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 1vq7_1_Y DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EV 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 95 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.712 174.700 0.019 0.000 1.109 95 T CA 0.000 62.108 62.100 0.014 0.000 1.349 95 T CB 0.000 68.875 68.868 0.011 0.000 0.612 96 E N 1.428 121.642 120.200 0.023 0.000 2.359 96 E HA 0.723 5.073 4.350 0.000 0.000 0.266 96 E C -1.112 175.516 176.600 0.047 0.000 0.920 96 E CA -1.065 55.355 56.400 0.033 0.000 0.788 96 E CB 1.600 31.319 29.700 0.031 0.000 1.279 96 E HN 0.156 nan 8.360 nan 0.000 0.438 97 L N 1.836 123.103 121.223 0.073 0.000 2.331 97 L HA 0.257 4.597 4.340 0.000 0.000 0.278 97 L C -0.100 176.844 176.870 0.123 0.000 1.106 97 L CA -0.376 54.538 54.840 0.123 0.000 0.824 97 L CB 0.813 42.985 42.059 0.188 0.000 1.142 97 L HN 0.480 nan 8.230 nan 0.000 0.443 98 Q N 2.567 122.398 119.800 0.053 0.000 2.359 98 Q HA 0.559 4.899 4.340 0.000 0.000 0.274 98 Q C -0.860 174.965 176.000 -0.293 0.000 1.074 98 Q CA -0.683 55.081 55.803 -0.066 0.000 0.810 98 Q CB 2.572 31.278 28.738 -0.054 0.000 1.342 98 Q HN 0.690 nan 8.270 nan 0.000 0.427 99 A N 2.505 124.997 122.820 -0.547 0.000 2.331 99 A HA 0.540 4.860 4.320 0.000 0.000 0.283 99 A C 0.080 177.439 177.584 -0.375 0.000 1.142 99 A CA -0.430 51.105 52.037 -0.838 0.000 0.812 99 A CB 0.458 18.812 19.000 -1.076 0.000 1.074 99 A HN 0.622 nan 8.150 nan 0.000 0.497 100 R N 1.017 121.347 120.500 -0.283 0.000 2.738 100 R HA 0.467 4.807 4.340 0.000 0.000 0.268 100 R C 0.931 177.147 176.300 -0.140 0.000 1.062 100 R CA 1.044 57.049 56.100 -0.158 0.000 1.158 100 R CB 0.277 30.511 30.300 -0.110 0.000 1.046 100 R HN 1.610 nan 8.270 nan 0.000 0.493 101 G N 0.431 109.171 108.800 -0.099 0.000 2.796 101 G HA2 -0.250 3.710 3.960 0.000 0.000 0.571 101 G HA3 -0.250 3.710 3.960 0.000 0.000 0.571 101 G C -0.297 174.558 174.900 -0.076 0.000 1.370 101 G CA -0.853 44.196 45.100 -0.085 0.000 0.856 101 G HN 0.502 nan 8.290 nan 0.000 0.538 102 L N 1.320 122.504 121.223 -0.065 0.000 2.416 102 L HA 0.182 4.523 4.340 0.000 0.000 0.243 102 L C 2.145 178.993 176.870 -0.037 0.000 1.373 102 L CA 0.239 55.053 54.840 -0.043 0.000 1.227 102 L CB -0.754 41.284 42.059 -0.034 0.000 1.428 102 L HN 0.685 nan 8.230 nan 0.000 0.425 103 T N -0.555 113.973 114.554 -0.042 0.000 2.849 103 T HA -0.111 4.239 4.350 0.000 0.000 0.270 103 T C 1.538 176.248 174.700 0.017 0.000 1.066 103 T CA 1.272 63.357 62.100 -0.025 0.000 1.130 103 T CB -0.011 68.833 68.868 -0.041 0.000 0.864 103 T HN 0.438 nan 8.240 nan 0.000 0.481 104 E N 0.723 120.936 120.200 0.022 0.000 2.474 104 E HA 0.156 4.506 4.350 0.000 0.000 0.195 104 E C 0.645 177.285 176.600 0.068 0.000 1.039 104 E CA -0.009 56.415 56.400 0.041 0.000 0.881 104 E CB 0.097 29.812 29.700 0.024 0.000 0.970 104 E HN 0.452 nan 8.360 nan 0.000 0.486 105 K N 1.395 121.850 120.400 0.091 0.000 2.436 105 K HA 0.064 4.384 4.320 0.000 0.000 0.275 105 K C -0.466 176.292 176.600 0.264 0.000 0.999 105 K CA 0.600 56.981 56.287 0.157 0.000 0.980 105 K CB 0.497 33.096 32.500 0.164 0.000 0.919 105 K HN -0.195 nan 8.250 nan 0.000 0.484 106 T N 6.172 120.803 114.554 0.129 0.000 2.841 106 T HA 0.380 4.730 4.350 0.000 0.000 0.283 106 T C -2.458 172.026 174.700 -0.361 0.000 1.000 106 T CA -1.322 60.706 62.100 -0.120 0.000 0.977 106 T CB 1.732 70.539 68.868 -0.102 0.000 0.979 106 T HN 0.568 nan 8.240 nan 0.000 0.446 107 P HA 0.239 nan 4.420 nan 0.000 0.273 107 P C -1.273 175.832 177.300 -0.325 0.000 1.250 107 P CA -0.402 62.213 63.100 -0.808 0.000 0.793 107 P CB 0.613 31.620 31.700 -1.154 0.000 1.011 108 D N 0.654 120.951 120.400 -0.172 