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 3l5z_1_A DATA FIRST_RESID 96 DATA SEQUENCE SEVESKIIEF TIVGADEIIA EKLGISVGDF VYKIIRLRII HSIPTIXEHT DATA SEQUENCE WXPIAVIPGV EASVLEESIY SYIQNKLGLK VGTSVVRVKG IRPDDKEKQF DATA SEQUENCE XNLTNQDFLX RVEQVAYLTD GRTFEYSYAD HLPETFEFET VIT 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.542 174.600 -0.096 0.000 1.055 96 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 96 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 97 E N 1.538 121.648 120.200 -0.149 0.000 2.527 97 E HA 0.082 4.432 4.350 0.000 0.000 0.204 97 E C -0.061 176.376 176.600 -0.272 0.000 1.132 97 E CA 0.218 56.453 56.400 -0.276 0.000 0.905 97 E CB 0.180 29.542 29.700 -0.563 0.000 0.875 97 E HN 0.175 nan 8.360 nan 0.000 0.548 98 V N 0.862 120.680 119.914 -0.160 0.000 2.417 98 V HA 0.259 4.379 4.120 0.000 0.000 0.291 98 V C -0.918 175.124 176.094 -0.086 0.000 1.024 98 V CA -0.580 61.652 62.300 -0.114 0.000 0.861 98 V CB 1.469 33.243 31.823 -0.081 0.000 0.985 98 V HN 0.014 nan 8.190 nan 0.000 0.436 99 E N 4.144 124.298 120.200 -0.078 0.000 2.277 99 E HA 0.673 5.023 4.350 0.000 0.000 0.266 99 E C -1.063 175.494 176.600 -0.073 0.000 0.901 99 E CA -0.693 55.665 56.400 -0.069 0.000 0.782 99 E CB 2.234 31.897 29.700 -0.062 0.000 1.228 99 E HN 0.812 nan 8.360 nan 0.000 0.424 100 S N 1.812 117.464 115.700 -0.080 0.000 2.526 100 S HA 0.531 5.001 4.470 0.000 0.000 0.293 100 S C -0.934 173.602 174.600 -0.107 0.000 1.092 100 S CA -0.912 57.230 58.200 -0.097 0.000 0.980 100 S CB 1.215 64.354 63.200 -0.102 0.000 1.048 100 S HN 0.380 nan 8.310 nan 0.000 0.483 101 K N 2.632 122.953 120.400 -0.132 0.000 2.270 101 K HA 0.511 4.831 4.320 0.000 0.000 0.255 101 K C -0.921 175.570 176.600 -0.181 0.000 0.936 101 K CA -0.645 55.554 56.287 -0.147 0.000 0.809 101 K CB 1.740 34.143 32.500 -0.163 0.000 1.131 101 K HN 0.657 nan 8.250 nan 0.000 0.427 102 I N 4.730 125.202 120.570 -0.163 0.000 2.396 102 I HA -0.023 4.147 4.170 0.000 0.000 0.289 102 I C 1.099 177.104 176.117 -0.188 0.000 1.056 102 I CA -0.177 61.020 61.300 -0.172 0.000 1.365 102 I CB 0.625 38.547 38.000 -0.131 0.000 1.407 102 I HN 0.582 nan 8.210 nan 0.000 0.509 103 I N 4.484 124.910 120.570 -0.240 0.000 2.628 103 I HA 0.156 4.326 4.170 0.000 0.000 0.255 103 I C 0.669 176.695 176.117 -0.152 0.000 1.119 103 I CA 1.117 62.249 61.300 -0.281 0.000 1.448 103 I CB -0.541 37.207 38.000 -0.420 0.000 1.133 103 I HN 0.571 nan 8.210 nan 0.000 0.438 104 E N -0.201 119.929 120.200 -0.116 0.000 2.352 104 E HA 0.363 4.713 4.350 0.000 0.000 0.280 104 E C -1.770 174.861 176.600 0.051 0.000 0.930 104 E CA -0.497 55.882 56.400 -0.036 0.000 0.765 104 E CB 3.137 32.810 29.700 -0.045 0.000 1.219 104 E HN -0.087 nan 8.360 nan 0.000 0.434 105 F N 2.569 122.459 119.950 -0.101 0.000 2.831 105 F HA 0.424 4.951 4.527 0.000 0.000 0.346 105 F C -1.162 174.619 175.800 -0.031 0.000 1.224 105 F CA -0.270 57.678 58.000 -0.087 0.000 1.048 105 F CB 1.144 40.085 39.000 -0.098 0.000 1.339 105 F HN 0.438 nan 8.300 nan 0.000 0.514 106 T N 3.344 117.684 114.554 -0.357 0.000 2.812 106 T HA 0.758 5.108 4.350 0.000 0.000 0.294 106 T C -0.964 173.586 174.700 -0.250 0.000 1.159 106 T CA -0.824 61.076 62.100 -0.334 0.000 1.008 106 T CB 1.756 70.554 68.868 -0.117 0.000 1.289 106 T HN 0.435 nan 8.240 nan 0.000 0.514 107 I N 1.241 121.691 120.570 -0.199 0.000 2.377 107 I HA 0.728 4.898 4.170 0.000 0.000 0.293 107 I C -0.555 175.554 176.117 -0.013 0.000 0.987 107 I CA -1.038 60.184 61.300 -0.131 0.000 1.185 107 I CB 1.763 39.603 38.000 -0.267 0.000 1.341 107 I HN 0.557 nan 8.210 nan 0.000 0.455 108 V N 4.806 124.800 119.914 0.133 0.000 3.114 108 V HA 0.709 4.829 4.120 0.000 0.000 0.308 108 V C -0.042 176.253 176.094 0.335 0.000 1.168 108 V CA -0.474 61.960 62.300 0.223 0.000 1.015 108 V CB 2.278 34.210 31.823 0.181 0.000 1.050 108 V HN 0.787 nan 8.190 nan 0.000 0.433 109 G N 2.862 111.837 108.800 0.292 0.000 2.365 109 G HA2 0.537 4.497 3.960 0.000 0.000 0.249 109 G HA3 0.537 4.497 3.960 0.000 0.000 0.249 109 G C 0.187 175.110 174.900 0.038 0.000 1.288 109 G CA 0.294 45.418 45.100 0.040 0.000 0.887 109 G HN 1.528 nan 8.290 nan 0.000 0.524 110 A N 2.835 125.646 122.820 -0.014 0.000 2.477 110 A HA 0.438 4.758 4.320 0.000 0.000 0.246 110 A C 0.723 178.275 177.584 -0.052 0.000 1.078 110 A CA -0.135 51.894 52.037 -0.013 0.000 0.770 110 A CB 0.203 19.180 19.000 -0.039 0.000 1.011 110 A HN 0.875 nan 8.150 nan 0.000 0.494 111 D N 1.449 121.812 120.400 -0.062 0.000 2.451 111 D HA 0.124 4.764 4.640 0.000 0.000 0.259 111 D C 0.757 176.994 176.300 -0.105 0.000 1.201 111 D CA -0.199 53.760 