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 1w0h_1_A DATA FIRST_RESID 123 DATA SEQUENCE ADSYYDYICI IDFEATCEEG NPPEFVHEII EFPVVLLNTH TLEIEDTFQQ DATA SEQUENCE YVRPEINTQL SDFCISLTGI TQDQVDRADT FPQVLKKVID WXKLKELGTK DATA SEQUENCE YKYSLLTDGS WDXSKFLNIQ CQLSRLKYPP FAKKWINIRK SYGNFYKVPR DATA SEQUENCE SQTKLTIXLE KLGXDYDGRP HCGLDDSKNI ARIAVRXLQD GCELRINEK 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 123 A HA 0.000 nan 4.320 nan 0.000 0.244 123 A C 0.000 177.594 177.584 0.017 0.000 1.274 123 A CA 0.000 52.041 52.037 0.006 0.000 0.836 123 A CB 0.000 19.002 19.000 0.003 0.000 0.831 124 D N 1.367 121.774 120.400 0.011 0.000 2.434 124 D HA 0.328 4.968 4.640 0.000 0.000 0.252 124 D C 1.220 177.557 176.300 0.061 0.000 1.185 124 D CA 1.270 55.285 54.000 0.026 0.000 0.886 124 D CB 0.663 41.465 40.800 0.003 0.000 1.148 124 D HN 0.667 nan 8.370 nan 0.000 0.483 125 S N 2.831 118.569 115.700 0.064 0.000 2.574 125 S HA -0.011 4.459 4.470 0.000 0.000 0.242 125 S C 1.499 176.122 174.600 0.038 0.000 0.982 125 S CA -0.618 57.617 58.200 0.059 0.000 0.977 125 S CB -0.405 62.825 63.200 0.049 0.000 0.814 125 S HN 0.566 nan 8.310 nan 0.000 0.464 126 Y N 2.335 122.564 120.300 -0.119 0.000 2.165 126 Y HA -0.003 4.548 4.550 0.000 0.000 0.286 126 Y C -0.079 175.595 175.900 -0.377 0.000 1.155 126 Y CA 1.160 59.090 58.100 -0.283 0.000 1.164 126 Y CB -0.073 38.135 38.460 -0.420 0.000 0.978 126 Y HN 0.348 nan 8.280 nan 0.000 0.513 127 Y N 0.368 120.737 120.300 0.115 0.000 2.420 127 Y HA 0.206 4.757 4.550 0.000 0.000 0.334 127 Y C 1.212 177.128 175.900 0.026 0.000 1.094 127 Y CA -1.232 56.904 58.100 0.059 0.000 1.126 127 Y CB 0.831 39.378 38.460 0.144 0.000 1.217 127 Y HN -0.044 nan 8.280 nan 0.000 0.462 128 D N 0.618 121.135 120.400 0.196 0.000 2.213 128 D HA -0.071 4.569 4.640 0.000 0.000 0.205 128 D C -0.539 175.595 176.300 -0.277 0.000 0.961 128 D CA 1.600 55.586 54.000 -0.022 0.000 0.853 128 D CB 0.213 41.079 40.800 0.111 0.000 0.967 128 D HN 0.406 nan 8.370 nan 0.000 0.496 129 Y N -0.760 119.618 120.300 0.130 0.000 2.534 129 Y HA 0.460 5.010 4.550 0.000 0.000 0.345 129 Y C -0.368 175.612 175.900 0.134 0.000 1.031 129 Y CA -0.822 57.320 58.100 0.070 0.000 1.022 129 Y CB 2.068 40.506 38.460 -0.036 0.000 1.292 129 Y HN -0.336 nan 8.280 nan 0.000 0.459 130 I N 2.228 122.954 120.570 0.261 0.000 2.465 130 I HA 0.397 4.567 4.170 0.000 0.000 0.291 130 I C -1.094 175.137 176.117 0.189 0.000 1.014 130 I CA -0.531 60.873 61.300 0.172 0.000 1.093 130 I CB 1.425 39.488 38.000 0.105 0.000 1.267 130 I HN 0.514 nan 8.210 nan 0.000 0.431 131 C N 7.054 126.472 119.300 0.196 0.000 2.264 131 C HA 0.537 4.997 4.460 0.000 0.000 0.324 131 C C 0.129 175.206 174.990 0.145 0.000 1.267 131 C CA -0.529 58.594 59.018 0.175 0.000 1.618 131 C CB -0.253 27.595 27.740 0.180 0.000 2.278 131 C HN 0.424 nan 8.230 nan 0.000 0.499 132 I N 4.955 125.591 120.570 0.109 0.000 2.331 132 I HA 0.469 4.639 4.170 0.000 0.000 0.292 132 I C 0.087 176.214 176.117 0.017 0.000 0.998 132 I CA 0.306 61.644 61.300 0.062 0.000 1.267 132 I CB 0.486 38.517 38.000 0.053 0.000 1.386 132 I HN 0.461 nan 8.210 nan 0.000 0.476 133 I N 5.273 125.810 120.570 -0.056 0.000 2.478 133 I HA 0.346 4.516 4.170 0.000 0.000 0.287 133 I C -1.176 174.738 176.117 -0.337 0.000 1.042 133 I CA -0.442 60.729 61.300 -0.215 0.000 1.067 133 I CB 2.002 39.835 38.000 -0.279 0.000 1.233 133 I HN 0.493 nan 8.210 nan 0.000 0.431 134 D N 5.830 126.029 120.400 -0.335 0.000 2.476 134 D HA 0.444 5.084 4.640 0.000 0.000 0.251 134 D C -0.988 175.186 176.300 -0.210 0.000 1.291 134 D CA -0.245 53.617 54.000 -0.230 0.000 0.939 134 D CB 1.035 41.802 40.800 -0.055 0.000 1.221 134 D HN 0.036 nan 8.370 nan 0.000 0.567 135 F N 1.706 121.647 119.950 -0.014 0.000 2.410 135 F HA 0.346 4.873 4.527 0.000 0.000 0.334 135 F C 1.198 176.915 175.800 -0.140 0.000 1.134 135 F CA -0.290 57.645 58.000 -0.107 0.000 1.227 135 F CB 0.740 39.624 39.000 -0.194 0.000 1.194 135 F HN 0.174 nan 8.300 nan 0.000 0.571 136 E N 0.940 121.192 120.200 0.087 0.000 2.202 136 E HA 0.738 5.088 4.350 0.000 0.000 0.272 136 E C -0.799 175.667 176.600 -0.224 0.000 0.951 136 E CA -0.812 55.548 56.400 -0.067 0.000 0.813 136 E CB 2.005 31.728 29.700 0.038 0.000 1.151 136 E HN 0.600 nan 8.360 nan 0.000 0.398 137 A N 0.904 123.509 122.820 -0.359 0.000 2.515 137 A HA 0.608 4.928 4.320 0.000 0.000 0.296 137 A C -0.138 177.428 177.584 -0.030 0.000 1.094 137 A CA -0.715 51.130 52.037 -0.320 0.000 0.718 137 A CB 0.875 19.415 19.000 -0.767 0.000 1.307 137 A HN 0.609 nan 8.150 nan 0.000 0.408 138 T N -1.155 113.474 114.554 0.124 0.000 2.937 138 T HA 0.430 4.780 4.350 0.000 0.000 0.316 138 T C 0.420 175.391 174.700 0.452 0.000 1.079 138 T CA 0.455 62.727 62.100 0.287 0.000 1.131 138 T CB -0.589 68.528 68.868 0.414 0.000 1.000 138 T HN 2.105 nan 8.240 nan 0.000 0.549 139 C N 0.561 119.983 119.300 0.204 0.000 3.306 139 C HA 0.828 5.288 4.460 0.000 0.000 0.335 139 C C -1.219 173.516 174.990 -0.425 0.000 1.382 139 C CA -1.098 57.921 59.018 0.002 0.000 1.254 139 C CB 0.912 28.780 27.740 0.213 0.000 1.555 139 C HN 1.086 nan 8.230 nan 0.000 0.463 140 E N -0.066 119.799 120.200 -0.559 0.000 2.336 140 E HA 0.435 4.785 4.350 0.000 0.000 0.267 140 E C -1.163 175.048 176.600 -0.648 0.000 0.906 140 E CA -0.535 55.537 56.400 -0.548 0.000 0.781 140 E CB 2.104 31.398 29.700 -0.678 0.000 1.261 140 E HN 0.791 nan 8.360 nan 0.000 0.436 141 E N 0.024 119.714 120.200 -0.850 0.000 2.465 141 E HA 0.092 4.442 4.350 0.000 0.000 0.260 141 E C 0.606 176.813 176.600 -0.655 0.000 0.980 141 E CA 1.222 56.867 56.400 -1.257 0.000 0.927 141 E CB 0.176 29.404 29.700 -0.787 0.000 0.934 141 E HN 0.745 nan 8.360 nan 0.000 0.459 142 G N 4.348 112.805 108.800 -0.572 0.000 2.176 142 G HA2 -0.396 3.564 3.960 0.000 0.000 0.253 142 G HA3 -0.396 3.564 3.960 0.000 0.000 0.253 142 G C 0.459 175.223 174.900 -0.227 0.000 0.979 142 G CA 0.308 45.225 45.100 -0.305 0.000 0.641 142 G HN 0.913 nan 8.290 nan 0.000 0.530 143 N N -0.202 118.344 118.700 -0.257 0.000 2.696 143 N HA -0.119 4.621 4.740 0.000 0.000 0.256 143 N C -1.583 173.874 175.510 -0.089 0.000 1.031 143 N CA 1.146 54.113 53.050 -0.138 0.000 0.730 143 N CB -0.678 37.748 38.487 -0.101 0.000 0.894 143 N HN 0.634 nan 8.380 nan 0.000 0.544 144 P HA 0.180 nan 4.420 nan 0.000 0.271 144 P C -1.914 175.392 177.300 0.009 0.000 1.220 144 P CA -1.147 61.926 63.100 -0.044 0.000 0.768 144 P CB 0.732 32.403 31.700 -0.050 0.000 0.848 