0.000 2.381 108 D HA 0.409 5.049 4.640 0.000 0.000 0.235 108 D C -0.488 175.761 176.300 -0.086 0.000 1.068 108 D CA -0.430 53.511 54.000 -0.099 0.000 0.832 108 D CB 0.816 41.589 40.800 -0.046 0.000 1.101 108 D HN 0.219 nan 8.370 nan 0.000 0.515 109 L N 1.239 122.412 121.223 -0.084 0.000 2.342 109 L HA 0.412 4.752 4.340 0.000 0.000 0.271 109 L C 1.002 177.847 176.870 -0.042 0.000 1.008 109 L CA -1.088 53.715 54.840 -0.063 0.000 0.818 109 L CB 1.934 43.949 42.059 -0.073 0.000 1.296 109 L HN 0.474 nan 8.230 nan 0.000 0.427 110 S N -0.520 115.163 115.700 -0.029 0.000 2.596 110 S HA 0.044 4.514 4.470 0.000 0.000 0.260 110 S C 0.580 175.166 174.600 -0.023 0.000 1.336 110 S CA -0.528 57.660 58.200 -0.021 0.000 0.993 110 S CB 0.748 63.939 63.200 -0.014 0.000 0.923 110 S HN 0.653 nan 8.310 nan 0.000 0.567 111 D N 0.537 120.926 120.400 -0.019 0.000 2.144 111 D HA -0.119 4.521 4.640 0.000 0.000 0.199 111 D C 1.745 178.035 176.300 -0.016 0.000 0.984 111 D CA 1.468 55.457 54.000 -0.018 0.000 0.834 111 D CB -0.215 40.577 40.800 -0.015 0.000 0.955 111 D HN 0.722 nan 8.370 nan 0.000 0.465 112 E N 1.406 121.599 120.200 -0.013 0.000 2.051 112 E HA -0.162 4.188 4.350 0.000 0.000 0.192 112 E C 1.460 178.054 176.600 -0.010 0.000 0.991 112 E CA 1.282 57.676 56.400 -0.010 0.000 0.799 112 E CB -0.185 29.510 29.700 -0.007 0.000 0.748 112 E HN 0.064 nan 8.360 nan 0.000 0.449 113 D N -0.320 120.073 120.400 -0.012 0.000 2.123 113 D HA -0.115 4.525 4.640 0.000 0.000 0.196 113 D C 1.700 177.990 176.300 -0.017 0.000 0.992 113 D CA 1.711 55.703 54.000 -0.012 0.000 0.833 113 D CB -0.483 40.308 40.800 -0.015 0.000 0.954 113 D HN 0.311 nan 8.370 nan 0.000 0.455 114 A N 0.321 123.126 122.820 -0.025 0.000 2.015 114 A HA -0.155 4.165 4.320 0.000 0.000 0.219 114 A C 2.124 179.695 177.584 -0.021 0.000 1.163 114 A CA 1.192 53.211 52.037 -0.032 0.000 0.646 114 A CB -0.346 18.630 19.000 -0.039 0.000 0.806 114 A HN 0.096 nan 8.150 nan 0.000 0.448 115 R N -0.252 120.240 120.500 -0.014 0.000 2.057 115 R HA 0.021 4.361 4.340 0.000 0.000 0.229 115 R C 1.958 178.258 176.300 -0.000 0.000 1.136 115 R CA 1.267 57.362 56.100 -0.008 0.000 0.952 115 R CB -0.387 29.909 30.300 -0.007 0.000 0.848 115 R HN 0.504 nan 8.270 nan 0.000 0.430 116 L N 1.017 122.240 121.223 -0.000 0.000 2.079 116 L HA -0.218 4.122 4.340 0.000 0.000 0.210 116 L C 2.613 179.491 176.870 0.014 0.000 1.081 116 L CA 0.994 55.837 54.840 0.006 0.000 0.752 116 L CB -0.468 41.593 42.059 0.004 0.000 0.896 116 L HN 0.300 nan 8.230 nan 0.000 0.433 117 L N -0.618 120.610 121.223 0.008 0.000 2.056 117 L HA -0.176 4.164 4.340 0.000 0.000 0.207 117 L C 2.486 179.373 176.870 0.029 0.000 1.078 117 L CA 1.635 56.483 54.840 0.014 0.000 0.749 117 L CB -0.325 41.731 42.059 -0.006 0.000 0.901 117 L HN 0.112 nan 8.230 nan 0.000 0.433 118 T N -0.999 113.564 114.554 0.014 0.000 2.867 118 T HA -0.224 4.126 4.350 0.000 0.000 0.268 118 T C 1.702 176.445 174.700 0.071 0.000 1.057 118 T CA 1.504 63.620 62.100 0.027 0.000 1.136 118 T CB -0.064 68.805 68.868 0.002 0.000 0.874 118 T HN 0.459 nan 8.240 nan 0.000 0.466 119 Q N 0.842 120.669 119.800 0.045 0.000 1.990 119 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 119 Q C 2.539 178.568 176.000 0.048 0.000 0.980 119 Q CA 1.168 56.994 55.803 0.038 0.000 0.832 119 Q CB -0.079 28.671 28.738 0.019 0.000 0.897 119 Q HN 0.341 nan 8.270 nan 0.000 0.427 120 R N -0.335 120.195 120.500 0.051 0.000 2.113 120 R HA -0.258 4.082 4.340 0.000 0.000 0.244 120 R C 2.479 178.815 176.300 0.059 0.000 1.142 120 R CA 2.010 58.139 56.100 0.049 0.000 0.953 120 R CB -0.573 29.758 30.300 0.051 0.000 0.860 120 R HN 0.515 nan 8.270 nan 0.000 0.438 121 H N 0.215 