54.000 -0.067 0.000 1.028 111 D CB 0.163 40.937 40.800 -0.042 0.000 1.095 111 D HN 0.590 nan 8.370 nan 0.000 0.539 112 E N -0.808 119.338 120.200 -0.091 0.000 2.065 112 E HA -0.183 4.167 4.350 0.000 0.000 0.201 112 E C 2.009 178.524 176.600 -0.142 0.000 1.016 112 E CA 1.183 57.522 56.400 -0.101 0.000 0.818 112 E CB -0.126 29.526 29.700 -0.079 0.000 0.749 112 E HN 0.431 nan 8.360 nan 0.000 0.453 113 I N 0.551 121.022 120.570 -0.165 0.000 2.142 113 I HA -0.240 3.930 4.170 0.000 0.000 0.240 113 I C 2.470 178.388 176.117 -0.331 0.000 1.078 113 I CA 1.250 62.411 61.300 -0.231 0.000 1.343 113 I CB -0.816 37.055 38.000 -0.215 0.000 1.046 113 I HN 0.124 nan 8.210 nan 0.000 0.405 114 I N 1.242 121.603 120.570 -0.348 0.000 2.286 114 I HA -0.215 3.955 4.170 0.000 0.000 0.248 114 I C 2.727 178.689 176.117 -0.258 0.000 1.115 114 I CA 1.443 62.502 61.300 -0.401 0.000 1.392 114 I CB -0.620 37.054 38.000 -0.543 0.000 1.065 114 I HN 0.117 nan 8.210 nan 0.000 0.418 115 A N -0.122 122.586 122.820 -0.188 0.000 1.883 115 A HA -0.303 4.017 4.320 0.000 0.000 0.217 115 A C 2.379 179.880 177.584 -0.138 0.000 1.186 115 A CA 2.199 54.158 52.037 -0.131 0.000 0.624 115 A CB -0.770 18.165 19.000 -0.108 0.000 0.822 115 A HN 0.519 nan 8.150 nan 0.000 0.444 116 E N -0.657 119.442 120.200 -0.169 0.000 2.047 116 E HA -0.212 4.138 4.350 0.000 0.000 0.191 116 E C 1.852 178.336 176.600 -0.193 0.000 0.987 116 E CA 1.210 57.517 56.400 -0.156 0.000 0.799 116 E CB -0.036 29.572 29.700 -0.153 0.000 0.752 116 E HN 0.264 nan 8.360 nan 0.000 0.449 117 K N 0.433 120.635 120.400 -0.331 0.000 2.097 117 K HA -0.096 4.224 4.320 0.000 0.000 0.206 117 K C 2.069 178.521 176.600 -0.248 0.000 1.049 117 K CA 0.946 56.974 56.287 -0.432 0.000 0.933 117 K CB -0.316 31.535 32.500 -1.081 0.000 0.717 117 K HN 0.295 nan 8.250 nan 0.000 0.442 118 L N -0.487 120.629 121.223 -0.178 0.000 2.558 118 L HA 0.089 4.429 4.340 0.000 0.000 0.225 118 L C 0.907 177.757 176.870 -0.033 0.000 1.128 118 L CA 0.431 55.226 54.840 -0.075 0.000 0.868 118 L CB -0.178 41.874 42.059 -0.012 0.000 1.006 118 L HN 0.370 nan 8.230 nan 0.000 0.454 119 G N 1.555 110.331 108.800 -0.040 0.000 2.176 119 G HA2 -0.285 3.675 3.960 0.000 0.000 0.252 119 G HA3 -0.285 3.675 3.960 0.000 0.000 0.252 119 G C 0.252 175.151 174.900 -0.002 0.000 1.024 119 G CA 0.706 45.803 45.100 -0.005 0.000 0.755 119 G HN 0.479 nan 8.290 nan 0.000 0.507 120 I N -3.260 117.297 120.570 -0.021 0.000 3.133 120 I HA 0.858 5.028 4.170 0.000 0.000 0.311 120 I C 0.477 176.569 176.117 -0.042 0.000 1.072 120 I CA -1.202 60.086 61.300 -0.020 0.000 1.015 120 I CB 1.673 39.666 38.000 -0.011 0.000 1.233 120 I HN -0.024 nan 8.210 nan 0.000 0.473 121 S N 1.401 117.072 115.700 -0.049 0.000 2.592 121 S HA 0.315 4.785 4.470 0.000 0.000 0.271 121 S C -0.034 174.515 174.600 -0.085 0.000 1.326 121 S CA -0.684 57.477 58.200 -0.063 0.000 1.024 121 S CB 1.393 64.555 63.200 -0.064 0.000 0.921 121 S HN 0.407 nan 8.310 nan 0.000 0.527 122 V N 2.481 122.344 119.914 -0.084 0.000 2.617 122 V HA 0.332 4.452 4.120 0.000 0.000 0.304 122 V C 1.532 177.551 176.094 -0.125 0.000 1.040 122 V CA 1.385 63.629 62.300 -0.094 0.000 1.149 122 V CB -0.336 31.441 31.823 -0.077 0.000 0.914 122 V HN 1.277 nan 8.190 nan 0.000 0.487 123 G N 3.709 112.419 108.800 -0.151 0.000 2.213 123 G HA2 -0.201 3.759 3.960 0.000 0.000 0.236 123 G HA3 -0.201 3.759 3.960 0.000 0.000 0.236 123 G C -0.066 174.576 174.900 -0.430 0.000 0.991 123 G CA 0.033 44.988 45.100 -0.241 0.000 0.629 123 G HN 0.705 nan 8.290 nan 0.000 0.517 124 D N 0.655 120.873 120.400 -0.303 0.000 2.455 124 D HA 0.425 5.065 4.640 0.000 0.000 0.241 124 D C 0.660 176.800 176.300 -0.268 0.000 1.138 124 D CA 0.126 53.938 54.000 -0.313 0.000 0.877 124 D CB 0.107 40.831 40.800 -0.127 0.000 1.187 124 D HN 0.094 nan 8.370 nan 0.000 0.451 125 F N 1.287 121.226 119.950 -0.019 0.000 2.495 125 F HA 0.233 4.760 4.527 0.000 0.000 0.365 125 F C 0.724 176.492 175.800 -0.053 0.000 1.090 125 F CA -0.599 57.374 58.000 -0.044 0.000 1.235 125 F CB 0.339 39.288 39.000 -0.085 0.000 1.119 125 F HN -0.029 nan 8.300 nan 0.000 0.562 126 V N 0.949 120.976 119.914 0.189 0.000 2.823 126 V HA 0.499 4.619 4.120 0.000 0.000 0.312 126 V C -0.993 175.164 176.094 0.104 0.000 1.072 126 V CA -1.476 60.921 62.300 0.161 0.000 0.937 126 V CB 1.246 33.259 31.823 0.317 0.000 1.013 126 V HN 0.466 nan 8.190 nan 0.000 0.430 127 Y N 1.888 122.309 120.300 0.203 0.000 2.526 127 Y HA 0.413 4.963 4.550 0.000 0.000 0.330 127 Y C 0.685 176.655 175.900 0.117 0.000 1.156 127 Y CA 0.230 58.427 58.100 0.161 0.000 1.419 127 Y CB 0.667 39.264 38.460 0.229 