145 P HA -0.110 nan 4.420 nan 0.000 0.229 145 P C 0.983 178.307 177.300 0.040 0.000 1.160 145 P CA 1.122 64.248 63.100 0.043 0.000 0.777 145 P CB 0.193 31.919 31.700 0.043 0.000 0.814 146 E N -0.358 119.865 120.200 0.038 0.000 2.442 146 E HA -0.076 4.274 4.350 0.000 0.000 0.195 146 E C 0.105 176.727 176.600 0.036 0.000 1.030 146 E CA -0.356 56.061 56.400 0.029 0.000 0.869 146 E CB -0.736 28.979 29.700 0.025 0.000 0.857 146 E HN 0.207 nan 8.360 nan 0.000 0.505 147 F N 2.253 122.141 119.950 -0.103 0.000 2.445 147 F HA 0.217 4.744 4.527 0.000 0.000 0.359 147 F C -0.237 175.448 175.800 -0.190 0.000 1.101 147 F CA -0.722 57.197 58.000 -0.135 0.000 1.177 147 F CB 0.944 39.848 39.000 -0.160 0.000 1.110 147 F HN -0.319 nan 8.300 nan 0.000 0.522 148 V N 7.094 126.611 119.914 -0.660 0.000 2.408 148 V HA 0.078 4.198 4.120 0.000 0.000 0.267 148 V C 0.330 176.163 176.094 -0.434 0.000 1.047 148 V CA -0.638 61.412 62.300 -0.417 0.000 0.937 148 V CB -0.035 31.615 31.823 -0.288 0.000 0.999 148 V HN 0.567 nan 8.190 nan 0.000 0.472 149 H N 4.059 123.131 119.070 0.003 0.000 2.848 149 H HA 0.336 4.892 4.556 0.000 0.000 0.341 149 H C -0.042 175.288 175.328 0.004 0.000 1.060 149 H CA 0.294 56.419 56.048 0.128 0.000 1.444 149 H CB 0.974 30.972 29.762 0.392 0.000 1.446 149 H HN 0.670 nan 8.280 nan 0.000 0.583 150 E N 2.205 122.471 120.200 0.110 0.000 2.248 150 E HA 0.318 4.668 4.350 0.000 0.000 0.267 150 E C -0.052 176.497 176.600 -0.085 0.000 0.877 150 E CA -0.755 55.627 56.400 -0.031 0.000 0.759 150 E CB 2.307 31.988 29.700 -0.033 0.000 1.182 150 E HN 0.419 nan 8.360 nan 0.000 0.418 151 I N 4.125 124.563 120.570 -0.221 0.000 2.618 151 I HA -0.025 4.145 4.170 0.000 0.000 0.284 151 I C 1.202 177.309 176.117 -0.017 0.000 1.146 151 I CA 0.704 61.857 61.300 -0.246 0.000 1.425 151 I CB 0.335 38.054 38.000 -0.468 0.000 1.383 151 I HN 0.618 nan 8.210 nan 0.000 0.562 152 I N 1.714 122.305 120.570 0.034 0.000 4.327 152 I HA 0.426 4.596 4.170 0.000 0.000 0.331 152 I C 0.353 176.638 176.117 0.280 0.000 1.348 152 I CA -0.040 61.343 61.300 0.139 0.000 1.152 152 I CB 0.488 38.536 38.000 0.080 0.000 1.151 152 I HN 0.528 nan 8.210 nan 0.000 0.410 153 E N 1.407 121.773 120.200 0.276 0.000 2.278 153 E HA 0.373 4.723 4.350 0.000 0.000 0.272 153 E C -1.981 174.864 176.600 0.409 0.000 0.890 153 E CA -0.692 55.918 56.400 0.350 0.000 0.770 153 E CB 2.430 32.328 29.700 0.329 0.000 1.212 153 E HN 0.260 nan 8.360 nan 0.000 0.415 154 F N 6.994 127.109 119.950 0.275 0.000 2.443 154 F HA 0.458 4.985 4.527 0.000 0.000 0.369 154 F C -2.419 173.511 175.800 0.216 0.000 1.090 154 F CA -2.090 56.133 58.000 0.373 0.000 1.129 154 F CB 1.326 40.566 39.000 0.399 0.000 1.367 154 F HN 0.283 nan 8.300 nan 0.000 0.465 155 P HA 0.438 nan 4.420 nan 0.000 0.292 155 P C -1.508 175.906 177.300 0.190 0.000 1.300 155 P CA -0.570 62.667 63.100 0.227 0.000 0.900 155 P CB 2.932 34.673 31.700 0.069 0.000 1.139 156 V N 2.021 121.977 119.914 0.070 0.000 2.623 156 V HA 0.314 4.434 4.120 0.000 0.000 0.304 156 V C -0.174 175.927 176.094 0.013 0.000 1.054 156 V CA -0.756 61.547 62.300 0.005 0.000 0.882 156 V CB 2.289 34.038 31.823 -0.124 0.000 1.002 156 V HN 0.244 nan 8.190 nan 0.000 0.424 157 V N 5.499 125.460 119.914 0.079 0.000 2.417 157 V HA 0.461 4.581 4.120 0.000 0.000 0.291 157 V C -0.414 175.788 176.094 0.180 0.000 1.024 157 V CA -0.560 61.809 62.300 0.115 0.000 0.861 157 V CB 1.723 33.587 31.823 0.068 0.000 0.985 157 V HN 0.684 nan 8.190 nan 0.000 0.436 158 L N 6.716 128.084 121.223 0.242 0.000 2.259 158 L HA 0.561 4.901 4.340 0.000 0.000 0.288 158 L C -0.671 176.321 176.870 0.204 0.000 1.051 158 L CA -0.144 54.826 54.840 0.217 0.000 0.824 158 L CB 1.062 43.223 42.059 0.170 0.000 1.206 158 L HN 0.622 nan 8.230 nan 0.000 0.429 159 L N 5.692 127.043 121.223 0.212 0.000 2.272 159 L HA 0.464 4.804 4.340 0.000 0.000 0.289 159 L C -0.250 176.729 176.870 0.182 0.000 1.032 159 L CA 0.082 55.023 54.840 0.169 0.000 0.810 159 L CB 0.857 42.986 42.059 0.117 0.000 1.205 159 L HN 0.633 nan 8.230 nan 0.000 0.422 160 N N 2.446 121.192 118.700 0.077 0.000 2.411 160 N HA 0.031 4.771 4.740 0.000 0.000 0.259 160 N C 0.928 176.356 175.510 -0.137 0.000 1.103 160 N CA 0.642 53.565 53.050 -0.212 0.000 0.954 160 N CB 1.294 39.702 38.487 -0.131 0.000 1.085 160 N HN 0.834 nan 8.380 nan 0.000 0.485 161 T N 0.649 115.104 114.554 -0.164 0.000 3.055 161 T HA -0.112 4.238 4.350 0.000 0.000 0.265 161 T C 1.526 176.224 174.700 -0.004 0.000 1.111 161 T CA 1.050 63.130 62.100 -0.033 0.000 1.118 161 T CB -0.219 68.665 68.868 0.028 0.000 0.909 161 T HN 0.640 nan 8.240 nan 0.000 0.501 162 H N 2.162 121.145 119.070 -0.145 0.000 2.355 162 H HA 0.057 4.613 4.556 0.000 0.000 0.303 162 H C 2.375 177.662 175.328 -0.068 0.000 1.061 162 H CA 2.143 58.131 56.048 -0.099 0.000 1.368 162 H CB -0.320 29.370 29.762 -0.121 0.000 1.412 162 H HN 0.495 nan 8.280 nan 0.000 0.523 163 T N -1.716 112.765 114.554 -0.123 0.000 3.067 163 T HA 0.080 4.430 4.350 0.000 0.000 0.257 163 T C 1.154 175.805 174.700 -0.082 0.000 1.105 163 T CA 0.509 62.525 62.100 -0.140 0.000 1.104 163 T CB -0.299 68.533 68.868 -0.060 0.000 0.925 163 T HN 0.406 nan 8.240 nan 0.000 0.498 164 L N 0.207 121.398 121.223 -0.054 0.000 3.839 164 L HA -0.144 4.196 4.340 0.000 0.000 0.416 164 L C -0.381 176.487 176.870 -0.003 0.000 1.195 164 L CA 0.422 55.250 54.840 -0.020 0.000 0.946 164 L CB -1.629 40.419 42.059 -0.019 0.000 1.891 164 L HN 0.415 nan 8.230 nan 0.000 0.963 165 E N 0.518 120.719 120.200 0.002 0.000 2.202 165 E HA 0.443 4.793 4.350 0.000 0.000 0.272 165 E C 0.201 176.828 176.600 0.046 0.000 0.951 165 E CA -0.991 55.420 56.400 0.019 0.000 0.813 165 E CB 1.835 31.545 29.700 0.017 0.000 1.151 165 E HN -0.051 nan 8.360 nan 0.000 0.398 166 I N 2.766 123.366 120.570 0.050 0.000 2.483 166 I HA -0.045 4.125 4.170 0.000 0.000 0.291 166 I C 1.662 177.828 176.117 0.081 0.000 1.112 166 I CA 0.583 61.926 61.300 0.073 0.000 1.350 166 I CB -0.236 37.799 38.000 0.057 0.000 1.419 166 I HN 0.661 nan 8.210 nan 0.000 0.523 167 E N 3.134 123.401 120.200 0.110 0.000 2.112 167 E HA -0.096 4.254 4.350 0.000 0.000 0.190 167 E C 0.068 176.727 176.600 0.098 0.000 0.979 167 E CA 0.848 57.309 56.400 0.101 0.000 0.814 167 E CB 0.520 30.304 29.700 0.140 0.000 0.762 167 E HN 0.680 nan 8.360 nan 0.000 0.460 168 D N -1.398 119.089 120.400 0.146 0.000 2.653 168 D HA 0.168 4.808 4.640 0.000 0.000 0.258 168 D C -1.440 175.044 176.300 0.308 0.000 1.252 