119.281 119.070 -0.006 0.000 2.387 121 H HA -0.119 4.437 4.556 0.000 0.000 0.299 121 H C 2.125 177.448 175.328 -0.009 0.000 1.090 121 H CA 1.859 57.901 56.048 -0.010 0.000 1.332 121 H CB 0.015 29.770 29.762 -0.012 0.000 1.386 121 H HN 0.213 nan 8.280 nan 0.000 0.516 122 R N 0.425 120.946 120.500 0.034 0.000 2.062 122 R HA -0.066 4.274 4.340 0.000 0.000 0.229 122 R C 2.406 178.668 176.300 -0.062 0.000 1.128 122 R CA 1.330 57.417 56.100 -0.020 0.000 0.960 122 R CB -0.130 30.195 30.300 0.042 0.000 0.855 122 R HN 0.183 nan 8.270 nan 0.000 0.432 123 V N 0.658 120.553 119.914 -0.031 0.000 2.358 123 V HA -0.030 4.090 4.120 0.000 0.000 0.246 123 V C 1.651 177.721 176.094 -0.039 0.000 1.047 123 V CA 1.390 63.672 62.300 -0.030 0.000 1.035 123 V CB -1.136 30.679 31.823 -0.014 0.000 0.658 123 V HN 0.797 nan 8.190 nan 0.000 0.452 124 G N 1.195 109.968 108.800 -0.044 0.000 2.578 124 G HA2 -0.289 3.671 3.960 0.000 0.000 0.275 124 G HA3 -0.289 3.671 3.960 0.000 0.000 0.275 124 G C -0.155 174.746 174.900 0.001 0.000 1.271 124 G CA 0.600 45.673 45.100 -0.046 0.000 0.941 124 G HN 0.912 nan 8.290 nan 0.000 0.564 125 K N -1.081 119.305 120.400 -0.023 0.000 2.607 125 K HA 0.648 4.968 4.320 0.000 0.000 0.287 125 K C -3.068 173.415 176.600 -0.194 0.000 0.996 125 K CA -1.296 54.981 56.287 -0.018 0.000 0.876 125 K CB 1.566 34.112 32.500 0.077 0.000 1.496 125 K HN 0.664 nan 8.250 nan 0.000 0.415 126 P HA 0.105 nan 4.420 nan 0.000 0.274 126 P C -0.058 176.856 177.300 -0.643 0.000 1.237 126 P CA -0.291 62.439 63.100 -0.617 0.000 0.793 126 P CB 0.902 32.063 31.700 -0.898 0.000 0.977 127 Q N 0.030 119.604 119.800 -0.376 0.000 2.181 127 Q HA -0.096 4.244 4.340 0.000 0.000 0.205 127 Q C 0.103 176.039 176.000 -0.106 0.000 0.980 127 Q CA 0.770 56.459 55.803 -0.190 0.000 0.862 127 Q CB -0.517 28.164 28.738 -0.094 0.000 0.905 127 Q HN 0.472 nan 8.270 nan 0.000 0.429 128 F N 0.665 120.520 119.950 -0.158 0.000 3.067 128 F HA -0.231 4.296 4.527 0.000 0.000 0.279 128 F C -0.137 175.697 175.800 0.057 0.000 0.945 128 F CA -0.538 57.310 58.000 -0.253 0.000 0.948 128 F CB -1.318 37.392 39.000 -0.482 0.000 0.898 128 F HN 0.160 nan 8.300 nan 0.000 0.746 129 N N 1.020 119.898 118.700 0.296 0.000 2.515 129 N HA 0.273 5.013 4.740 0.000 0.000 0.279 129 N C 0.335 176.129 175.510 0.472 0.000 1.164 129 N CA -0.638 52.562 53.050 0.251 0.000 0.982 129 N CB 0.831 39.274 38.487 -0.073 0.000 1.170 129 N HN 0.303 nan 8.380 nan 0.000 0.474 130 R N 1.019 121.690 120.500 0.285 0.000 2.698 130 R HA -0.066 4.274 4.340 0.000 0.000 0.266 130 R C 0.354 176.768 176.300 0.189 0.000 1.026 130 R CA -0.191 55.959 56.100 0.083 0.000 1.102 130 R CB 0.437 30.713 30.300 -0.040 0.000 0.978 130 R HN 0.579 nan 8.270 nan 0.000 0.436 131 Q N 3.547 123.360 119.800 0.021 0.000 2.286 131 Q HA -0.132 4.208 4.340 0.000 0.000 0.290 131 Q C -0.761 175.274 176.000 0.059 0.000 1.049 131 Q CA 0.329 56.181 55.803 0.081 0.000 0.923 131 Q CB 0.591 29.327 28.738 -0.003 0.000 1.183 131 Q HN 0.733 nan 8.270 nan 0.000 0.383 132 D N 1.164 121.602 120.400 0.063 0.000 3.059 132 D HA -0.256 4.384 4.640 0.000 0.000 0.220 132 D C 0.893 177.043 176.300 -0.249 0.000 1.169 132 D CA 1.494 55.372 54.000 -0.203 0.000 0.902 132 D CB -1.414 39.277 40.800 -0.183 0.000 1.116 132 D HN 0.967 nan 8.370 nan 0.000 0.417 133 H N 0.020 119.111 119.070 0.036 0.000 2.489 133 H HA -0.155 4.401 4.556 0.000 0.000 0.295 133 H C 1.716 177.067 175.328 0.039 0.000 1.082 133 H CA 1.926 57.994 56.048 0.033 0.000 1.295 133 H CB -0.597 29.213 29.762 0.081 0.000 1.380 133 H HN 0.656 nan 8.280 nan 0.000 0.548 134 H N 0.087 118.682 119.070 -0.791 0.000 2.548 134 H HA 0.236 4.792 4.556 0.000 0.000 0.268 