0.000 1.250 127 Y HN 0.732 nan 8.280 nan 0.000 0.540 128 K N 4.925 125.436 120.400 0.185 0.000 2.358 128 K HA 0.594 4.914 4.320 0.000 0.000 0.260 128 K C -1.559 175.028 176.600 -0.021 0.000 0.956 128 K CA -0.365 55.835 56.287 -0.144 0.000 0.834 128 K CB 0.544 32.961 32.500 -0.137 0.000 1.102 128 K HN 0.695 nan 8.250 nan 0.000 0.431 129 I N 6.285 126.711 120.570 -0.239 0.000 2.406 129 I HA 0.389 4.559 4.170 0.000 0.000 0.290 129 I C -0.500 175.388 176.117 -0.382 0.000 0.999 129 I CA -0.860 60.323 61.300 -0.195 0.000 1.124 129 I CB 1.636 39.486 38.000 -0.250 0.000 1.289 129 I HN 0.482 nan 8.210 nan 0.000 0.441 130 I N 6.388 126.764 120.570 -0.324 0.000 2.439 130 I HA 0.478 4.648 4.170 0.000 0.000 0.285 130 I C -0.410 175.496 176.117 -0.352 0.000 1.021 130 I CA -0.558 60.480 61.300 -0.435 0.000 1.091 130 I CB 1.927 39.660 38.000 -0.444 0.000 1.242 130 I HN 0.551 nan 8.210 nan 0.000 0.439 131 R N 5.262 125.548 120.500 -0.357 0.000 2.561 131 R HA 0.590 4.930 4.340 0.000 0.000 0.297 131 R C -1.711 174.427 176.300 -0.271 0.000 0.969 131 R CA -0.862 55.068 56.100 -0.282 0.000 0.879 131 R CB 2.327 32.485 30.300 -0.236 0.000 1.178 131 R HN 0.477 nan 8.270 nan 0.000 0.445 132 L N 3.673 124.746 121.223 -0.251 0.000 2.289 132 L HA 0.484 4.824 4.340 0.000 0.000 0.285 132 L C -0.607 176.177 176.870 -0.144 0.000 1.049 132 L CA -0.065 54.653 54.840 -0.203 0.000 0.804 132 L CB 1.198 43.118 42.059 -0.232 0.000 1.195 132 L HN 0.560 nan 8.230 nan 0.000 0.428 133 R N 5.093 125.528 120.500 -0.108 0.000 2.310 133 R HA 0.618 4.958 4.340 0.000 0.000 0.324 133 R C -1.244 175.027 176.300 -0.047 0.000 0.955 133 R CA -0.422 55.631 56.100 -0.077 0.000 0.830 133 R CB 0.733 30.994 30.300 -0.065 0.000 1.154 133 R HN 0.705 nan 8.270 nan 0.000 0.458 134 I N 6.201 126.742 120.570 -0.047 0.000 2.339 134 I HA 0.347 4.517 4.170 0.000 0.000 0.290 134 I C -0.348 175.749 176.117 -0.035 0.000 0.994 134 I CA -0.487 60.796 61.300 -0.029 0.000 1.191 134 I CB 1.608 39.589 38.000 -0.031 0.000 1.343 134 I HN 0.454 nan 8.210 nan 0.000 0.458 135 I N 5.422 125.987 120.570 -0.008 0.000 2.406 135 I HA 0.288 4.458 4.170 0.000 0.000 0.290 135 I C -0.075 176.067 176.117 0.043 0.000 0.999 135 I CA -0.695 60.590 61.300 -0.025 0.000 1.124 135 I CB 1.029 39.053 38.000 0.039 0.000 1.289 135 I HN 0.637 nan 8.210 nan 0.000 0.441 136 H N 3.814 122.888 119.070 0.006 0.000 2.594 136 H HA -0.225 4.331 4.556 0.000 0.000 0.316 136 H C 0.937 176.268 175.328 0.005 0.000 1.107 136 H CA 0.713 56.764 56.048 0.005 0.000 1.133 136 H CB -1.030 28.736 29.762 0.007 0.000 1.459 136 H HN 0.827 nan 8.280 nan 0.000 0.411 137 S N -3.316 112.419 115.700 0.057 0.000 2.857 137 S HA -0.238 4.232 4.470 0.000 0.000 0.268 137 S C 0.485 175.111 174.600 0.044 0.000 1.297 137 S CA 1.089 59.314 58.200 0.042 0.000 1.280 137 S CB -1.250 61.979 63.200 0.048 0.000 1.562 137 S HN 0.566 nan 8.310 nan 0.000 0.661 138 I N 3.658 124.263 120.570 0.058 0.000 2.331 138 I HA 0.317 4.487 4.170 0.000 0.000 0.292 138 I C -2.271 173.869 176.117 0.038 0.000 0.998 138 I CA -2.411 58.919 61.300 0.049 0.000 1.267 138 I CB 0.972 39.007 38.000 0.058 0.000 1.386 138 I HN -0.160 nan 8.210 nan 0.000 0.476 139 P HA 0.070 nan 4.420 nan 0.000 0.264 139 P C 0.034 177.351 177.300 0.028 0.000 1.229 139 P CA 0.107 63.222 63.100 0.026 0.000 0.780 139 P CB 0.706 32.434 31.700 0.047 0.000 0.808 140 T N 2.756 117.323 114.554 0.021 0.000 2.978 140 T HA 0.268 4.618 4.350 0.000 0.000 0.248 140 T C 0.979 175.692 174.700 0.022 0.000 1.018 140 T CA 0.580 62.705 62.100 0.042 0.000 1.026 140 T CB 0.108 69.018 68.868 0.071 0.000 1.032 140 T HN 0.284 nan 8.240 nan 0.000 0.485 144 H N 0.525 119.286 119.070 -0.514 0.000 2.489 144 H HA 0.607 5.163 4.556 0.000 0.000 0.343 144 H C -0.780 174.141 175.328 -0.679 0.000 1.086 144 H CA -0.491 55.106 56.048 -0.752 0.000 1.198 144 H CB 1.921 31.026 29.762 -1.094 0.000 1.490 144 H HN 0.198 nan 8.280 nan 0.000 0.504 145 T N 3.317 117.525 114.554 -0.577 0.000 2.881 145 T HA 0.277 4.627 4.350 0.000 0.000 0.290 145 T C -0.679 173.821 174.700 -0.333 0.000 1.000 145 T CA -0.809 61.110 62.100 -0.301 0.000 0.978 145 T CB 1.160 69.928 68.868 -0.166 0.000 0.997 145 T HN 0.391 nan 8.240 nan 0.000 0.443 149 I N -0.887 119.703 120.570 0.033 0.000 2.546 149 I HA 0.050 4.220 4.170 0.000 0.000 0.255 149 I C 1.692 177.865 176.117 0.093 0.000 1.163 149 I CA 1.453 62.715 61.300 -0.064 0.000 1.457 149 I CB -0.262 37.525 38.000 -0.355 0.000 1.092 149 I HN 0.304 nan 8.210 nan 0.000 0.434 150 A N 1.145 124.023 122.820 0.095 0.000 1.969 150 A HA -0.017 4.303 4.320 0.000 0.000 0.218 150 A C 2.342 179.995 