168 D CA -0.248 53.885 54.000 0.222 0.000 0.777 168 D CB 1.739 42.696 40.800 0.261 0.000 1.339 168 D HN 0.077 nan 8.370 nan 0.000 0.422 169 T N -1.622 113.094 114.554 0.270 0.000 2.896 169 T HA 0.726 5.076 4.350 0.000 0.000 0.297 169 T C -1.158 173.451 174.700 -0.151 0.000 1.108 169 T CA -0.793 61.365 62.100 0.096 0.000 1.004 169 T CB 1.251 70.124 68.868 0.008 0.000 1.159 169 T HN 0.272 nan 8.240 nan 0.000 0.499 170 F N 1.042 120.589 119.950 -0.672 0.000 2.520 170 F HA 0.702 5.229 4.527 0.000 0.000 0.322 170 F C -0.545 174.966 175.800 -0.481 0.000 1.103 170 F CA -0.573 56.888 58.000 -0.899 0.000 0.926 170 F CB 1.934 39.964 39.000 -1.617 0.000 1.154 170 F HN 0.858 nan 8.300 nan 0.000 0.453 171 Q N 5.577 124.902 119.800 -0.793 0.000 2.280 171 Q HA 0.335 4.675 4.340 0.000 0.000 0.259 171 Q C -2.043 173.550 176.000 -0.678 0.000 0.964 171 Q CA -0.774 54.739 55.803 -0.483 0.000 0.844 171 Q CB 1.982 30.511 28.738 -0.349 0.000 1.334 171 Q HN 0.676 nan 8.270 nan 0.000 0.423 172 Q N 2.418 121.978 119.800 -0.400 0.000 2.359 172 Q HA 0.353 4.693 4.340 0.000 0.000 0.274 172 Q C -1.309 174.582 176.000 -0.182 0.000 1.074 172 Q CA -0.535 55.071 55.803 -0.328 0.000 0.810 172 Q CB 1.717 30.353 28.738 -0.171 0.000 1.342 172 Q HN 0.575 nan 8.270 nan 0.000 0.427 173 Y N -0.167 120.159 120.300 0.045 0.000 2.299 173 Y HA 0.417 4.967 4.550 0.000 0.000 0.335 173 Y C 0.577 176.546 175.900 0.115 0.000 1.287 173 Y CA -0.485 57.666 58.100 0.086 0.000 1.424 173 Y CB 0.732 39.220 38.460 0.046 0.000 1.326 173 Y HN 0.198 nan 8.280 nan 0.000 0.567 174 V N 1.712 121.822 119.914 0.328 0.000 2.709 174 V HA 0.405 4.525 4.120 0.000 0.000 0.308 174 V C -0.515 175.691 176.094 0.185 0.000 1.062 174 V CA -1.435 61.017 62.300 0.254 0.000 0.901 174 V CB 1.894 33.912 31.823 0.325 0.000 1.003 174 V HN 0.635 nan 8.190 nan 0.000 0.425 175 R N 5.944 126.532 120.500 0.147 0.000 2.210 175 R HA 0.382 4.722 4.340 0.000 0.000 0.338 175 R C -2.391 173.964 176.300 0.093 0.000 1.062 175 R CA -1.434 54.726 56.100 0.101 0.000 0.902 175 R CB 1.091 31.439 30.300 0.081 0.000 1.050 175 R HN 0.485 nan 8.270 nan 0.000 0.461 176 P HA 0.074 nan 4.420 nan 0.000 0.275 176 P C -0.735 176.588 177.300 0.040 0.000 1.228 176 P CA 0.030 63.162 63.100 0.053 0.000 0.786 176 P CB 1.213 32.943 31.700 0.050 0.000 0.927 177 E N 0.837 121.051 120.200 0.024 0.000 2.421 177 E HA 0.053 4.403 4.350 0.000 0.000 0.209 177 E C 1.536 178.133 176.600 -0.005 0.000 0.871 177 E CA -0.016 56.395 56.400 0.017 0.000 1.064 177 E CB 0.126 29.840 29.700 0.024 0.000 1.075 177 E HN 0.286 nan 8.360 nan 0.000 0.513 178 I N 1.279 121.831 120.570 -0.031 0.000 2.339 178 I HA -0.043 4.127 4.170 0.000 0.000 0.245 178 I C 0.161 176.236 176.117 -0.069 0.000 1.096 178 I CA 1.100 62.362 61.300 -0.063 0.000 1.408 178 I CB -0.629 37.306 38.000 -0.109 0.000 1.092 178 I HN -0.068 nan 8.210 nan 0.000 0.423 179 N N 0.253 118.914 118.700 -0.065 0.000 2.696 179 N HA 0.136 4.876 4.740 0.000 0.000 0.246 179 N C 1.041 176.584 175.510 0.055 0.000 1.057 179 N CA -0.013 53.038 53.050 0.001 0.000 0.867 179 N CB 1.131 39.621 38.487 0.006 0.000 1.141 179 N HN 0.124 nan 8.380 nan 0.000 0.517 180 T N -1.662 112.917 114.554 0.042 0.000 2.951 180 T HA -0.066 4.285 4.350 0.000 0.000 0.268 180 T C 0.644 175.373 174.700 0.049 0.000 1.073 180 T CA 0.872 62.996 62.100 0.041 0.000 1.134 180 T CB 0.118 69.003 68.868 0.029 0.000 0.884 180 T HN 0.183 nan 8.240 nan 0.000 0.479 181 Q N 1.664 121.500 119.800 0.060 0.000 2.331 181 Q HA 0.476 4.816 4.340 0.000 0.000 0.257 181 Q C -0.267 175.774 176.000 0.068 0.000 0.957 181 Q CA -0.302 55.531 55.803 0.050 0.000 0.923 181 Q CB 1.405 30.167 28.738 0.040 0.000 1.212 181 Q HN 0.533 nan 8.270 nan 0.000 0.443 182 L N 1.812 123.062 121.223 0.045 0.000 2.490 182 L HA 0.055 4.395 4.340 0.000 0.000 0.274 182 L C 1.007 177.890 176.870 0.023 0.000 1.201 182 L CA -0.080 54.785 54.840 0.041 0.000 0.869 182 L CB 0.078 42.140 42.059 0.005 0.000 1.123 182 L HN 0.622 nan 8.230 nan 0.000 0.484 183 S N 0.627 116.335 115.700 0.012 0.000 2.579 183 S HA 0.029 4.499 4.470 0.000 0.000 0.275 183 S C 0.661 175.265 174.600 0.006 0.000 1.345 183 S CA -0.757 57.440 58.200 -0.004 0.000 1.031 183 S CB 1.124 64.298 63.200 -0.044 0.000 0.892 183 S HN 0.593 nan 8.310 nan 0.000 0.529 184 D N 0.691 121.098 120.400 0.011 0.000 2.149 184 D HA -0.113 4.527 4.640 0.000 0.000 0.198 184 D C 1.306 177.609 176.300 0.005 0.000 0.990 184 D CA 1.219 55.220 54.000 0.002 0.000 0.839 184 D CB -0.448 40.357 40.800 0.008 0.000 0.948 184 D HN 0.661 nan 8.370 nan 0.000 0.460 185 F N 0.975 120.869 119.950 -0.093 0.000 2.095 185 F HA -0.272 4.255 4.527 0.000 0.000 0.298 185 F C 2.509 178.245 175.800 -0.106 0.000 1.104 185 F CA 1.452 59.389 58.000 -0.104 0.000 1.232 185 F CB -0.492 38.432 39.000 -0.127 0.000 0.987 185 F HN 0.077 nan 8.300 nan 0.000 0.475 186 C N 0.828 120.113 119.300 -0.026 0.000 2.429 186 C HA -0.162 4.298 4.460 0.000 0.000 0.277 186 C C 2.737 177.625 174.990 -0.170 0.000 1.262 186 C CA 1.414 60.370 59.018 -0.102 0.000 1.733 186 C CB -1.479 26.263 27.740 0.005 0.000 2.010 186 C HN 0.587 nan 8.230 nan 0.000 0.483 187 I N 0.814 121.309 120.570 -0.124 0.000 2.226 187 I HA -0.164 4.006 4.170 0.000 0.000 0.245 187 I C 2.735 178.759 176.117 -0.154 0.000 1.100 187 I CA 1.853 63.082 61.300 -0.118 0.000 1.374 187 I CB -0.474 37.476 38.000 -0.083 0.000 1.057 187 I HN 0.300 nan 8.210 nan 0.000 0.413 188 S N 0.721 116.300 115.700 -0.202 0.000 2.368 188 S HA -0.152 4.318 4.470 0.000 0.000 0.224 188 S C 1.897 176.324 174.600 -0.289 0.000 1.029 188 S CA 1.223 59.289 58.200 -0.224 0.000 0.988 188 S CB -0.360 62.698 63.200 -0.237 0.000 0.838 188 S HN 0.313 nan 8.310 nan 0.000 0.462 189 L N 1.835 122.778 121.223 -0.466 0.000 1.994 189 L HA -0.098 4.242 4.340 0.000 0.000 0.208 189 L C 2.489 179.221 176.870 -0.231 0.000 1.071 189 L CA 2.366 56.915 54.840 -0.485 0.000 0.745 189 L CB -1.042 40.576 42.059 -0.735 0.000 0.892 189 L HN 0.482 nan 8.230 nan 0.000 0.431 190 T N -4.534 109.922 114.554 -0.164 0.000 3.051 190 T HA 0.292 4.642 4.350 0.000 0.000 0.255 190 T C 1.560 176.248 174.700 -0.020 0.000 1.085 190 T CA 0.441 62.518 62.100 -0.038 0.000 1.109 190 T CB -0.015 68.834 68.868 -0.031 0.000 0.921 190 T HN 0.665 nan 8.240 nan 0.000 0.488 191 G N 1.617 110.378 108.800 -0.065 0.000 2.184 191 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 191 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 191 G C 0.067 174.920 