134 H C 1.673 176.884 175.328 -0.194 0.000 0.975 134 H CA 0.214 55.983 56.048 -0.465 0.000 1.195 134 H CB 0.106 29.575 29.762 -0.487 0.000 1.397 134 H HN 0.231 nan 8.280 nan 0.000 0.572 135 K N -0.403 119.626 120.400 -0.618 0.000 2.356 135 K HA 0.113 4.434 4.320 0.000 0.000 0.195 135 K C -0.092 176.395 176.600 -0.188 0.000 1.037 135 K CA 0.245 56.303 56.287 -0.383 0.000 1.014 135 K CB 0.543 32.786 32.500 -0.429 0.000 0.815 135 K HN -0.031 nan 8.250 nan 0.000 0.507 136 K N 0.552 120.864 120.400 -0.148 0.000 2.565 136 K HA 0.194 4.514 4.320 0.000 0.000 0.249 136 K C -0.231 176.350 176.600 -0.031 0.000 0.958 136 K CA -0.232 56.010 56.287 -0.075 0.000 0.806 136 K CB 1.233 33.690 32.500 -0.072 0.000 1.194 136 K HN -0.262 nan 8.250 nan 0.000 0.434 137 K N 1.523 121.915 120.400 -0.015 0.000 2.152 137 K HA -0.190 4.130 4.320 0.000 0.000 0.206 137 K C 1.239 177.846 176.600 0.012 0.000 1.048 137 K CA 1.694 57.986 56.287 0.008 0.000 0.933 137 K CB 0.086 32.590 32.500 0.007 0.000 0.721 137 K HN 0.513 nan 8.250 nan 0.000 0.447 138 R N 0.273 120.772 120.500 -0.000 0.000 2.307 138 R HA 0.029 4.369 4.340 0.000 0.000 0.199 138 R C -0.002 176.300 176.300 0.003 0.000 1.000 138 R CA 0.331 56.431 56.100 -0.000 0.000 1.023 138 R CB 0.028 30.323 30.300 -0.008 0.000 0.908 138 R HN -0.159 nan 8.270 nan 0.000 0.473 139 V N 2.929 122.849 119.914 0.010 0.000 2.318 139 V HA 0.154 4.274 4.120 0.000 0.000 0.271 139 V C 0.368 176.501 176.094 0.066 0.000 1.030 139 V CA -0.710 61.602 62.300 0.021 0.000 0.844 139 V CB 1.007 32.834 31.823 0.006 0.000 1.015 139 V HN 0.434 nan 8.190 nan 0.000 0.460 140 S N 3.014 118.743 115.700 0.047 0.000 2.608 140 S HA 0.085 4.555 4.470 0.000 0.000 0.261 140 S C 1.317 175.951 174.600 0.056 0.000 1.314 140 S CA 0.429 58.661 58.200 0.052 0.000 0.992 140 S CB 1.243 64.457 63.200 0.023 0.000 0.935 140 S HN 0.640 nan 8.310 nan 0.000 0.564 141 T N 0.934 115.483 114.554 -0.007 0.000 2.995 141 T HA 0.018 4.368 4.350 0.000 0.000 0.269 141 T C 1.049 175.730 174.700 -0.032 0.000 1.091 141 T CA 1.064 63.078 62.100 -0.144 0.000 1.128 141 T CB -0.676 68.044 68.868 -0.246 0.000 0.891 141 T HN 0.781 nan 8.240 nan 0.000 0.492 142 S N 1.691 117.398 115.700 0.012 0.000 2.626 142 S HA -0.048 4.422 4.470 0.000 0.000 0.303 142 S C -0.105 174.550 174.600 0.092 0.000 1.256 142 S CA -0.588 57.647 58.200 0.058 0.000 1.069 142 S CB -0.186 63.036 63.200 0.035 0.000 0.807 142 S HN 0.505 nan 8.310 nan 0.000 0.500 143 W N 6.869 128.158 121.300 -0.018 0.000 2.264 143 W HA 0.195 4.855 4.660 0.000 0.000 0.331 143 W C -0.213 176.297 176.519 -0.016 0.000 1.364 143 W CA -0.273 57.064 57.345 -0.013 0.000 1.253 143 W CB 0.328 29.768 29.460 -0.033 0.000 1.215 143 W HN 0.609 nan 8.180 nan 0.000 0.561 144 R N 5.059 124.926 120.500 -1.055 0.000 2.621 144 R HA 0.154 4.494 4.340 0.000 0.000 0.284 144 R C -0.589 175.014 176.300 -1.162 0.000 0.998 144 R CA -1.138 54.491 56.100 -0.786 0.000 0.895 144 R CB 2.115 32.173 30.300 -0.404 0.000 1.195 144 R HN 0.526 nan 8.270 nan 0.000 0.450 145 K N 4.282 124.342 120.400 -0.565 0.000 2.436 145 K HA 0.097 4.417 4.320 0.000 0.000 0.282 145 K C -1.880 174.559 176.600 -0.269 0.000 1.044 145 K CA -0.944 55.181 56.287 -0.270 0.000 1.028 145 K CB 0.460 32.950 32.500 -0.017 0.000 0.919 145 K HN 0.213 nan 8.250 nan 0.000 0.474 146 P HA 0.035 nan 4.420 nan 0.000 0.271 146 P C -0.811 176.450 177.300 -0.065 0.000 1.233 146 P CA 0.081 63.095 63.100 -0.143 0.000 0.764 146 P CB 0.819 32.476 31.700 -0.072 0.000 0.825 147 R N 1.913 122.374 120.500 -0.065 0.000 2.404 147 R HA 0.171 4.511 4.340 0.000 0.000 0.237 147 R C 1.257 177.542 176.300 -0.024 0.000 0.907 147 R CA -0.220 55.858 56.100 -0.036 