.103 0.000 0.864 264 T HN 0.499 nan 8.240 nan 0.000 0.467 265 G N 1.034 109.872 108.800 0.063 0.000 2.418 265 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.217 265 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.217 265 G C 1.684 176.024 174.900 -0.933 0.000 1.158 265 G CA 0.868 45.630 45.100 -0.562 0.000 0.771 265 G HN 0.452 nan 8.290 nan 0.000 0.545 266 V N 1.508 121.000 119.914 -0.704 0.000 2.343 266 V HA -0.165 3.952 4.120 -0.005 0.000 0.247 266 V C 2.567 178.387 176.094 -0.457 0.000 1.051 266 V CA 2.079 64.041 62.300 -0.563 0.000 1.036 266 V CB -0.453 31.200 31.823 -0.284 0.000 0.654 266 V HN 0.290 nan 8.190 nan 0.000 0.451 267 D N 0.178 120.406 120.400 -0.287 0.000 2.116 267 D HA -0.220 4.417 4.640 -0.005 0.000 0.193 267 D C 2.172 178.323 176.300 -0.249 0.000 0.998 267 D CA 1.678 55.544 54.000 -0.224 0.000 0.836 267 D CB -0.182 40.561 40.800 -0.094 0.000 0.951 267 D HN 0.304 nan 8.370 nan 0.000 0.449 268 K N 1.055 121.324 120.400 -0.218 0.000 2.057 268 K HA -0.055 4.262 4.320 -0.005 0.000 0.207 268 K C 2.171 178.609 176.600 -0.270 0.000 1.049 268 K CA 0.741 56.896 56.287 -0.219 0.000 0.931 268 K CB -0.582 31.807 32.500 -0.186 0.000 0.714 268 K HN 0.151 nan 8.250 nan 0.000 0.440 269 I N -0.156 120.191 120.570 -0.371 0.000 2.142 269 I HA -0.280 3.887 4.170 -0.005 0.000 0.240 269 I C 2.054 177.944 176.117 -0.379 0.000 1.078 269 I CA 1.070 62.152 61.300 -0.363 0.000 1.343 269 I CB -0.324 37.385 38.000 -0.486 0.000 1.046 269 I HN -0.072 nan 8.210 nan 0.000 0.405 270 V N 0.793 120.441 119.914 -0.443 0.000 2.324 270 V HA -0.344 3.773 4.120 -0.005 0.000 0.250 270 V C 2.507 178.421 176.094 -0.300 0.000 1.060 270 V CA 2.271 64.309 62.300 -0.437 0.000 1.042 270 V CB -0.739 30.724 31.823 -0.600 0.000 0.650 270 V HN 0.510 nan 8.190 nan 0.000 0.450 271 E N -0.745 119.279 120.200 -0.292 0.000 2.058 271 E HA -0.275 4.072 4.350 -0.005 0.000 0.194 271 E C 2.261 178.704 176.600 -0.262 0.000 0.997 271 E CA 1.671 57.907 56.400 -0.272 0.000 0.801 271 E CB -0.127 29.369 29.700 -0.340 0.000 0.746 271 E HN 0.708 nan 8.360 nan 0.000 0.450 272 H N -0.493 118.470 119.070 -0.178 0.000 2.389 272 H HA -0.069 4.484 4.556 -0.005 0.000 0.299 272 H C 2.354 177.601 175.328 -0.135 0.000 1.081 272 H CA 1.365 57.337 56.048 -0.128 0.000 1.345 272 H CB -0.079 29.588 29.762 -0.159 0.000 1.393 272 H HN 0.120 nan 8.280 nan 0.000 0.520 273 V N 1.206 120.962 119.914 -0.263 0.000 2.295 273 V HA -0.221 3.897 4.120 -0.005 0.000 0.246 273 V C 2.533 178.620 176.094 -0.012 0.000 1.049 273 V CA 1.842 63.908 62.300 -0.390 0.000 1.024 273 V CB -0.350 31.146 31.823 -0.546 0.000 0.648 273 V HN 0.195 nan 8.190 nan 0.000 0.447 274 K N 1.373 121.747 120.400 -0.043 0.000 2.147 274 K HA -0.124 4.193 4.320 -0.005 0.000 0.205 274 K C 2.167 178.805 176.600 0.063 0.000 1.049 274 K CA 1.617 57.914 56.287 0.016 0.000 0.936 274 K CB -0.461 32.025 32.500 -0.023 0.000 0.722 274 K HN 0.637 nan 8.250 nan 0.000 0.446 275 S N -1.237 114.508 115.700 0.075 0.000 2.562 275 S HA -0.000 4.467 4.470 -0.005 0.000 0.221 275 S C 0.707 175.399 174.600 0.154 0.000 0.975 275 S CA -0.468 57.785 58.200 0.088 0.000 0.918 275 S CB -0.418 62.822 63.200 0.066 0.000 0.772 275 S HN 0.293 nan 8.310 nan 0.000 0.531 276 Y N 0.000 120.375 120.300 0.125 0.000 2.660 276 Y HA 0.000 4.547 4.550 -0.006 0.000 0.201 276 Y CA 0.000 58.194 58.100 0.156 0.000 1.940 276 Y CB 0.000 38.649 38.460 0.315 0.000 1.050 276 Y HN 0.000 nan 8.280 nan 0.000 0.758