174.900 -0.078 0.000 0.975 191 G CA 0.234 45.302 45.100 -0.053 0.000 0.642 191 G HN 0.678 nan 8.290 nan 0.000 0.536 192 I N 2.498 123.003 120.570 -0.108 0.000 2.416 192 I HA 0.369 4.539 4.170 0.000 0.000 0.288 192 I C 1.342 177.344 176.117 -0.191 0.000 1.051 192 I CA 0.233 61.400 61.300 -0.222 0.000 1.375 192 I CB 1.072 38.928 38.000 -0.240 0.000 1.407 192 I HN 0.297 nan 8.210 nan 0.000 0.516 193 T N 1.430 115.855 114.554 -0.214 0.000 2.902 193 T HA 0.169 4.519 4.350 0.000 0.000 0.280 193 T C 0.662 175.286 174.700 -0.127 0.000 0.992 193 T CA -0.641 61.376 62.100 -0.138 0.000 1.015 193 T CB 1.769 70.574 68.868 -0.106 0.000 1.044 193 T HN 0.564 nan 8.240 nan 0.000 0.520 194 Q N 0.425 120.178 119.800 -0.078 0.000 2.096 194 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 194 Q C 1.745 177.713 176.000 -0.053 0.000 0.982 194 Q CA 2.440 58.211 55.803 -0.053 0.000 0.850 194 Q CB -0.801 27.919 28.738 -0.030 0.000 0.901 194 Q HN 0.923 nan 8.270 nan 0.000 0.422 195 D N -1.071 119.296 120.400 -0.056 0.000 2.178 195 D HA -0.144 4.496 4.640 0.000 0.000 0.202 195 D C 1.707 177.976 176.300 -0.052 0.000 0.974 195 D CA 1.024 54.999 54.000 -0.042 0.000 0.841 195 D CB 0.061 40.842 40.800 -0.033 0.000 0.953 195 D HN 0.400 nan 8.370 nan 0.000 0.478 196 Q N -0.371 119.363 119.800 -0.110 0.000 2.084 196 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 196 Q C 2.426 178.360 176.000 -0.110 0.000 0.978 196 Q CA 1.774 57.480 55.803 -0.162 0.000 0.844 196 Q CB -0.046 28.429 28.738 -0.438 0.000 0.898 196 Q HN 0.448 nan 8.270 nan 0.000 0.426 197 V N -1.975 117.873 119.914 -0.109 0.000 2.591 197 V HA -0.126 3.994 4.120 0.000 0.000 0.249 197 V C 1.333 177.439 176.094 0.019 0.000 1.053 197 V CA 1.558 63.848 62.300 -0.015 0.000 1.068 197 V CB -0.360 31.457 31.823 -0.009 0.000 0.689 197 V HN 0.066 nan 8.190 nan 0.000 0.462 198 D N 1.115 121.516 120.400 0.001 0.000 2.149 198 D HA -0.120 4.520 4.640 0.000 0.000 0.198 198 D C 2.349 178.663 176.300 0.023 0.000 0.990 198 D CA 1.543 55.551 54.000 0.013 0.000 0.839 198 D CB -0.242 40.559 40.800 0.003 0.000 0.948 198 D HN 0.480 nan 8.370 nan 0.000 0.460 199 R N 0.047 120.562 120.500 0.025 0.000 2.297 199 R HA 0.288 4.628 4.340 0.000 0.000 0.197 199 R C 0.689 177.020 176.300 0.052 0.000 0.943 199 R CA -0.108 56.012 56.100 0.033 0.000 1.038 199 R CB 0.413 30.732 30.300 0.030 0.000 0.957 199 R HN 0.015 nan 8.270 nan 0.000 0.484 200 A N 1.101 123.964 122.820 0.072 0.000 2.287 200 A HA 0.171 4.491 4.320 0.000 0.000 0.273 200 A C -0.362 177.267 177.584 0.076 0.000 1.091 200 A CA -0.545 51.550 52.037 0.097 0.000 0.817 200 A CB 0.424 19.515 19.000 0.153 0.000 1.069 200 A HN -0.004 nan 8.150 nan 0.000 0.492 201 D N 0.314 120.757 120.400 0.073 0.000 2.377 201 D HA 0.364 5.004 4.640 0.000 0.000 0.245 201 D C 0.511 176.862 176.300 0.086 0.000 1.196 201 D CA 0.386 54.422 54.000 0.060 0.000 0.962 201 D CB 0.444 41.267 40.800 0.038 0.000 1.127 201 D HN 0.510 nan 8.370 nan 0.000 0.471 202 T N 0.744 115.344 114.554 0.077 0.000 2.856 202 T HA -0.039 4.311 4.350 0.000 0.000 0.306 202 T C 1.244 176.027 174.700 0.138 0.000 1.062 202 T CA -0.377 61.789 62.100 0.109 0.000 1.083 202 T CB 0.239 69.157 68.868 0.083 0.000 0.984 202 T HN 0.263 nan 8.240 nan 0.000 0.542 203 F N 3.287 123.278 119.950 0.067 0.000 2.095 203 F HA -0.007 4.520 4.527 0.000 0.000 0.298 203 F C -0.966 174.886 175.800 0.086 0.000 1.104 203 F CA 1.008 59.061 58.000 0.088 0.000 1.232 203 F CB -1.322 37.713 39.000 0.058 0.000 0.987 203 F HN 0.472 nan 8.300 nan 0.000 0.475 204 P HA -0.204 nan 4.420 nan 0.000 0.215 204 P C 1.363 178.585 177.300 -0.130 0.000 1.153 204 P CA 2.053 65.114 63.100 -0.065 0.000 0.853 204 P CB -0.158 31.573 31.700 0.053 0.000 0.788 205 Q N -0.884 118.874 119.800 -0.069 0.000 2.124 205 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 205 Q C 2.064 178.001 176.000 -0.105 0.000 0.977 205 Q CA 1.238 57.005 55.803 -0.060 0.000 0.850 205 Q CB -0.656 28.074 28.738 -0.013 0.000 0.901 205 Q HN 0.122 nan 8.270 nan 0.000 0.429 206 V N 0.777 120.604 119.914 -0.145 0.000 2.379 206 V HA -0.220 3.901 4.120 0.000 0.000 0.245 206 V C 2.103 177.980 176.094 -0.363 0.000 1.044 206 V CA 1.247 63.454 62.300 -0.155 0.000 1.036 206 V CB -0.461 31.346 31.823 -0.027 0.000 0.664 206 V HN 0.314 nan 8.190 nan 0.000 0.453 207 L N 0.521 121.418 121.223 -0.544 0.000 2.042 207 L HA -0.157 4.183 4.340 0.000 0.000 0.210 207 L C 2.412 179.106 176.870 -0.292 0.000 1.076 207 L CA 2.020 56.566 54.840 -0.490 0.000 0.749 207 L CB -0.859 40.879 42.059 -0.536 0.000 0.893 207 L HN 0.181 nan 8.230 nan 0.000 0.432 208 K N 0.231 120.507 120.400 -0.206 0.000 2.032 208 K HA -0.239 4.081 4.320 0.000 0.000 0.209 208 K C 2.119 178.646 176.600 -0.121 0.000 1.048 208 K CA 1.922 58.139 56.287 -0.118 0.000 0.927 208 K CB -0.128 32.328 32.500 -0.073 0.000 0.712 208 K HN 0.425 nan 8.250 nan 0.000 0.441 209 K N 0.212 120.540 120.400 -0.121 0.000 2.057 209 K HA -0.093 4.227 4.320 0.000 0.000 0.207 209 K C 2.122 178.605 176.600 -0.196 0.000 1.049 209 K CA 1.304 57.565 56.287 -0.043 0.000 0.931 209 K CB -0.091 32.471 32.500 0.103 0.000 0.714 209 K HN -0.044 nan 8.250 nan 0.000 0.440 210 V N 1.755 121.323 119.914 -0.577 0.000 2.295 210 V HA -0.257 3.863 4.120 0.000 0.000 0.246 210 V C 2.160 178.013 176.094 -0.401 0.000 1.049 210 V CA 1.677 63.433 62.300 -0.907 0.000 1.024 210 V CB -0.385 30.720 31.823 -1.197 0.000 0.648 210 V HN 0.281 nan 8.190 nan 0.000 0.447 211 I N 0.017 120.432 120.570 -0.258 0.000 2.226 211 I HA -0.229 3.941 4.170 0.000 0.000 0.245 211 I C 2.300 178.337 176.117 -0.134 0.000 1.100 211 I CA 1.555 62.752 61.300 -0.172 0.000 1.374 211 I CB -0.489 37.469 38.000 -0.071 0.000 1.057 211 I HN 0.319 nan 8.210 nan 0.000 0.413 212 D N -0.006 120.345 120.400 -0.082 0.000 2.104 212 D HA -0.188 4.452 4.640 0.000 0.000 0.194 212 D C 0.757 177.052 176.300 -0.009 0.000 0.994 212 D CA 0.820 54.799 54.000 -0.034 0.000 0.830 212 D CB -0.292 40.513 40.800 0.009 0.000 0.959 212 D HN 0.263 nan 8.370 nan 0.000 0.452 216 L N 2.667 123.754 121.223 -0.226 0.000 2.079 216 L HA 0.004 4.344 4.340 0.000 0.000 0.210 216 L C 1.403 178.089 176.870 -0.308 0.000 1.081 216 L CA 1.825 56.523 54.840 -0.236 0.000 0.752 216 L CB -0.149 41.769 42.059 -0.234 0.000 0.896 216 L HN 0.109 nan 8.230 nan 0.000 0.433 217 K N 0.654 120.773 120.400 -0.468 0.000 2.525 217 K HA -0.009 4.311 4.320 0.000 0.000 0.192 217 K C 0.190 176.637 176.600 -0.256 0.000 1.029 