0.000 1.063 147 R CB 0.426 30.702 30.300 -0.040 0.000 1.134 147 R HN 0.498 nan 8.270 nan 0.000 0.529 148 G N 1.770 110.554 108.800 -0.027 0.000 2.272 148 G HA2 -0.088 3.872 3.960 0.000 0.000 0.247 148 G HA3 -0.088 3.872 3.960 0.000 0.000 0.247 148 G C 0.790 175.686 174.900 -0.007 0.000 1.272 148 G CA -0.314 44.775 45.100 -0.018 0.000 0.921 148 G HN 0.115 nan 8.290 nan 0.000 0.495 149 Q N 1.640 121.437 119.800 -0.005 0.000 2.248 149 Q HA -0.124 4.217 4.340 0.000 0.000 0.208 149 Q C 2.031 178.034 176.000 0.005 0.000 0.984 149 Q CA 1.151 56.955 55.803 0.001 0.000 0.875 149 Q CB -0.061 28.677 28.738 0.000 0.000 0.910 149 Q HN 0.720 nan 8.270 nan 0.000 0.433 150 L N -0.032 121.193 121.223 0.002 0.000 2.808 150 L HA 0.204 4.544 4.340 0.000 0.000 0.246 150 L C 0.736 177.610 176.870 0.007 0.000 1.153 150 L CA -0.417 54.426 54.840 0.005 0.000 0.956 150 L CB 0.542 42.602 42.059 0.002 0.000 1.270 150 L HN -0.128 nan 8.230 nan 0.000 0.528 151 S N 0.849 116.552 115.700 0.006 0.000 2.575 151 S HA -0.021 4.449 4.470 0.000 0.000 0.295 151 S C 1.457 176.071 174.600 0.023 0.000 1.267 151 S CA -0.261 57.945 58.200 0.009 0.000 1.074 151 S CB 0.475 63.677 63.200 0.004 0.000 0.829 151 S HN 0.160 nan 8.310 nan 0.000 0.497 152 K N 4.116 124.532 120.400 0.026 0.000 2.057 152 K HA -0.130 4.190 4.320 0.000 0.000 0.206 152 K C 2.088 178.720 176.600 0.054 0.000 1.050 152 K CA 1.448 57.757 56.287 0.037 0.000 0.935 152 K CB -0.541 31.981 32.500 0.036 0.000 0.715 152 K HN 0.830 nan 8.250 nan 0.000 0.439 153 Q N 0.921 120.760 119.800 0.064 0.000 2.079 153 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 153 Q C 2.279 178.341 176.000 0.103 0.000 0.974 153 Q CA 1.125 56.987 55.803 0.098 0.000 0.840 153 Q CB 0.060 28.870 28.738 0.119 0.000 0.898 153 Q HN 0.164 nan 8.270 nan 0.000 0.430 154 R N 0.234 120.779 120.500 0.075 0.000 2.120 154 R HA -0.104 4.236 4.340 0.000 0.000 0.234 154 R C 1.687 178.029 176.300 0.069 0.000 1.123 154 R CA 1.304 57.447 56.100 0.073 0.000 0.975 154 R CB 0.044 30.369 30.300 0.041 0.000 0.866 154 R HN 0.201 nan 8.270 nan 0.000 0.446 155 R N -0.729 119.805 120.500 0.057 0.000 2.313 155 R HA 0.066 4.406 4.340 0.000 0.000 0.199 155 R C 0.642 176.977 176.300 0.059 0.000 0.958 155 R CA 0.543 56.673 56.100 0.050 0.000 1.047 155 R CB 0.328 30.651 30.300 0.038 0.000 0.955 155 R HN 0.446 nan 8.270 nan 0.000 0.481 156 G N 1.916 110.761 108.800 0.075 0.000 2.298 156 G HA2 -0.271 3.689 3.960 0.000 0.000 0.287 156 G HA3 -0.271 3.689 3.960 0.000 0.000 0.287 156 G C -0.041 174.899 174.900 0.067 0.000 1.075 156 G CA -0.247 44.903 45.100 0.082 0.000 0.960 156 G HN 0.254 nan 8.290 nan 0.000 0.502 157 I N 0.418 121.025 120.570 0.062 0.000 2.371 157 I HA 0.179 4.349 4.170 0.000 0.000 0.290 157 I C 1.172 177.320 176.117 0.052 0.000 1.028 157 I CA -0.498 60.832 61.300 0.050 0.000 1.345 157 I CB 1.024 39.049 38.000 0.042 0.000 1.407 157 I HN 0.219 nan 8.210 nan 0.000 0.501 158 K N 5.641 126.067 120.400 0.044 0.000 2.491 158 K HA 0.043 4.363 4.320 0.000 0.000 0.279 158 K C 0.960 177.581 176.600 0.035 0.000 1.026 158 K CA 1.189 57.500 56.287 0.040 0.000 1.070 158 K CB 0.085 32.604 32.500 0.031 0.000 0.887 158 K HN 0.954 nan 8.250 nan 0.000 0.481 159 G N 3.936 112.757 108.800 0.035 0.000 2.218 159 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 159 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 159 G C 0.457 175.379 174.900 0.037 0.000 0.994 159 G CA -0.155 44.961 45.100 0.027 0.000 0.637 159 G HN 0.588 nan 8.290 nan 0.000 0.505 160 K N 1.373 121.806 120.400 0.056 0.000 2.446 160 K HA 0.475 4.795 4.320 0.000 0.000 0.203 160 K C 1.164 177.825 176.600 0.102 0.000 1.027 160 K CA 0.648 56.981 