177.584 0.115 0.000 1.169 150 A CA 1.859 53.955 52.037 0.098 0.000 0.635 150 A CB -0.800 18.249 19.000 0.082 0.000 0.810 150 A HN 0.368 nan 8.150 nan 0.000 0.445 151 V N -0.958 119.041 119.914 0.142 0.000 2.500 151 V HA 0.083 4.203 4.120 0.000 0.000 0.243 151 V C 0.975 177.163 176.094 0.157 0.000 1.039 151 V CA 1.181 63.568 62.300 0.145 0.000 1.053 151 V CB -0.211 31.716 31.823 0.175 0.000 0.695 151 V HN 0.451 nan 8.190 nan 0.000 0.463 152 I N 2.602 123.313 120.570 0.234 0.000 2.859 152 I HA 0.261 4.431 4.170 0.000 0.000 0.296 152 I C -2.456 173.891 176.117 0.384 0.000 1.300 152 I CA -1.663 59.796 61.300 0.265 0.000 1.020 152 I CB 1.256 39.405 38.000 0.248 0.000 1.823 152 I HN 0.201 nan 8.210 nan 0.000 0.599 153 P HA 0.166 nan 4.420 nan 0.000 0.275 153 P C 0.762 178.278 177.300 0.360 0.000 1.227 153 P CA 0.401 63.705 63.100 0.339 0.000 0.781 153 P CB 1.179 33.003 31.700 0.206 0.000 0.906 154 G N 2.079 111.080 108.800 0.336 0.000 2.160 154 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 154 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 154 G C 0.635 175.396 174.900 -0.231 0.000 1.022 154 G CA 0.143 45.338 45.100 0.158 0.000 0.741 154 G HN 0.513 nan 8.290 nan 0.000 0.508 155 V N -1.359 118.279 119.914 -0.459 0.000 2.720 155 V HA -0.137 3.983 4.120 0.000 0.000 0.256 155 V C 2.664 178.363 176.094 -0.658 0.000 1.082 155 V CA 2.381 64.192 62.300 -0.816 0.000 1.101 155 V CB -0.292 31.088 31.823 -0.738 0.000 0.693 155 V HN 0.703 nan 8.190 nan 0.000 0.479 156 E N 2.847 122.832 120.200 -0.359 0.000 2.187 156 E HA -0.302 4.048 4.350 0.000 0.000 0.199 156 E C 2.066 178.544 176.600 -0.202 0.000 1.004 156 E CA 2.078 58.423 56.400 -0.092 0.000 0.813 156 E CB -0.842 28.958 29.700 0.166 0.000 0.736 156 E HN 0.715 nan 8.360 nan 0.000 0.468 157 A N 1.446 124.097 122.820 -0.281 0.000 2.076 157 A HA -0.135 4.185 4.320 0.000 0.000 0.220 157 A C 2.228 179.678 177.584 -0.223 0.000 1.160 157 A CA 2.055 53.965 52.037 -0.212 0.000 0.653 157 A CB -0.334 18.565 19.000 -0.169 0.000 0.801 157 A HN 0.482 nan 8.150 nan 0.000 0.455 158 S N -2.500 112.996 115.700 -0.339 0.000 2.780 158 S HA 0.215 4.685 4.470 0.000 0.000 0.248 158 S C 1.127 175.572 174.600 -0.260 0.000 1.036 158 S CA 0.533 58.586 58.200 -0.245 0.000 1.061 158 S CB 0.074 63.146 63.200 -0.214 0.000 1.037 158 S HN 0.088 nan 8.310 nan 0.000 0.584 159 V N 1.618 121.315 119.914 -0.362 0.000 2.343 159 V HA -0.078 4.042 4.120 0.000 0.000 0.247 159 V C 2.343 178.244 176.094 -0.322 0.000 1.051 159 V CA 1.890 63.918 62.300 -0.454 0.000 1.036 159 V CB -0.573 30.729 31.823 -0.868 0.000 0.654 159 V HN 0.519 nan 8.190 nan 0.000 0.451 160 L N 0.218 121.297 121.223 -0.241 0.000 2.023 160 L HA -0.091 4.249 4.340 0.000 0.000 0.205 160 L C 2.377 179.169 176.870 -0.130 0.000 1.073 160 L CA 1.854 56.593 54.840 -0.167 0.000 0.745 160 L CB -0.615 41.372 42.059 -0.119 0.000 0.900 160 L HN 0.270 nan 8.230 nan 0.000 0.435 161 E N 0.251 120.384 120.200 -0.111 0.000 2.265 161 E HA -0.184 4.166 4.350 0.000 0.000 0.196 161 E C 0.499 177.053 176.600 -0.077 0.000 0.996 161 E CA 0.770 57.123 56.400 -0.078 0.000 0.832 161 E CB -0.245 29.420 29.700 -0.059 0.000 0.756 161 E HN 0.459 nan 8.360 nan 0.000 0.491 162 E N -0.676 119.463 120.200 -0.102 0.000 2.264 162 E HA -0.179 4.171 4.350 0.000 0.000 0.223 162 E C -0.844 175.735 176.600 -0.035 0.000 1.220 162 E CA 0.524 56.872 56.400 -0.087 0.000 0.692 162 E CB -1.435 28.215 29.700 -0.083 0.000 1.203 162 E HN 0.281 nan 8.360 nan 0.000 0.384 163 S N -1.137 114.549 115.700 -0.022 0.000 2.901 163 S HA 0.261 4.731 4.470 0.000 0.000 0.248 163 S C 0.940 175.595 174.600 0.092 0.000 1.021 163 S CA -0.332 57.892 58.200 0.040 0.000 1.090 163 S CB 0.099 63.316 63.200 0.027 0.000 1.039 163 S HN 0.260 nan 8.310 nan 0.000 0.514 164 I N 0.902 121.528 120.570 0.093 0.000 2.145 164 I HA -0.227 3.943 4.170 0.000 0.000 0.244 164 I C 2.160 178.365 176.117 0.147 0.000 1.075 164 I CA 1.991 63.339 61.300 0.081 0.000 1.332 164 I CB -0.584 37.443 38.000 0.046 0.000 1.033 164 I HN 0.431 nan 8.210 nan 0.000 0.410 165 Y N -0.296 120.040 120.300 0.060 0.000 2.200 165 Y HA -0.232 4.318 4.550 0.000 0.000 0.290 165 Y C 2.845 178.764 175.900 0.032 0.000 1.137 165 Y CA 1.462 59.593 58.100 0.051 0.000 1.163 165 Y CB -0.513 37.980 38.460 0.056 0.000 0.988 165 Y HN 0.045 nan 8.280 nan 0.000 0.518 166 S N -0.525 115.291 115.700 0.194 0.000 2.374 166 S HA -0.297 4.173 4.470 0.000 0.000 0.227 166 S C 1.774 176.424 174.600 0.083 0.000 1.037 166 S CA 1.761 60.026 58.200 0.108 0.000 1.024 166 S CB -0.707 62.547 63.200 0.090 0.000 0.861 166 S HN 0.560 nan 8.310 nan 