217 K CA 0.490 56.475 56.287 -0.504 0.000 1.029 217 K CB -0.340 31.651 32.500 -0.848 0.000 0.814 217 K HN 0.547 nan 8.250 nan 0.000 0.503 218 E N 0.542 120.625 120.200 -0.193 0.000 2.586 218 E HA -0.210 4.140 4.350 0.000 0.000 0.259 218 E C -0.733 175.842 176.600 -0.042 0.000 1.107 218 E CA 0.166 56.505 56.400 -0.103 0.000 0.754 218 E CB -2.151 27.487 29.700 -0.103 0.000 1.335 218 E HN 0.288 nan 8.360 nan 0.000 0.411 219 L N 0.419 121.533 121.223 -0.181 0.000 2.361 219 L HA 0.298 4.638 4.340 0.000 0.000 0.278 219 L C 1.638 178.494 176.870 -0.024 0.000 1.113 219 L CA 0.997 55.707 54.840 -0.217 0.000 0.849 219 L CB 0.781 42.356 42.059 -0.806 0.000 1.155 219 L HN 0.422 nan 8.230 nan 0.000 0.452 220 G N 1.658 110.614 108.800 0.260 0.000 2.194 220 G HA2 -0.318 3.642 3.960 0.000 0.000 0.236 220 G HA3 -0.318 3.642 3.960 0.000 0.000 0.236 220 G C 0.598 175.568 174.900 0.117 0.000 0.987 220 G CA 0.556 45.825 45.100 0.282 0.000 0.635 220 G HN 0.681 nan 8.290 nan 0.000 0.520 221 T N -2.182 112.400 114.554 0.046 0.000 3.499 221 T HA 0.340 4.690 4.350 0.000 0.000 0.227 221 T C 1.813 176.469 174.700 -0.072 0.000 0.946 221 T CA 1.301 63.390 62.100 -0.019 0.000 1.368 221 T CB 0.023 68.860 68.868 -0.051 0.000 1.227 221 T HN 0.209 nan 8.240 nan 0.000 0.398 222 K N -0.078 120.214 120.400 -0.180 0.000 2.103 222 K HA 0.043 4.363 4.320 0.000 0.000 0.204 222 K C -0.449 175.934 176.600 -0.361 0.000 1.052 222 K CA 0.762 56.821 56.287 -0.379 0.000 0.945 222 K CB 0.028 32.117 32.500 -0.684 0.000 0.722 222 K HN 0.428 nan 8.250 nan 0.000 0.443 223 Y N 0.891 121.233 120.300 0.071 0.000 2.393 223 Y HA 0.309 4.859 4.550 0.000 0.000 0.341 223 Y C -0.313 175.713 175.900 0.210 0.000 0.988 223 Y CA -1.186 57.005 58.100 0.152 0.000 1.078 223 Y CB 1.496 40.108 38.460 0.253 0.000 1.203 223 Y HN -0.217 nan 8.280 nan 0.000 0.453 224 K N 3.706 124.326 120.400 0.366 0.000 2.205 224 K HA 0.397 4.718 4.320 0.000 0.000 0.279 224 K C -1.449 175.433 176.600 0.469 0.000 1.027 224 K CA -0.314 56.158 56.287 0.308 0.000 0.932 224 K CB 0.596 33.172 32.500 0.126 0.000 1.032 224 K HN 0.757 nan 8.250 nan 0.000 0.466 225 Y N -0.804 119.666 120.300 0.282 0.000 2.625 225 Y HA 0.579 5.129 4.550 0.000 0.000 0.338 225 Y C -1.261 174.637 175.900 -0.004 0.000 1.123 225 Y CA -1.041 57.171 58.100 0.187 0.000 1.046 225 Y CB 1.638 40.181 38.460 0.140 0.000 1.299 225 Y HN 0.431 nan 8.280 nan 0.000 0.464 226 S N 1.614 117.144 115.700 -0.284 0.000 2.569 226 S HA 0.678 5.148 4.470 0.000 0.000 0.280 226 S C -1.455 173.172 174.600 0.045 0.000 1.111 226 S CA -0.873 57.086 58.200 -0.401 0.000 0.887 226 S CB 0.992 63.640 63.200 -0.920 0.000 1.095 226 S HN 0.796 nan 8.310 nan 0.000 0.476 227 L N 3.272 124.590 121.223 0.158 0.000 2.395 227 L HA 0.594 4.934 4.340 0.000 0.000 0.269 227 L C -0.321 176.662 176.870 0.188 0.000 1.133 227 L CA -0.560 54.428 54.840 0.247 0.000 0.812 227 L CB 1.028 43.289 42.059 0.337 0.000 1.125 227 L HN 0.587 nan 8.230 nan 0.000 0.452 228 L N 2.188 123.505 121.223 0.156 0.000 2.408 228 L HA 0.673 5.013 4.340 0.000 0.000 0.268 228 L C -0.360 176.573 176.870 0.105 0.000 0.986 228 L CA 0.002 54.931 54.840 0.149 0.000 0.820 228 L CB 2.283 44.407 42.059 0.109 0.000 1.303 228 L HN 0.796 nan 8.230 nan 0.000 0.411 229 T N -1.146 113.481 114.554 0.121 0.000 2.865 229 T HA 0.348 4.698 4.350 0.000 0.000 0.294 229 T C -0.374 174.376 174.700 0.083 0.000 1.119 229 T CA -0.604 61.516 62.100 0.033 0.000 1.007 229 T CB 1.620 70.414 68.868 -0.123 0.000 1.225 229 T HN 0.527 nan 8.240 nan 0.000 0.515 230 D N -0.266 120.167 120.400 0.056 0.000 2.561 230 D HA 0.493 5.133 4.640 0.000 0.000 0.232 230 D C 0.649 177.014 176.300 0.107 0.000 1.198 230 D CA 0.877 54.927 54.000 0.083 0.000 0.826 230 D CB -0.708 40.133 40.800 0.069 0.000 0.992 230 D HN 1.155 nan 8.370 nan 0.000 0.490 231 G N -1.167 107.711 108.800 0.129 0.000 2.355 231 G HA2 -0.047 3.913 3.960 0.000 0.000 0.619 231 G HA3 -0.047 3.913 3.960 0.000 0.000 0.619 231 G C 0.756 175.732 174.900 0.127 0.000 1.337 231 G CA -0.017 45.180 45.100 0.162 0.000 0.993 231 G HN 0.218 nan 8.290 nan 0.000 0.599 232 S N -1.433 114.366 115.700 0.165 0.000 2.387 232 S HA -0.048 4.422 4.470 0.000 0.000 0.226 232 S C 1.824 176.361 174.600 -0.105 0.000 1.026 232 S CA 1.883 60.127 58.200 0.074 0.000 0.972 232 S CB -0.362 62.917 63.200 0.131 0.000 0.814 232 S HN 0.697 nan 8.310 nan 0.000 0.477 233 W N 2.572 123.797 121.300 -0.125 0.000 2.358 233 W HA 0.093 4.753 4.660 0.000 0.000 0.303 233 W C 0.775 177.125 176.519 -0.281 0.000 1.208 233 W CA 0.885 58.048 57.345 -0.302 0.000 1.274 233 W CB -0.498 28.787 29.460 -0.291 0.000 1.138 233 W HN 0.305 nan 8.180 nan 0.000 0.515 237 K N 0.571 120.778 120.400 -0.322 0.000 2.057 237 K HA 0.046 4.366 4.320 0.000 0.000 0.206 237 K C 1.458 177.867 176.600 -0.318 0.000 1.050 237 K CA 1.772 57.748 56.287 -0.518 0.000 0.935 237 K CB -0.335 31.438 32.500 -1.211 0.000 0.715 237 K HN 0.365 nan 8.250 nan 0.000 0.439 238 F N 1.148 121.072 119.950 -0.043 0.000 2.134 238 F HA -0.185 4.342 4.527 0.000 0.000 0.299 238 F C 2.206 177.830 175.800 -0.295 0.000 1.097 238 F CA 0.766 58.707 58.000 -0.098 0.000 1.264 238 F CB -0.681 38.263 39.000 -0.092 0.000 1.001 238 F HN -0.022 nan 8.300 nan 0.000 0.479 239 L N 0.398 121.575 121.223 -0.077 0.000 2.056 239 L HA -0.179 4.161 4.340 0.000 0.000 0.207 239 L C 2.250 179.112 176.870 -0.013 0.000 1.078 239 L CA 1.659 56.388 54.840 -0.184 0.000 0.749 239 L CB -1.098 40.935 42.059 -0.044 0.000 0.901 239 L HN 0.101 nan 8.230 nan 0.000 0.433 240 N N 0.270 119.061 118.700 0.153 0.000 2.084 240 N HA -0.216 4.524 4.740 0.000 0.000 0.190 240 N C 1.938 177.452 175.510 0.007 0.000 1.030 240 N CA 2.162 55.300 53.050 0.146 0.000 0.849 240 N CB -0.164 38.295 38.487 -0.046 0.000 1.012 240 N HN 0.486 nan 8.380 nan 0.000 0.423 241 I N 0.835 121.377 120.570 -0.047 0.000 2.163 241 I HA -0.279 3.891 4.170 0.000 0.000 0.243 241 I C 2.594 178.657 176.117 -0.090 0.000 1.085 241 I CA 1.193 62.471 61.300 -0.037 0.000 1.347 241 I CB -0.319 37.708 38.000 0.045 0.000 1.044 241 I HN 0.212 nan 8.210 nan 0.000 0.408 242 Q N 0.456 120.135 119.800 -0.202 0.000 2.124 242 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 242 Q C 2.267 178.084 176.000 -0.305 0.000 0.977 242 Q CA 1.998 57.559 55.803 -0.404 0.000 0.850 242 Q CB -0.446 27.756 28.738 -0.893 0.000 0.901 242 Q HN 0.544 nan 8.270 nan 0.000 0.429 243 C N 0.241 119.442 119.300 -0.165 0.000 2.435 243 C HA -0.081 4.379 