56.287 0.077 0.000 1.166 160 K CB 0.072 32.620 32.500 0.080 0.000 0.869 160 K HN 1.730 nan 8.250 nan 0.000 0.504 161 G N 1.838 110.685 108.800 0.078 0.000 2.722 161 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 161 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 161 G C -0.914 174.052 174.900 0.109 0.000 1.282 161 G CA -0.841 44.307 45.100 0.079 0.000 0.817 161 G HN 0.184 nan 8.290 nan 0.000 0.605 162 D N 0.402 120.825 120.400 0.039 0.000 2.382 162 D HA 0.420 5.060 4.640 0.000 0.000 0.240 162 D C 0.646 177.042 176.300 0.160 0.000 1.146 162 D CA 0.688 54.734 54.000 0.076 0.000 0.897 162 D CB 1.052 41.802 40.800 -0.084 0.000 1.197 162 D HN 0.338 nan 8.370 nan 0.000 0.432 163 T N 0.913 115.568 114.554 0.168 0.000 2.795 163 T HA 0.208 4.558 4.350 0.000 0.000 0.282 163 T C 0.179 174.769 174.700 -0.182 0.000 0.980 163 T CA -0.628 61.547 62.100 0.126 0.000 1.012 163 T CB 1.155 70.158 68.868 0.225 0.000 0.936 163 T HN 0.011 nan 8.240 nan 0.000 0.457 164 V N 5.265 124.770 119.914 -0.682 0.000 2.539 164 V HA 0.062 4.182 4.120 0.000 0.000 0.300 164 V C 0.558 176.450 176.094 -0.337 0.000 1.019 164 V CA 0.865 62.582 62.300 -0.972 0.000 1.160 164 V CB -0.194 30.960 31.823 -1.114 0.000 0.901 164 V HN 0.838 nan 8.190 nan 0.000 0.481 165 E N 2.464 122.557 120.200 -0.179 0.000 2.383 165 E HA 0.593 4.943 4.350 0.000 0.000 0.275 165 E C 0.639 177.300 176.600 0.101 0.000 0.918 165 E CA -0.301 56.142 56.400 0.073 0.000 0.764 165 E CB 1.972 31.828 29.700 0.260 0.000 1.252 165 E HN 0.546 nan 8.360 nan 0.000 0.449 166 A N 1.660 124.513 122.820 0.054 0.000 1.978 166 A HA -0.118 4.202 4.320 0.000 0.000 0.220 166 A C 1.912 179.533 177.584 0.062 0.000 1.170 166 A CA 1.975 54.035 52.037 0.039 0.000 0.636 166 A CB -0.949 18.061 19.000 0.018 0.000 0.810 166 A HN 0.740 nan 8.150 nan 0.000 0.448 167 G N -1.651 107.183 108.800 0.058 0.000 2.516 167 G HA2 -0.187 3.773 3.960 0.000 0.000 0.221 167 G HA3 -0.187 3.773 3.960 0.000 0.000 0.221 167 G C 1.072 175.918 174.900 -0.090 0.000 1.107 167 G CA 0.962 46.039 45.100 -0.037 0.000 0.747 167 G HN 0.490 nan 8.290 nan 0.000 0.567 168 F N 0.577 120.534 119.950 0.012 0.000 2.797 168 F HA 0.312 4.839 4.527 0.000 0.000 0.302 168 F C 1.595 177.412 175.800 0.029 0.000 1.130 168 F CA -0.358 57.675 58.000 0.054 0.000 1.387 168 F CB 0.189 39.284 39.000 0.158 0.000 1.107 168 F HN -0.175 nan 8.300 nan 0.000 0.577 169 R N 1.238 121.821 120.500 0.139 0.000 2.758 169 R HA 0.020 4.360 4.340 0.000 0.000 0.263 169 R C 0.725 177.062 176.300 0.062 0.000 1.010 169 R CA 0.218 56.365 56.100 0.077 0.000 1.114 169 R CB 0.188 30.510 30.300 0.037 0.000 0.985 169 R HN 0.200 nan 8.270 nan 0.000 0.439 170 S N 2.102 117.832 115.700 0.052 0.000 2.617 170 S HA 0.414 4.884 4.470 0.000 0.000 0.269 170 S C -2.373 172.243 174.600 0.025 0.000 1.292 170 S CA -1.423 56.801 58.200 0.040 0.000 1.010 170 S CB 1.021 64.246 63.200 0.041 0.000 0.944 170 S HN 0.280 nan 8.310 nan 0.000 0.536 171 P HA 0.165 nan 4.420 nan 0.000 0.264 171 P C 0.833 178.141 177.300 0.015 0.000 1.193 171 P CA 0.005 63.112 63.100 0.013 0.000 0.763 171 P CB 0.129 31.836 31.700 0.011 0.000 0.810 172 T N 3.098 117.659 114.554 0.012 0.000 2.620 172 T HA -0.302 4.048 4.350 0.000 0.000 0.267 172 T C 1.757 176.466 174.700 0.014 0.000 1.044 172 T CA 2.325 64.432 62.100 0.012 0.000 1.161 172 T CB -0.725 68.148 68.868 0.009 0.000 0.862 172 T HN 0.514 nan 8.240 nan 0.000 0.438 173 A N -0.047 122.780 122.820 0.011 0.000 2.139 173 A HA -0.012 4.308 4.320 0.000 0.000 0.221 173 A C 2.122 179.715 177.584 0.015 0.000 1.159 173 A CA 1.529 53.573 52.037 0.011 0.000 0.662 173 A CB -0.310 18.694 19.000 0.007 0.000 0.796 173 A HN 0.460 