0.000 0.456 167 Y N 1.739 122.031 120.300 -0.015 0.000 2.181 167 Y HA -0.101 4.449 4.550 0.000 0.000 0.288 167 Y C 1.886 177.745 175.900 -0.069 0.000 1.146 167 Y CA 1.280 59.355 58.100 -0.043 0.000 1.164 167 Y CB -0.308 38.117 38.460 -0.058 0.000 0.982 167 Y HN 0.211 nan 8.280 nan 0.000 0.515 168 I N -0.020 120.525 120.570 -0.042 0.000 2.202 168 I HA -0.318 3.852 4.170 0.000 0.000 0.242 168 I C 2.372 178.368 176.117 -0.201 0.000 1.091 168 I CA 1.333 62.519 61.300 -0.190 0.000 1.368 168 I CB -0.467 37.363 38.000 -0.282 0.000 1.058 168 I HN 0.329 nan 8.210 nan 0.000 0.410 169 Q N 0.628 120.358 119.800 -0.116 0.000 2.016 169 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 169 Q C 1.501 177.439 176.000 -0.103 0.000 0.978 169 Q CA 1.258 57.010 55.803 -0.086 0.000 0.833 169 Q CB -0.414 28.310 28.738 -0.023 0.000 0.895 169 Q HN 0.560 nan 8.270 nan 0.000 0.427 170 N N -0.236 118.403 118.700 -0.103 0.000 2.299 170 N HA 0.031 4.771 4.740 0.000 0.000 0.187 170 N C 1.164 176.585 175.510 -0.149 0.000 1.099 170 N CA 0.353 53.347 53.050 -0.093 0.000 0.867 170 N CB 0.489 38.950 38.487 -0.044 0.000 0.974 170 N HN 0.098 nan 8.380 nan 0.000 0.477 171 K N 0.142 120.371 120.400 -0.284 0.000 2.403 171 K HA 0.330 4.650 4.320 0.000 0.000 0.199 171 K C 1.654 178.019 176.600 -0.391 0.000 1.199 171 K CA 0.114 56.172 56.287 -0.382 0.000 0.924 171 K CB 0.537 32.655 32.500 -0.636 0.000 1.137 171 K HN 0.071 nan 8.250 nan 0.000 0.510 172 L N 0.052 121.012 121.223 -0.439 0.000 2.477 172 L HA 0.138 4.478 4.340 0.000 0.000 0.220 172 L C 1.121 177.889 176.870 -0.170 0.000 1.106 172 L CA 0.730 55.403 54.840 -0.280 0.000 0.851 172 L CB -0.166 41.735 42.059 -0.264 0.000 0.994 172 L HN 0.387 nan 8.230 nan 0.000 0.462 173 G N 0.783 109.486 108.800 -0.162 0.000 2.162 173 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 173 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 173 G C 0.288 175.133 174.900 -0.091 0.000 0.976 173 G CA 0.231 45.268 45.100 -0.105 0.000 0.655 173 G HN 0.233 nan 8.290 nan 0.000 0.533 174 L N -0.777 120.375 121.223 -0.119 0.000 2.469 174 L HA 0.731 5.071 4.340 0.000 0.000 0.253 174 L C 0.670 177.471 176.870 -0.115 0.000 1.143 174 L CA -0.698 54.074 54.840 -0.113 0.000 0.804 174 L CB 1.158 43.127 42.059 -0.151 0.000 1.214 174 L HN 0.092 nan 8.230 nan 0.000 0.476 175 K N 0.237 120.579 120.400 -0.096 0.000 2.468 175 K HA 0.445 4.765 4.320 0.000 0.000 0.252 175 K C -1.171 175.401 176.600 -0.048 0.000 0.932 175 K CA -0.736 55.514 56.287 -0.061 0.000 0.794 175 K CB 2.216 34.708 32.500 -0.013 0.000 1.241 175 K HN 0.403 nan 8.250 nan 0.000 0.428 176 V N 1.429 121.336 119.914 -0.011 0.000 2.555 176 V HA 0.526 4.646 4.120 0.000 0.000 0.286 176 V C 0.531 176.734 176.094 0.183 0.000 1.044 176 V CA 0.218 62.583 62.300 0.107 0.000 1.026 176 V CB 0.746 32.717 31.823 0.248 0.000 0.981 176 V HN 0.872 nan 8.190 nan 0.000 0.480 177 G N 4.290 113.244 108.800 0.256 0.000 3.182 177 G HA2 0.500 4.460 3.960 0.000 0.000 0.167 177 G HA3 0.500 4.460 3.960 0.000 0.000 0.167 177 G C 0.356 175.401 174.900 0.242 0.000 1.537 177 G CA 0.166 45.396 45.100 0.217 0.000 1.046 177 G HN 1.201 nan 8.290 nan 0.000 0.580 178 T N -1.773 112.925 114.554 0.239 0.000 2.849 178 T HA 0.579 4.929 4.350 0.000 0.000 0.284 178 T C -0.253 174.649 174.700 0.337 0.000 1.004 178 T CA -0.278 61.959 62.100 0.228 0.000 1.021 178 T CB 1.375 70.324 68.868 0.136 0.000 1.013 178 T HN 0.383 nan 8.240 nan 0.000 0.527 179 S N 0.626 116.486 115.700 0.267 0.000 2.538 179 S HA 0.558 5.029 4.470 0.000 0.000 0.288 179 S C -0.631 174.109 174.600 0.233 0.000 1.108 179 S CA -0.891 57.464 58.200 0.259 0.000 0.971 179 S CB 1.664 64.982 63.200 0.197 0.000 1.041 179 S HN 0.736 nan 8.310 nan 0.000 0.483 180 V N 3.139 123.207 119.914 0.257 0.000 2.383 180 V HA 0.453 4.573 4.120 0.000 0.000 0.275 180 V C -0.255 175.945 176.094 0.176 0.000 1.036 180 V CA -0.526 61.899 62.300 0.208 0.000 0.889 180 V CB 1.179 33.141 31.823 0.232 0.000 0.985 180 V HN 0.712 nan 8.190 nan 0.000 0.459 181 V N 6.560 126.574 119.914 0.166 0.000 2.555 181 V HA 0.680 4.800 4.120 0.000 0.000 0.302 181 V C -0.026 176.147 176.094 0.131 0.000 1.038 181 V CA -0.781 61.621 62.300 0.169 0.000 0.887 181 V CB 1.911 33.866 31.823 0.220 0.000 0.991 181 V HN 1.028 nan 8.190 nan 0.000 0.434 182 R N 2.859 123.418 120.500 0.098 0.000 2.673 182 R HA 0.841 5.181 4.340 0.000 0.000 0.281 182 R C -1.886 174.393 176.300 -0.034 0.000 0.991 182 R CA -0.775 55.343 56.100 0.030 0.000 0.896 182 R CB 1.899 32.218 30.300 0.033 0.000 1.201 182 R HN 0.337 nan 8.270 nan 0.000 0.457 183 V N 2.261 122.088 119.914 -0.144 0.000 