4.460 0.000 0.000 0.279 243 C C 2.490 177.491 174.990 0.019 0.000 1.321 243 C CA 0.693 59.711 59.018 -0.000 0.000 1.752 243 C CB -0.835 26.959 27.740 0.090 0.000 1.959 243 C HN 0.605 nan 8.230 nan 0.000 0.500 244 Q N 0.488 120.288 119.800 -0.001 0.000 2.030 244 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 244 Q C 2.213 178.206 176.000 -0.011 0.000 0.986 244 Q CA 1.464 57.266 55.803 -0.001 0.000 0.843 244 Q CB -0.242 28.488 28.738 -0.014 0.000 0.904 244 Q HN 0.657 nan 8.270 nan 0.000 0.420 245 L N -0.130 121.069 121.223 -0.039 0.000 2.046 245 L HA -0.169 4.171 4.340 0.000 0.000 0.208 245 L C 2.161 179.027 176.870 -0.007 0.000 1.077 245 L CA 0.916 55.733 54.840 -0.037 0.000 0.747 245 L CB -0.285 41.733 42.059 -0.069 0.000 0.896 245 L HN 0.092 nan 8.230 nan 0.000 0.432 246 S N -0.886 114.820 115.700 0.009 0.000 2.593 246 S HA 0.087 4.557 4.470 0.000 0.000 0.217 246 S C 0.465 175.111 174.600 0.077 0.000 0.966 246 S CA -0.205 58.040 58.200 0.075 0.000 0.914 246 S CB 0.027 63.334 63.200 0.179 0.000 0.776 246 S HN 0.314 nan 8.310 nan 0.000 0.523 247 R N 0.448 120.980 120.500 0.054 0.000 3.336 247 R HA -0.143 4.197 4.340 0.000 0.000 0.260 247 R C -1.072 175.271 176.300 0.071 0.000 1.032 247 R CA 0.366 56.497 56.100 0.053 0.000 0.693 247 R CB -2.245 28.079 30.300 0.042 0.000 1.134 247 R HN 0.358 nan 8.270 nan 0.000 0.433 248 L N 0.448 121.726 121.223 0.092 0.000 2.333 248 L HA 0.473 4.813 4.340 0.000 0.000 0.269 248 L C 0.680 177.612 176.870 0.104 0.000 1.010 248 L CA -1.207 53.698 54.840 0.108 0.000 0.818 248 L CB 1.446 43.601 42.059 0.160 0.000 1.306 248 L HN -0.092 nan 8.230 nan 0.000 0.430 249 K N 1.322 121.781 120.400 0.098 0.000 2.401 249 K HA 0.030 4.351 4.320 0.000 0.000 0.278 249 K C -0.620 176.057 176.600 0.128 0.000 1.018 249 K CA -0.038 56.316 56.287 0.111 0.000 0.981 249 K CB 0.478 33.037 32.500 0.099 0.000 0.933 249 K HN 0.377 nan 8.250 nan 0.000 0.477 250 Y N 4.415 124.735 120.300 0.034 0.000 2.650 250 Y HA 0.017 4.567 4.550 0.000 0.000 0.331 250 Y C -1.859 174.039 175.900 -0.003 0.000 1.165 250 Y CA -1.444 56.664 58.100 0.014 0.000 1.473 250 Y CB 0.349 38.806 38.460 -0.004 0.000 1.224 250 Y HN 0.408 nan 8.280 nan 0.000 0.533 251 P HA 0.047 nan 4.420 nan 0.000 0.266 251 P C -2.217 175.008 177.300 -0.124 0.000 1.215 251 P CA -0.986 61.973 63.100 -0.234 0.000 0.763 251 P CB 0.805 32.177 31.700 -0.547 0.000 0.806 252 P HA -0.217 nan 4.420 nan 0.000 0.216 252 P C 1.180 178.587 177.300 0.178 0.000 1.150 252 P CA 1.271 64.469 63.100 0.163 0.000 0.843 252 P CB -0.498 31.305 31.700 0.171 0.000 0.787 253 F N -0.727 119.333 119.950 0.184 0.000 2.333 253 F HA 0.056 4.583 4.527 0.000 0.000 0.300 253 F C 1.677 177.626 175.800 0.248 0.000 1.083 253 F CA 0.897 59.023 58.000 0.209 0.000 1.395 253 F CB -1.442 37.715 39.000 0.262 0.000 1.056 253 F HN -0.167 nan 8.300 nan 0.000 0.529 254 A N 0.248 122.843 122.820 -0.376 0.000 2.337 254 A HA 0.198 4.518 4.320 0.000 0.000 0.227 254 A C 1.815 179.679 177.584 0.468 0.000 1.259 254 A CA -0.230 51.764 52.037 -0.073 0.000 0.870 254 A CB -0.663 18.026 19.000 -0.519 0.000 0.927 254 A HN 0.439 nan 8.150 nan 0.000 0.497 255 K N 0.489 121.148 120.400 0.432 0.000 2.426 255 K HA 0.026 4.347 4.320 0.000 0.000 0.193 255 K C 0.201 176.975 176.600 0.290 0.000 1.028 255 K CA 0.636 57.172 56.287 0.416 0.000 1.047 255 K CB 0.121 32.755 32.500 0.222 0.000 0.821 255 K HN 0.694 nan 8.250 nan 0.000 0.513 256 K N -0.061 120.518 120.400 0.300 0.000 2.508 256 K HA 0.425 4.745 4.320 0.000 0.000 0.260 256 K C -1.540 175.220 176.600 0.268 0.000 0.949 256 K CA -1.089 55.189 56.287 -0.015 0.000 0.834 256 K CB 1.558 34.011 32.500 -0.079 0.000 1.365 256 K HN 0.004 nan 8.250 nan 0.000 0.437 257 W N 0.171 121.499 121.300 0.048 0.000 2.989 257 W HA 0.528 5.188 4.660 0.000 0.000 0.344 257 W C -1.748 174.790 176.519 0.031 0.000 1.233 257 W CA -1.204 56.166 57.345 0.042 0.000 1.187 257 W CB 0.373 29.872 29.460 0.065 0.000 1.443 257 W HN 0.351 nan 8.180 nan 0.000 0.573 258 I N 3.440 124.163 120.570 0.256 0.000 2.301 258 I HA 0.099 4.269 4.170 0.000 0.000 0.292 258 I C 0.218 176.529 176.117 0.323 0.000 1.046 258 I CA -0.494 60.911 61.300 0.175 0.000 1.282 258 I CB 0.420 38.489 38.000 0.116 0.000 1.409 258 I HN 0.374 nan 8.210 nan 0.000 0.484 259 N N 7.359 126.241 118.700 0.303 0.000 2.415 259 N HA 0.125 4.865 4.740 0.000 0.000 0.246 259 N C 0.699 176.336 175.510 0.213 0.000 1.078 259 N CA 0.185 53.438 53.050 0.337 0.000 0.942 259 N CB 1.025 39.703 38.487 0.318 0.000 1.140 259 N HN 0.705 nan 8.380 nan 0.000 0.501 260 I N 3.811 124.498 120.570 0.195 0.000 2.614 260 I HA -0.155 4.016 4.170 0.000 0.000 0.258 260 I C 1.911 178.151 176.117 0.205 0.000 1.189 260 I CA 0.616 62.027 61.300 0.184 0.000 1.462 260 I CB 0.220 38.319 38.000 0.163 0.000 1.092 260 I HN 0.517 nan 8.210 nan 0.000 0.442 261 R N 0.569 121.170 120.500 0.167 0.000 2.081 261 R HA -0.168 4.172 4.340 0.000 0.000 0.235 261 R C 2.193 178.610 176.300 0.196 0.000 1.131 261 R CA 1.325 57.517 56.100 0.153 0.000 0.960 261 R CB -0.206 30.164 30.300 0.116 0.000 0.856 261 R HN 0.357 nan 8.270 nan 0.000 0.436 262 K N 0.108 120.611 120.400 0.172 0.000 2.025 262 K HA -0.028 4.292 4.320 0.000 0.000 0.207 262 K C 2.291 178.988 176.600 0.161 0.000 1.049 262 K CA 1.528 57.904 56.287 0.148 0.000 0.933 262 K CB -0.031 32.534 32.500 0.108 0.000 0.714 262 K HN 0.015 nan 8.250 nan 0.000 0.438 263 S N 0.652 116.451 115.700 0.165 0.000 2.356 263 S HA -0.197 4.273 4.470 0.000 0.000 0.223 263 S C 1.812 176.542 174.600 0.216 0.000 1.032 263 S CA 1.270 59.553 58.200 0.139 0.000 1.005 263 S CB -0.454 62.808 63.200 0.103 0.000 0.867 263 S HN 0.330 nan 8.310 nan 0.000 0.449 264 Y N 2.192 122.598 120.300 0.176 0.000 2.145 264 Y HA -0.114 4.436 4.550 0.000 0.000 0.286 264 Y C 2.526 178.603 175.900 0.293 0.000 1.145 264 Y CA 1.372 59.659 58.100 0.311 0.000 1.148 264 Y CB -0.867 37.776 38.460 0.305 0.000 0.981 264 Y HN 0.279 nan 8.280 nan 0.000 0.507 265 G N 0.129 109.209 108.800 0.466 0.000 2.440 265 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 265 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 265 G C 1.483 176.495 174.900 0.186 0.000 1.154 265 G CA 1.246 46.535 45.100 0.313 0.000 0.767 265 G HN 0.368 nan 8.290 nan 0.000 0.552 266 N N -0.439 118.352 118.700 0.152 0.000 2.300 266 N HA -0.014 4.726 4.740 0.000 0.000 0.179 266 N C 1.689 177.241 175.510 0.069 0.000 1.016 266 N CA 0.507 53.612 53.050 0.093 0.000 0.876 266 