nan 8.150 nan 0.000 0.463 174 V N -1.835 118.090 119.914 0.018 0.000 3.485 174 V HA 0.152 4.272 4.120 0.000 0.000 0.280 174 V C 0.930 177.042 176.094 0.030 0.000 1.495 174 V CA -0.231 62.083 62.300 0.023 0.000 1.018 174 V CB -0.385 31.450 31.823 0.021 0.000 0.818 174 V HN 0.528 nan 8.190 nan 0.000 0.436 175 R N 1.585 122.102 120.500 0.028 0.000 2.485 175 R HA 0.203 4.543 4.340 0.000 0.000 0.304 175 R C 1.413 177.733 176.300 0.035 0.000 0.934 175 R CA 1.482 57.600 56.100 0.030 0.000 1.102 175 R CB -0.273 30.042 30.300 0.025 0.000 0.906 175 R HN 0.582 nan 8.270 nan 0.000 0.407 176 G N 3.228 112.051 108.800 0.038 0.000 2.241 176 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 176 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 176 G C -0.101 174.838 174.900 0.064 0.000 0.998 176 G CA 0.191 45.318 45.100 0.045 0.000 0.621 176 G HN 0.582 nan 8.290 nan 0.000 0.519 177 K N 1.192 121.632 120.400 0.067 0.000 2.355 177 K HA 0.218 4.538 4.320 0.000 0.000 0.270 177 K C 0.713 177.385 176.600 0.119 0.000 1.003 177 K CA -0.517 55.831 56.287 0.101 0.000 0.957 177 K CB 0.423 32.971 32.500 0.080 0.000 0.939 177 K HN 0.436 nan 8.250 nan 0.000 0.482 178 H N 4.396 123.515 119.070 0.081 0.000 2.836 178 H HA -0.002 4.554 4.556 0.000 0.000 0.368 178 H C -1.636 173.734 175.328 0.070 0.000 1.164 178 H CA -1.140 54.959 56.048 0.085 0.000 1.425 178 H CB 1.024 30.861 29.762 0.126 0.000 1.414 178 H HN 0.409 nan 8.280 nan 0.000 0.614 179 P HA -0.109 nan 4.420 nan 0.000 0.236 179 P C 0.989 178.325 177.300 0.059 0.000 1.172 179 P CA 1.023 64.059 63.100 -0.107 0.000 0.759 179 P CB 0.076 31.676 31.700 -0.167 0.000 0.843 180 S N -1.778 114.117 115.700 0.325 0.000 2.470 180 S HA 0.294 4.764 4.470 0.000 0.000 0.222 180 S C 1.735 176.349 174.600 0.022 0.000 1.024 180 S CA 0.867 59.201 58.200 0.223 0.000 0.931 180 S CB -0.605 62.810 63.200 0.359 0.000 0.791 180 S HN 0.279 nan 8.310 nan 0.000 0.513 181 G N 0.138 108.976 108.800 0.062 0.000 2.316 181 G HA2 -0.133 3.827 3.960 0.000 0.000 0.203 181 G HA3 -0.133 3.827 3.960 0.000 0.000 0.203 181 G C 0.004 174.884 174.900 -0.033 0.000 0.999 181 G CA -0.434 44.636 45.100 -0.051 0.000 0.649 181 G HN 0.455 nan 8.290 nan 0.000 0.489 182 F N 2.037 122.024 119.950 0.062 0.000 2.496 182 F HA 0.444 4.971 4.527 0.000 0.000 0.344 182 F C 0.986 176.814 175.800 0.046 0.000 1.155 182 F CA -0.000 58.015 58.000 0.025 0.000 1.302 182 F CB 0.585 39.565 39.000 -0.034 0.000 1.159 182 F HN -0.086 nan 8.300 nan 0.000 0.595 183 E N 2.245 122.616 120.200 0.285 0.000 2.197 183 E HA 0.167 4.517 4.350 0.000 0.000 0.281 183 E C -0.545 176.123 176.600 0.113 0.000 0.995 183 E CA -0.408 56.086 56.400 0.157 0.000 0.808 183 E CB 1.309 31.075 29.700 0.110 0.000 1.093 183 E HN 0.563 nan 8.360 nan 0.000 0.394 184 E N 0.996 121.246 120.200 0.084 0.000 2.349 184 E HA 0.348 4.698 4.350 0.000 0.000 0.265 184 E C -0.616 175.983 176.600 -0.000 0.000 1.064 184 E CA -0.534 55.883 56.400 0.027 0.000 0.886 184 E CB 1.626 31.354 29.700 0.048 0.000 1.036 184 E HN 0.081 nan 8.360 nan 0.000 0.413 185 V N 2.760 122.650 119.914 -0.040 0.000 2.524 185 V HA 0.191 4.311 4.120 0.000 0.000 0.297 185 V C -0.318 175.730 176.094 -0.077 0.000 1.035 185 V CA -0.812 61.461 62.300 -0.046 0.000 0.867 185 V CB 1.571 33.362 31.823 -0.053 0.000 1.004 185 V HN 0.536 nan 8.190 nan 0.000 0.426 186 R N 3.414 123.866 120.500 -0.080 0.000 2.351 186 R HA 0.454 4.794 4.340 0.000 0.000 0.318 186 R C -0.866 175.288 176.300 -0.244 0.000 1.055 186 R CA 0.288 56.294 56.100 -0.156 0.000 0.968 186 R CB 0.888 31.118 30.300 -0.116 0.000 0.974 186 R HN 0.520 nan 8.270 nan 0.000 0.439 187 V N 5.818 125.556 119.914 -0.293 0.000 2.495 187 