2.439 183 V HA 0.485 4.605 4.120 0.000 0.000 0.282 183 V C -0.007 176.015 176.094 -0.120 0.000 1.039 183 V CA -0.533 61.649 62.300 -0.197 0.000 0.913 183 V CB 1.324 32.885 31.823 -0.438 0.000 0.983 183 V HN 0.758 nan 8.190 nan 0.000 0.460 184 K N 1.879 122.221 120.400 -0.098 0.000 2.512 184 K HA 0.742 5.062 4.320 0.000 0.000 0.263 184 K C -0.428 176.127 176.600 -0.075 0.000 0.966 184 K CA -0.572 55.669 56.287 -0.076 0.000 0.851 184 K CB 2.433 34.893 32.500 -0.067 0.000 1.395 184 K HN 0.887 nan 8.250 nan 0.000 0.440 185 G N 2.506 111.273 108.800 -0.055 0.000 2.487 185 G HA2 0.615 4.575 3.960 0.000 0.000 0.314 185 G HA3 0.615 4.575 3.960 0.000 0.000 0.314 185 G C -0.908 173.990 174.900 -0.002 0.000 1.267 185 G CA -0.615 44.475 45.100 -0.016 0.000 0.937 185 G HN 0.555 nan 8.290 nan 0.000 0.481 186 I N -0.882 119.718 120.570 0.050 0.000 2.689 186 I HA 0.675 4.845 4.170 0.000 0.000 0.299 186 I C -0.221 175.952 176.117 0.094 0.000 1.059 186 I CA -1.543 59.778 61.300 0.035 0.000 1.055 186 I CB 2.026 40.021 38.000 -0.009 0.000 1.243 186 I HN 0.115 nan 8.210 nan 0.000 0.425 187 R N 3.688 124.228 120.500 0.067 0.000 2.537 187 R HA 0.334 4.674 4.340 0.000 0.000 0.280 187 R C -2.361 173.979 176.300 0.067 0.000 1.058 187 R CA -1.711 54.437 56.100 0.081 0.000 1.057 187 R CB -0.327 30.003 30.300 0.051 0.000 0.973 187 R HN 0.505 nan 8.270 nan 0.000 0.438 188 P HA 0.020 nan 4.420 nan 0.000 0.275 188 P C -0.521 176.821 177.300 0.070 0.000 1.227 188 P CA -0.373 62.769 63.100 0.070 0.000 0.781 188 P CB 0.544 32.279 31.700 0.058 0.000 0.906 189 D N 1.248 121.704 120.400 0.093 0.000 2.414 189 D HA 0.005 4.645 4.640 0.000 0.000 0.251 189 D C 0.554 176.903 176.300 0.080 0.000 1.252 189 D CA -0.108 53.948 54.000 0.094 0.000 0.999 189 D CB 0.094 40.973 40.800 0.133 0.000 1.093 189 D HN 0.189 nan 8.370 nan 0.000 0.515 190 D N -0.572 119.869 120.400 0.068 0.000 2.144 190 D HA -0.105 4.535 4.640 0.000 0.000 0.200 190 D C 1.721 178.032 176.300 0.018 0.000 0.978 190 D CA 1.007 55.027 54.000 0.033 0.000 0.833 190 D CB 0.025 40.838 40.800 0.023 0.000 0.961 190 D HN 0.445 nan 8.370 nan 0.000 0.470 191 K N 0.707 121.154 120.400 0.079 0.000 2.063 191 K HA -0.134 4.186 4.320 0.000 0.000 0.208 191 K C 2.077 178.769 176.600 0.153 0.000 1.048 191 K CA 1.030 57.389 56.287 0.120 0.000 0.928 191 K CB 0.036 32.692 32.500 0.261 0.000 0.713 191 K HN 0.162 nan 8.250 nan 0.000 0.442 192 E N 0.451 120.749 120.200 0.163 0.000 2.107 192 E HA -0.114 4.236 4.350 0.000 0.000 0.191 192 E C 1.761 178.410 176.600 0.081 0.000 0.982 192 E CA 0.829 57.324 56.400 0.157 0.000 0.809 192 E CB 0.160 29.950 29.700 0.149 0.000 0.756 192 E HN 0.176 nan 8.360 nan 0.000 0.459 193 K N 0.493 120.915 120.400 0.037 0.000 2.147 193 K HA -0.182 4.138 4.320 0.000 0.000 0.205 193 K C 2.083 178.660 176.600 -0.039 0.000 1.049 193 K CA 1.213 57.502 56.287 0.003 0.000 0.936 193 K CB 0.042 32.541 32.500 -0.002 0.000 0.722 193 K HN 0.169 nan 8.250 nan 0.000 0.446 194 Q N -0.800 118.935 119.800 -0.110 0.000 2.226 194 Q HA 0.057 4.397 4.340 0.000 0.000 0.199 194 Q C 0.367 176.231 176.000 -0.226 0.000 0.945 194 Q CA 0.274 55.941 55.803 -0.227 0.000 0.861 194 Q CB 0.168 28.678 28.738 -0.380 0.000 0.953 194 Q HN 0.045 nan 8.270 nan 0.000 0.490 198 L N -0.348 120.875 121.223 0.001 0.000 2.271 198 L HA 0.743 5.083 4.340 0.000 0.000 0.265 198 L C 0.197 177.070 176.870 0.005 0.000 1.013 198 L CA -0.680 54.160 54.840 0.001 0.000 0.820 198 L CB 1.946 44.008 42.059 0.004 0.000 1.352 198 L HN 0.053 nan 8.230 nan 0.000 0.443 199 T N -1.485 113.076 114.554 0.013 0.000 2.901 199 T HA 0.218 4.568 4.350 0.000 0.000 0.293 199 T C 0.562 175.281 174.700 0.032 0.000 1.084 199 T CA -0.599 61.512 62.100 0.018 0.000 1.008 199 T CB 1.600 70.480 68.868 0.019 0.000 1.170 199 T HN 0.415 nan 8.240 nan 0.000 0.509 200 N N 0.660 119.378 118.700 0.030 0.000 2.348 200 N HA -0.090 4.650 4.740 0.000 0.000 0.185 200 N C 1.504 177.046 175.510 0.052 0.000 1.019 200 N CA 1.140 54.212 53.050 0.037 0.000 0.880 200 N CB -0.022 38.481 38.487 0.026 0.000 0.965 200 N HN 0.565 nan 8.380 nan 0.000 0.437 201 Q N -0.211 119.621 119.800 0.054 0.000 2.425 201 Q HA 0.066 4.406 4.340 0.000 0.000 0.204 201 Q C -0.114 175.961 176.000 0.124 0.000 0.933 201 Q CA 0.279 56.126 55.803 0.073 0.000 0.939 201 Q CB 0.415 29.187 28.738 0.056 0.000 1.044 201 Q HN 0.290 nan 8.270 nan 0.000 0.513 202 D N -0.041 120.426 120.400 0.110 0.000 2.478 202 D HA 0.405 5.045 4.640 0.000 0.000 0.269 202 D C -0.234 176.210 176.300 0.240 0.000 1.232 202 D CA -0.046 54.028 54.000 0.123 0.000 1.059 202 D CB 0.774 41.581 40.800 0.012 0.000 