N CB -0.252 38.283 38.487 0.080 0.000 0.979 266 N HN 0.355 nan 8.380 nan 0.000 0.432 267 F N 0.300 120.155 119.950 -0.158 0.000 2.179 267 F HA 0.011 4.538 4.527 0.000 0.000 0.292 267 F C 1.306 176.845 175.800 -0.436 0.000 1.089 267 F CA 0.944 58.731 58.000 -0.355 0.000 1.295 267 F CB -0.274 38.395 39.000 -0.552 0.000 1.041 267 F HN -0.089 nan 8.300 nan 0.000 0.487 268 Y N 0.770 120.940 120.300 -0.217 0.000 2.482 268 Y HA 0.217 4.767 4.550 0.000 0.000 0.270 268 Y C 0.419 176.224 175.900 -0.158 0.000 1.152 268 Y CA -0.333 57.572 58.100 -0.324 0.000 1.292 268 Y CB -0.376 37.823 38.460 -0.435 0.000 1.070 268 Y HN -0.168 nan 8.280 nan 0.000 0.528 269 K N 0.351 120.768 120.400 0.028 0.000 3.619 269 K HA -0.121 4.199 4.320 0.000 0.000 0.275 269 K C -0.707 175.944 176.600 0.084 0.000 0.993 269 K CA 0.747 57.058 56.287 0.041 0.000 0.787 269 K CB -2.219 30.276 32.500 -0.009 0.000 1.431 269 K HN 0.268 nan 8.250 nan 0.000 0.451 270 V N -2.375 117.625 119.914 0.144 0.000 2.914 270 V HA 0.800 4.920 4.120 0.000 0.000 0.314 270 V C -2.092 174.089 176.094 0.145 0.000 1.084 270 V CA -2.145 60.248 62.300 0.155 0.000 0.963 270 V CB 2.308 34.268 31.823 0.228 0.000 1.025 270 V HN 0.075 nan 8.190 nan 0.000 0.432 271 P HA 0.281 nan 4.420 nan 0.000 0.274 271 P C 0.559 177.920 177.300 0.101 0.000 1.246 271 P CA -0.423 62.732 63.100 0.092 0.000 0.795 271 P CB 0.971 32.711 31.700 0.067 0.000 1.006 272 R N 1.241 121.793 120.500 0.087 0.000 2.117 272 R HA -0.158 4.182 4.340 0.000 0.000 0.243 272 R C 2.099 178.437 176.300 0.063 0.000 1.143 272 R CA 2.299 58.448 56.100 0.082 0.000 0.968 272 R CB -0.660 29.684 30.300 0.074 0.000 0.863 272 R HN 0.649 nan 8.270 nan 0.000 0.444 273 S N -0.088 115.645 115.700 0.055 0.000 2.440 273 S HA -0.129 4.341 4.470 0.000 0.000 0.238 273 S C 1.304 175.925 174.600 0.035 0.000 1.010 273 S CA 0.902 59.127 58.200 0.042 0.000 0.972 273 S CB 0.063 63.286 63.200 0.038 0.000 0.774 273 S HN 0.359 nan 8.310 nan 0.000 0.501 274 Q N 1.282 121.112 119.800 0.049 0.000 2.204 274 Q HA 0.189 4.529 4.340 0.000 0.000 0.209 274 Q C 0.867 176.865 176.000 -0.003 0.000 0.861 274 Q CA 0.721 56.549 55.803 0.043 0.000 0.971 274 Q CB 0.384 29.172 28.738 0.083 0.000 1.095 274 Q HN 0.876 nan 8.270 nan 0.000 0.486 275 T N -3.551 110.986 114.554 -0.028 0.000 3.182 275 T HA 0.279 4.629 4.350 0.000 0.000 0.277 275 T C 0.454 175.085 174.700 -0.113 0.000 1.013 275 T CA -0.484 61.528 62.100 -0.146 0.000 0.900 275 T CB 0.377 69.219 68.868 -0.045 0.000 1.098 275 T HN -0.084 nan 8.240 nan 0.000 0.543 276 K N 0.896 121.259 120.400 -0.062 0.000 2.469 276 K HA 0.151 4.471 4.320 0.000 0.000 0.274 276 K C 1.064 177.625 176.600 -0.064 0.000 0.983 276 K CA -0.453 55.813 56.287 -0.035 0.000 0.974 276 K CB 0.800 33.294 32.500 -0.011 0.000 0.913 276 K HN 0.001 nan 8.250 nan 0.000 0.493 277 L N 3.559 124.767 121.223 -0.026 0.000 2.013 277 L HA -0.258 4.082 4.340 0.000 0.000 0.212 277 L C 2.363 179.235 176.870 0.003 0.000 1.073 277 L CA 2.426 57.260 54.840 -0.011 0.000 0.753 277 L CB -1.028 41.057 42.059 0.043 0.000 0.890 277 L HN 0.962 nan 8.230 nan 0.000 0.432 278 T N -2.375 112.187 114.554 0.014 0.000 2.833 278 T HA -0.069 4.282 4.350 0.000 0.000 0.269 278 T C 1.278 175.979 174.700 0.003 0.000 1.054 278 T CA 0.972 63.089 62.100 0.028 0.000 1.135 278 T CB -0.796 68.074 68.868 0.004 0.000 0.869 278 T HN 0.285 nan 8.240 nan 0.000 0.466 282 E N 1.835 122.049 120.200 0.023 0.000 2.085 282 E HA -0.237 4.113 4.350 0.000 0.000 0.194 282 E C 1.917 178.527 176.600 0.015 0.000 0.994 282 E CA 1.844 58.256 56.400 0.020 0.000 0.801 282 E CB 0.045 29.755 29.700 0.017 0.000 0.743 282 E HN 0.183 nan 8.360 nan 0.000 0.453 283 K N 0.341 120.753 120.400 0.021 0.000 2.147 283 K HA -0.109 4.211 4.320 0.000 0.000 0.205 283 K C 1.647 178.231 176.600 -0.027 0.000 1.049 283 K CA 1.155 57.448 56.287 0.009 0.000 0.936 283 K CB -0.219 32.311 32.500 0.050 0.000 0.722 283 K HN 0.326 nan 8.250 nan 0.000 0.446 284 L N 0.459 121.674 121.223 -0.014 0.000 2.611 284 L HA 0.135 4.475 4.340 0.000 0.000 0.229 284 L C 0.896 177.766 176.870 -0.000 0.000 1.137 284 L CA 0.135 54.958 54.840 -0.029 0.000 0.901 284 L CB -0.171 41.886 42.059 -0.004 0.000 1.098 284 L HN 0.372 nan 8.230 nan 0.000 0.456 288 Y N 1.013 121.306 120.300 -0.013 0.000 2.465 288 Y HA 0.205 4.756 4.550 0.000 0.000 0.331 288 Y C -0.192 175.699 175.900 -0.015 0.000 1.102 288 Y CA 0.525 58.613 58.100 -0.020 0.000 1.358 288 Y CB 0.544 38.984 38.460 -0.034 0.000 1.213 288 Y HN 0.044 nan 8.280 nan 0.000 0.525 289 D N 5.166 125.390 120.400 -0.294 0.000 2.373 289 D HA 0.508 5.148 4.640 0.000 0.000 0.227 289 D C 0.352 176.601 176.300 -0.085 0.000 1.091 289 D CA 0.971 54.898 54.000 -0.122 0.000 0.840 289 D CB 1.074 41.788 40.800 -0.144 0.000 1.060 289 D HN 0.982 nan 8.370 nan 0.000 0.502 290 G N 2.211 111.103 108.800 0.153 0.000 2.416 290 G HA2 -0.155 3.805 3.960 0.000 0.000 0.203 290 G HA3 -0.155 3.805 3.960 0.000 0.000 0.203 290 G C -0.737 174.365 174.900 0.335 0.000 1.227 290 G CA -0.975 44.244 45.100 0.198 0.000 1.041 290 G HN 0.546 nan 8.290 nan 0.000 0.546 291 R N 1.253 121.916 120.500 0.272 0.000 2.288 291 R HA 0.545 4.886 4.340 0.000 0.000 0.326 291 R C -2.567 173.738 176.300 0.009 0.000 0.959 291 R CA -1.815 54.345 56.100 0.100 0.000 0.834 291 R CB 1.359 31.695 30.300 0.060 0.000 1.157 291 R HN 0.296 nan 8.270 nan 0.000 0.470 292 P HA -0.045 nan 4.420 nan 0.000 0.265 292 P C -0.789 176.319 177.300 -0.321 0.000 1.187 292 P CA 0.562 63.280 63.100 -0.635 0.000 0.766 292 P CB 0.323 31.513 31.700 -0.850 0.000 0.820 293 H N -2.538 116.510 119.070 -0.036 0.000 3.415 293 H HA -0.183 4.373 4.556 0.000 0.000 0.213 293 H C 0.407 175.746 175.328 0.019 0.000 1.091 293 H CA 0.313 56.353 56.048 -0.014 0.000 1.182 293 H CB -1.990 27.733 29.762 -0.066 0.000 1.160 293 H HN 0.524 nan 8.280 nan 0.000 0.319 294 C N 2.200 121.564 119.300 0.106 0.000 2.566 294 C HA 0.510 4.970 4.460 0.000 0.000 0.393 294 C C 2.296 177.354 174.990 0.113 0.000 1.309 294 C CA 0.402 59.492 59.018 0.120 0.000 1.801 294 C CB -0.071 27.737 27.740 0.114 0.000 2.493 294 C HN 0.584 nan 8.230 nan 0.000 0.575 295 G N 4.466 113.337 108.800 0.118 0.000 2.418 295 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 295 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 295 G C 1.212 176.143 174.900 0.053 0.000 1.158 295 G CA 1.097 46.249 45.100 0.087 0.000 0.771 295 G HN 0.788 nan 8.290 nan 0.000 0.545 296 L N 0.912 122.160 121.223 0.042 0.000 2.046 296 L HA -0.000 4.340 4.340 0.000 0.000 0.208 296 L C 2.111 178.990 176.870 0.014 0.000 1.077 296 L CA 2.144 56.990 54.840 0.011 0.000 0.747 296 L CB -0.530 41.516 42.059 -0.022 0.000 0.896 296 L HN 0.075 nan 8.230 nan 0.000 0.432 297 D N -0.299 120.127 120.400 0.043 0.000 2.117 297 D HA -0.171 4.470 4.640 0.000 0.000 0.197 297 D C 1.816 178.130 176.300 0.024 0.000 0.987 297 D CA 1.367 55.390 54.000 0.039 0.000 0.829 297 D CB -0.215 40.666 40.800 0.135 0.000 0.961 297 D HN 0.393 nan 8.370 nan 0.000 0.460 298 D N 0.075 120.540 120.400 0.108 0.000 2.117 298 D HA -0.080 4.560 4.640 0.000 0.000 0.197 298 D C 2.113 178.424 176.300 0.018 0.000 0.987 298 D CA 0.809 54.870 54.000 0.103 0.000 0.829 298 D CB -0.299 40.557 40.800 0.092 0.000 0.961 298 D HN 0.034 nan 8.370 nan 0.000 0.460 299 S N 0.523 116.228 115.700 0.008 0.000 2.370 299 S HA -0.144 4.326 4.470 0.000 0.000 0.226 299 S C 1.823 176.415 174.600 -0.014 0.000 1.033 299 S CA 1.013 59.210 58.200 -0.005 0.000 1.011 299 S CB -0.031 63.165 63.200 -0.007 0.000 0.852 299 S HN 0.289 nan 8.310 nan 0.000 0.457 300 K N 1.278 121.656 120.400 -0.036 0.000 2.057 300 K HA 0.025 4.345 4.320 0.000 0.000 0.206 300 K C 1.940 178.484 176.600 -0.093 0.000 1.050 300 K CA 1.041 57.296 56.287 -0.054 0.000 0.935 300 K CB -0.169 32.290 32.500 -0.068 0.000 0.715 300 K HN 0.269 nan 8.250 nan 0.000 0.439 301 N N 0.971 119.568 118.700 -0.171 0.000 2.188 301 N HA -0.107 4.633 4.740 0.000 0.000 0.184 301 N C 1.905 177.368 175.510 -0.079 0.000 1.018 301 N CA 1.086 54.006 53.050 -0.216 0.000 0.858 301 N CB -0.075 38.128 38.487 -0.472 0.000 0.989 301 N HN 0.155 nan 8.380 nan 0.000 0.426 302 I N 1.491 122.043 120.570 -0.030 0.000 2.226 302 I HA -0.234 3.936 4.170 0.000 0.000 0.245 302 I C 2.473 178.610 176.117 0.034 0.000 1.100 302 I CA 0.901 62.212 61.300 0.018 0.000 1.374 302 I CB -0.289 37.728 38.000 0.030 0.000 1.057 302 I HN 0.048 nan 8.210 nan 0.000 0.413 303 A N 0.871 123.704 122.820 0.022 0.000 1.940 303 A HA -0.226 4.094 4.320 0.000 0.000 0.219 303 A C 2.383 179.988 177.584 0.035 0.000 1.176 303 A CA 1.625 53.685 52.037 0.037 0.000 0.631 303 A CB -0.590 18.431 19.000 0.035 0.000 0.814 303 A HN 0.332 nan 8.150 nan 0.000 0.446 304 R N -0.576 119.929 120.500 0.009 0.000 2.081 304 R HA -0.054 4.286 4.340 0.000 0.000 0.235 304 R C 1.966 178.295 176.300 0.048 0.000 1.131 304 R CA 1.604 57.711 56.100 0.012 0.000 0.960 304 R CB -0.500 29.785 30.300 -0.024 0.000 0.856 304 R HN 0.593 nan 8.270 nan 0.000 0.436 305 I N 0.554 121.163 120.570 0.066 0.000 2.179 305 I HA -0.257 3.913 4.170 0.000 0.000 0.242 305 I C 2.630 178.838 176.117 0.152 0.000 1.088 305 I CA 1.258 62.637 61.300 0.132 0.000 1.357 305 I CB -0.453 37.640 38.000 0.155 0.000 1.051 305 I HN 0.189 nan 8.210 nan 0.000 0.409 306 A N 0.503 123.393 122.820 0.116 0.000 1.908 306 A HA -0.171 4.150 4.320 0.000 0.000 0.218 306 A C 2.465 180.094 177.584 0.076 0.000 1.181 306 A CA 1.886 53.982 52.037 0.099 0.000 0.627 306 A CB -1.035 18.017 19.000 0.086 0.000 0.818 306 A HN 0.243 nan 8.150 nan 0.000 0.445 307 V N 0.273 120.227 119.914 0.067 0.000 2.255 307 V HA -0.176 3.944 4.120 0.000 0.000 0.247 307 V C 1.882 178.013 176.094 0.061 0.000 1.051 307 V CA 2.008 64.339 62.300 0.052 0.000 1.018 307 V CB -0.882 30.965 31.823 0.040 0.000 0.641 307 V HN 0.690 nan 8.190 nan 0.000 0.445 311 Q N 0.890 120.707 119.800 0.027 0.000 2.135 311 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 311 Q C 0.717 176.760 176.000 0.072 0.000 0.981 311 Q CA 1.905 57.735 55.803 0.044 0.000 0.856 311 Q CB 0.003 28.772 28.738 0.052 0.000 0.902 311 Q HN 0.394 nan 8.270 nan 0.000 0.425 312 D N -1.369 119.101 120.400 0.117 0.000 2.363 312 D HA 0.036 4.676 4.640 0.000 0.000 0.226 312 D C 0.874 177.309 176.300 0.225 0.000 1.020 312 D CA 0.985 55.112 54.000 0.211 0.000 0.892 312 D CB 0.393 41.439 40.800 0.410 0.000 0.900 312 D HN 0.439 nan 8.370 nan 0.000 0.531 313 G N 0.180 109.025 108.800 0.075 0.000 2.144 313 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 313 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 313 G C 0.478 175.313 174.900 -0.107 0.000 0.988 313 G CA -0.022 45.103 45.100 0.041 0.000 0.659 313 G HN 0.454 nan 8.290 nan 0.000 0.522 314 C N 1.483 120.486 119.300 -0.496 0.000 2.637 314 C HA 0.532 4.992 4.460 0.000 0.000 0.418 314 C C 0.940 175.705 174.990 -0.375 0.000 1.319 314 C CA -0.315 58.175 59.018 -0.881 0.000 1.949 314 C CB -0.085 26.727 27.740 -1.545 0.000 2.639 314 C HN 0.461 nan 8.230 nan 0.000 0.594 315 E N 5.529 125.568 120.200 -0.268 0.000 1.936 315 E HA 0.221 4.572 4.350 0.000 0.000 0.267 315 E C -0.537 175.974 176.600 -0.148 0.000 1.076 315 E CA -0.010 56.291 56.400 -0.165 0.000 0.870 315 E CB 0.478 30.090 29.700 -0.148 0.000 1.093 315 E HN 0.639 nan 8.360 nan 0.000 0.411 316 L N 3.836 125.010 121.223 -0.081 0.000 2.455 316 L HA 0.186 4.526 4.340 0.000 0.000 0.272 316 L C 0.572 177.505 176.870 0.104 0.000 1.174 316 L CA 0.311 55.152 54.840 0.002 0.000 0.869 316 L CB 0.117 42.211 42.059 0.059 0.000 1.130 316 L HN 0.306 nan 8.230 nan 0.000 0.474 317 R N 3.433 123.977 120.500 0.074 0.000 2.698 317 R HA 0.455 4.795 4.340 0.000 0.000 0.275 317 R C -0.716 175.642 176.300 0.098 0.000 1.001 317 R CA -1.087 55.076 56.100 0.105 0.000 0.896 317 R CB 2.027 32.280 30.300 -0.079 0.000 1.218 317 R HN 0.408 nan 8.270 nan 0.000 0.462 318 I N 3.410 124.067 120.570 0.145 0.000 2.906 318 I HA -0.200 3.970 4.170 0.000 0.000 0.302 318 I C 1.020 177.110 176.117 -0.044 0.000 1.220 318 I CA 1.092 62.412 61.300 0.032 0.000 1.441 318 I CB -0.205 37.825 38.000 0.050 0.000 1.336 318 I HN 0.669 nan 8.210 nan 0.000 0.565 319 N N 3.958 122.590 118.700 -0.113 0.000 2.081 319 N HA 0.124 4.865 4.740 0.000 0.000 0.230 319 N C -0.289 175.091 175.510 -0.217 0.000 1.351 319 N CA -0.367 52.611 53.050 -0.119 0.000 0.840 319 N CB 0.665 39.125 38.487 -0.045 0.000 1.189 319 N HN 0.681 nan 8.380 nan 0.000 0.503 320 E N -0.075 119.860 120.200 -0.442 0.000 2.335 320 E HA 0.496 4.847 4.350 0.000 0.000 0.280 320 E C -1.533 174.461 176.600 -1.009 0.000 0.918 320 E CA -0.509 55.484 56.400 -0.678 0.000 0.765 320 E CB 1.643 30.913 29.700 -0.716 0.000 1.218 320 E HN 0.056 nan 8.360 nan 0.000 0.425 321 K N 0.000 119.974 120.400 -0.709 0.000 2.780 321 K HA 0.000 4.320 4.320 0.000 0.000 0.191 321 K CA 0.000 55.949 56.287 -0.563 0.000 0.838 321 K CB 0.000 32.337 32.500 -0.272 0.000 1.064 321 K HN 0.000 nan 8.250 nan 0.000 0.543