1.104 202 D HN -0.043 nan 8.370 nan 0.000 0.566 203 F N -2.080 117.873 119.950 0.004 0.000 2.741 203 F HA 0.583 5.110 4.527 0.000 0.000 0.311 203 F C -2.071 173.721 175.800 -0.012 0.000 1.149 203 F CA -0.991 57.004 58.000 -0.007 0.000 0.930 203 F CB 0.690 39.680 39.000 -0.017 0.000 1.312 203 F HN 0.141 nan 8.300 nan 0.000 0.450 207 V N 4.014 124.041 119.914 0.188 0.000 2.328 207 V HA 0.342 4.463 4.120 0.000 0.000 0.278 207 V C 0.073 176.288 176.094 0.201 0.000 1.021 207 V CA -0.411 62.014 62.300 0.209 0.000 0.838 207 V CB 1.257 33.300 31.823 0.367 0.000 0.999 207 V HN 0.690 nan 8.190 nan 0.000 0.447 208 E N 4.158 124.448 120.200 0.151 0.000 2.204 208 E HA 0.570 4.920 4.350 0.000 0.000 0.276 208 E C -0.792 175.906 176.600 0.164 0.000 0.974 208 E CA -0.579 55.921 56.400 0.166 0.000 0.815 208 E CB 1.680 31.464 29.700 0.140 0.000 1.119 208 E HN 0.735 nan 8.360 nan 0.000 0.393 209 Q N 3.017 122.905 119.800 0.148 0.000 2.289 209 Q HA 0.391 4.731 4.340 0.000 0.000 0.270 209 Q C -1.994 174.097 176.000 0.151 0.000 1.038 209 Q CA -0.774 55.114 55.803 0.142 0.000 0.812 209 Q CB 2.078 30.887 28.738 0.118 0.000 1.300 209 Q HN 0.382 nan 8.270 nan 0.000 0.427 210 V N 2.644 122.633 119.914 0.126 0.000 2.334 210 V HA 0.729 4.849 4.120 0.000 0.000 0.281 210 V C -0.310 175.664 176.094 -0.199 0.000 1.016 210 V CA -0.519 61.769 62.300 -0.021 0.000 0.832 210 V CB 1.021 32.827 31.823 -0.030 0.000 0.999 210 V HN 0.810 nan 8.190 nan 0.000 0.439 211 A N 5.045 127.626 122.820 -0.398 0.000 2.305 211 A HA 0.871 5.191 4.320 0.000 0.000 0.322 211 A C -1.182 176.071 177.584 -0.552 0.000 1.187 211 A CA -0.366 51.441 52.037 -0.385 0.000 0.825 211 A CB 0.639 19.392 19.000 -0.412 0.000 1.164 211 A HN 0.699 nan 8.150 nan 0.000 0.498 212 Y N 0.711 121.090 120.300 0.132 0.000 2.567 212 Y HA 0.619 5.169 4.550 0.000 0.000 0.333 212 Y C 0.291 176.466 175.900 0.458 0.000 1.106 212 Y CA -0.657 57.606 58.100 0.272 0.000 1.157 212 Y CB 1.390 39.947 38.460 0.160 0.000 1.277 212 Y HN 0.546 nan 8.280 nan 0.000 0.490 213 L N 0.206 121.741 121.223 0.520 0.000 2.400 213 L HA 0.350 4.690 4.340 0.000 0.000 0.264 213 L C 1.235 178.223 176.870 0.196 0.000 1.061 213 L CA -0.539 54.457 54.840 0.260 0.000 0.799 213 L CB 0.979 43.105 42.059 0.113 0.000 1.240 213 L HN 0.734 nan 8.230 nan 0.000 0.461 214 T N -0.841 113.780 114.554 0.112 0.000 2.685 214 T HA -0.204 4.146 4.350 0.000 0.000 0.268 214 T C 1.086 175.829 174.700 0.073 0.000 1.034 214 T CA 1.903 64.050 62.100 0.079 0.000 1.149 214 T CB -0.324 68.572 68.868 0.045 0.000 0.860 214 T HN 0.640 nan 8.240 nan 0.000 0.449 215 D N 0.632 121.075 120.400 0.072 0.000 2.239 215 D HA -0.013 4.627 4.640 0.000 0.000 0.202 215 D C 1.860 178.210 176.300 0.084 0.000 0.993 215 D CA 1.434 55.475 54.000 0.068 0.000 0.874 215 D CB -0.708 40.134 40.800 0.070 0.000 0.922 215 D HN 0.612 nan 8.370 nan 0.000 0.464 216 G N -0.130 108.743 108.800 0.122 0.000 2.213 216 G HA2 -0.318 3.642 3.960 0.000 0.000 0.236 216 G HA3 -0.318 3.642 3.960 0.000 0.000 0.236 216 G C 0.281 175.318 174.900 0.227 0.000 0.991 216 G CA -0.095 45.084 45.100 0.132 0.000 0.629 216 G HN 0.358 nan 8.290 nan 0.000 0.517 217 R N 1.101 121.730 120.500 0.215 0.000 2.491 217 R HA 0.435 4.775 4.340 0.000 0.000 0.283 217 R C 0.519 177.009 176.300 0.317 0.000 1.072 217 R CA 0.635 56.872 56.100 0.228 0.000 1.048 217 R CB 0.681 31.082 30.300 0.167 0.000 0.983 217 R HN 0.237 nan 8.270 nan 0.000 0.450 218 T N 2.473 117.172 114.554 0.242 0.000 2.780 218 T HA 0.231 4.581 4.350 0.000 0.000 0.294 218 T C 0.516 175.266 174.700 0.084 0.000 0.949 218 T CA -0.578 61.534 62.100 0.020 0.000 1.074 218 T CB 0.315 69.070 68.868 -0.188 0.000 0.910 218 T HN 0.586 nan 8.240 nan 0.000 0.501 219 F N 2.429 122.351 119.950 -0.047 0.000 2.789 219 F HA 0.563 5.090 4.527 0.000 0.000 0.320 219 F C 0.155 175.980 175.800 0.040 0.000 1.079 219 F CA -0.727 57.283 58.000 0.017 0.000 1.205 219 F CB 0.445 39.454 39.000 0.016 0.000 1.046 219 F HN 0.606 nan 8.300 nan 0.000 0.586 220 E N 0.468 120.225 120.200 -0.738 0.000 2.290 220 E HA 0.276 4.626 4.350 0.000 0.000 0.274 220 E C -2.214 174.297 176.600 -0.148 0.000 0.889 220 E CA -0.882 55.269 56.400 -0.414 0.000 0.760 220 E CB 2.068 31.383 29.700 -0.642 0.000 1.206 220 E HN 0.194 nan 8.360 nan 0.000 0.419 221 Y N 3.438 123.723 120.300 -0.025 0.000 2.350 221 Y HA 0.596 5.146 4.550 0.000 0.000 0.338 221 Y C -1.330 174.727 175.900 0.261 0.000 0.961 221 Y CA -0.535 57.608 58.100 0.071 0.000 1.100 221 Y CB 1.630 40.133 38.460 0.072 0.000 1.179 221 Y HN 0.565 nan 8.280 nan 0.000 0.454 222 S N 5.386 120.852 115.700 -0.391 0.000 2.537 222 S HA 0.731 5.201 4.470 0.000 0.000 0.271 222 S C -1.980 172.507 174.600 -0.187 0.000 1.148 222 S CA -0.766 57.276 58.200 -0.265 0.000 0.868 222 S CB 1.267 64.411 63.200 -0.093 0.000 1.115 222 S HN 0.916 nan 8.310 nan 0.000 0.461 223 Y N -0.471 119.743 120.300 -0.143 0.000 2.504 223 Y HA 0.908 5.458 4.550 0.000 0.000 0.344 223 Y C -0.689 175.226 175.900 0.024 0.000 1.023 223 Y CA -1.253 56.802 58.100 -0.074 0.000 1.020 223 Y CB 1.231 39.616 38.460 -0.125 0.000 1.282 223 Y HN 1.011 nan 8.280 nan 0.000 0.454 224 A N 2.449 125.367 122.820 0.163 0.000 2.318 224 A HA 0.598 4.918 4.320 0.000 0.000 0.317 224 A C -1.426 176.179 177.584 0.035 0.000 1.159 224 A CA -0.736 51.328 52.037 0.045 0.000 0.799 224 A CB 0.501 19.498 19.000 -0.006 0.000 1.194 224 A HN 0.716 nan 8.150 nan 0.000 0.479 225 D N 2.451 122.850 120.400 -0.002 0.000 2.329 225 D HA 0.319 4.959 4.640 0.000 0.000 0.232 225 D C -0.308 175.912 176.300 -0.132 0.000 1.088 225 D CA 0.334 54.338 54.000 0.007 0.000 0.835 225 D CB 0.557 41.422 40.800 0.109 0.000 1.078 225 D HN 0.544 nan 8.370 nan 0.000 0.495 226 H N 1.328 120.380 119.070 -0.031 0.000 2.499 226 H HA 0.324 4.880 4.556 0.000 0.000 0.340 226 H C 0.487 175.770 175.328 -0.075 0.000 1.148 226 H CA -0.778 55.267 56.048 -0.005 0.000 1.215 226 H CB 1.912 31.725 29.762 0.085 0.000 1.529 226 H HN 0.161 nan 8.280 nan 0.000 0.510 227 L N 3.790 125.071 121.223 0.096 0.000 2.499 227 L HA -0.001 4.340 4.340 0.000 0.000 0.273 227 L C -1.161 175.712 176.870 0.005 0.000 1.195 227 L CA -1.350 53.486 54.840 -0.006 0.000 0.882 227 L CB 0.413 42.484 42.059 0.020 0.000 1.133 227 L HN 0.482 nan 8.230 nan 0.000 0.483 228 P HA -0.068 nan 4.420 nan 0.000 0.225 228 P C 0.840 178.185 177.300 0.074 0.000 1.156 228 P CA 0.731 63.794 63.100 -0.061 0.000 0.787 228 P CB 0.329 31.840 31.700 -0.316 0.000 0.802 229 E N -0.241 119.974 120.200 0.025 0.000 2.204 229 E HA -0.087 4.263 4.350 0.000 0.000 0.194 229 E C 1.327 177.979 176.600 0.086 0.000 0.989 229 E CA 1.722 58.155 56.400 0.054 0.000 0.824 229 E CB -0.996 28.718 29.700 0.024 0.000 0.756 229 E HN 0.374 nan 8.360 nan 0.000 0.477 230 T N -2.040 112.584 114.554 0.116 0.000 3.129 230 T HA 0.204 4.554 4.350 0.000 0.000 0.267 230 T C -0.066 174.727 174.700 0.155 0.000 1.018 230 T CA -0.526 61.644 62.100 0.116 0.000 0.903 230 T CB -0.298 68.636 68.868 0.110 0.000 1.067 230 T HN -0.003 nan 8.240 nan 0.000 0.549 231 F N 3.355 123.320 119.950 0.025 0.000 2.411 231 F HA 0.470 4.997 4.527 0.000 0.000 0.355 231 F C -0.172 175.637 175.800 0.015 0.000 1.117 231 F CA -1.080 56.918 58.000 -0.003 0.000 1.139 231 F CB 0.656 39.658 39.000 0.004 0.000 1.120 231 F HN 0.059 nan 8.300 nan 0.000 0.493 232 E N 6.913 126.706 120.200 -0.678 0.000 2.176 232 E HA 0.246 4.596 4.350 0.000 0.000 0.267 232 E C -1.668 174.484 176.600 -0.748 0.000 0.893 232 E CA -0.712 55.366 56.400 -0.537 0.000 0.761 232 E CB 2.427 31.961 29.700 -0.277 0.000 1.133 232 E HN 0.595 nan 8.360 nan 0.000 0.409 233 F N 2.748 122.320 119.950 -0.629 0.000 2.824 233 F HA 0.232 4.759 4.527 0.000 0.000 0.375 233 F C -0.375 175.327 175.800 -0.163 0.000 1.190 233 F CA -0.357 57.408 58.000 -0.391 0.000 1.180 233 F CB 0.744 39.581 39.000 -0.271 0.000 1.477 233 F HN 0.305 nan 8.300 nan 0.000 0.542 234 E N 2.296 122.270 120.200 -0.377 0.000 2.277 234 E HA 0.440 4.790 4.350 0.000 0.000 0.274 234 E C -0.629 175.756 176.600 -0.358 0.000 1.022 234 E CA -0.588 55.666 56.400 -0.244 0.000 0.853 234 E CB 2.065 31.658 29.700 -0.179 0.000 1.086 234 E HN 0.420 nan 8.360 nan 0.000 0.397 235 T N 0.748 115.204 114.554 -0.164 0.000 3.032 235 T HA 0.339 4.690 4.350 0.000 0.000 0.312 235 T C -1.431 173.242 174.700 -0.046 0.000 1.078 235 T CA -0.644 61.381 62.100 -0.125 0.000 1.028 235 T CB 1.060 69.893 68.868 -0.058 0.000 1.091 235 T HN 0.121 nan 8.240 nan 0.000 0.457 236 V N 6.434 126.321 119.914 -0.045 0.000 2.398 236 V HA 0.592 4.712 4.120 0.000 0.000 0.286 236 V C 0.046 176.136 176.094 -0.007 0.000 1.026 236 V CA -0.672 61.614 62.300 -0.024 0.000 0.868 236 V CB 1.228 33.032 31.823 -0.032 0.000 0.982 236 V HN 0.805 nan 8.190 nan 0.000 0.443 237 I N 3.746 124.318 120.570 0.003 0.000 2.648 237 I HA 0.709 4.879 4.170 0.000 0.000 0.304 237 I C 0.283 176.404 176.117 0.007 0.000 1.009 237 I CA -0.065 61.241 61.300 0.010 0.000 1.114 237 I CB 2.415 40.426 38.000 0.018 0.000 1.293 237 I HN 0.642 nan 8.210 nan 0.000 0.449 238 T N 0.000 114.559 114.554 0.008 0.000 3.816 238 T HA 0.000 4.350 4.350 0.000 0.000 0.228 238 T CA 0.000 62.104 62.100 0.007 0.000 1.349 238 T CB 0.000 68.870 68.868 0.004 0.000 0.612 238 T HN 0.000 nan 8.240 nan 0.000 0.658