V HA 0.311 4.431 4.120 0.000 0.000 0.298 187 V C -0.084 175.796 176.094 -0.357 0.000 1.031 187 V CA -0.367 61.781 62.300 -0.253 0.000 0.871 187 V CB 1.663 33.409 31.823 -0.129 0.000 0.988 187 V HN 0.955 nan 8.190 nan 0.000 0.432 188 H N 5.566 124.631 119.070 -0.009 0.000 2.885 188 H HA 0.305 4.861 4.556 0.000 0.000 0.260 188 H C 0.415 175.739 175.328 -0.007 0.000 0.985 188 H CA 0.544 56.589 56.048 -0.006 0.000 1.210 188 H CB 0.709 30.469 29.762 -0.003 0.000 1.466 188 H HN 0.825 nan 8.280 nan 0.000 0.493 189 N N -1.340 117.412 118.700 0.086 0.000 3.179 189 N HA 0.031 4.771 4.740 0.000 0.000 0.250 189 N C 0.328 175.849 175.510 0.018 0.000 1.507 189 N CA -0.490 52.588 53.050 0.047 0.000 0.883 189 N CB 1.731 40.249 38.487 0.052 0.000 1.435 189 N HN -0.284 nan 8.380 nan 0.000 0.532 190 V N 0.473 120.393 119.914 0.010 0.000 2.332 190 V HA -0.228 3.892 4.120 0.000 0.000 0.248 190 V C 1.847 177.941 176.094 0.000 0.000 1.055 190 V CA 1.933 64.232 62.300 -0.001 0.000 1.038 190 V CB -0.785 31.037 31.823 -0.002 0.000 0.651 190 V HN 0.695 nan 8.190 nan 0.000 0.450 191 D N 0.042 120.447 120.400 0.008 0.000 2.182 191 D HA -0.179 4.461 4.640 0.000 0.000 0.201 191 D C 1.825 178.130 176.300 0.009 0.000 0.986 191 D CA 1.307 55.312 54.000 0.009 0.000 0.847 191 D CB -0.194 40.614 40.800 0.014 0.000 0.942 191 D HN 0.468 nan 8.370 nan 0.000 0.467 192 D N 0.008 120.416 120.400 0.014 0.000 2.310 192 D HA -0.069 4.571 4.640 0.000 0.000 0.212 192 D C 2.128 178.421 176.300 -0.011 0.000 0.965 192 D CA 0.129 54.134 54.000 0.010 0.000 0.879 192 D CB 0.042 40.852 40.800 0.016 0.000 0.921 192 D HN 0.332 nan 8.370 nan 0.000 0.510 193 L N 0.539 121.752 121.223 -0.018 0.000 2.376 193 L HA -0.011 4.329 4.340 0.000 0.000 0.219 193 L C 1.202 178.059 176.870 -0.022 0.000 1.133 193 L CA 0.294 55.117 54.840 -0.029 0.000 0.816 193 L CB -0.174 41.866 42.059 -0.032 0.000 0.933 193 L HN -0.084 nan 8.230 nan 0.000 0.449 194 E N 0.165 120.358 120.200 -0.012 0.000 2.366 194 E HA 0.190 4.540 4.350 0.000 0.000 0.266 194 E C 1.000 177.596 176.600 -0.006 0.000 1.015 194 E CA 0.700 57.095 56.400 -0.008 0.000 0.906 194 E CB 0.421 30.120 29.700 -0.003 0.000 0.979 194 E HN 0.285 nan 8.360 nan 0.000 0.443 195 G N 2.796 111.592 108.800 -0.006 0.000 2.194 195 G HA2 -0.258 3.702 3.960 0.000 0.000 0.236 195 G HA3 -0.258 3.702 3.960 0.000 0.000 0.236 195 G C 0.130 175.027 174.900 -0.005 0.000 0.987 195 G CA 0.046 45.144 45.100 -0.003 0.000 0.635 195 G HN 0.519 nan 8.290 nan 0.000 0.520 196 V N 2.005 121.911 119.914 -0.013 0.000 2.488 196 V HA 0.420 4.540 4.120 0.000 0.000 0.277 196 V C 0.291 176.377 176.094 -0.014 0.000 1.046 196 V CA -0.018 62.271 62.300 -0.019 0.000 0.986 196 V CB 1.681 33.480 31.823 -0.040 0.000 0.989 196 V HN 0.358 nan 8.190 nan 0.000 0.475 197 D N 4.369 124.769 120.400 0.000 0.000 2.441 197 D HA 0.204 4.844 4.640 0.000 0.000 0.221 197 D C 1.343 177.659 176.300 0.026 0.000 1.156 197 D CA 0.007 54.017 54.000 0.017 0.000 0.896 197 D CB 1.261 42.081 40.800 0.033 0.000 1.028 197 D HN 0.610 nan 8.370 nan 0.000 0.509 198 G N 3.285 112.088 108.800 0.004 0.000 2.564 198 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 198 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 198 G C 1.065 176.036 174.900 0.119 0.000 1.124 198 G CA 0.269 45.367 45.100 -0.004 0.000 0.764 198 G HN 0.464 nan 8.290 nan 0.000 0.550 199 D N -0.636 119.847 120.400 0.139 0.000 2.216 199 D HA 0.004 4.644 4.640 0.000 0.000 0.208 199 D C 2.310 178.767 176.300 0.260 0.000 0.960 199 D CA 0.964 55.071 54.000 0.178 0.000 0.861 199 D CB 0.119 40.969 40.800 0.084 0.000 0.985 199 D HN 0.190 nan 8.370 nan 0.000 0.493 200 T N 0.194 114.880 114.554 0.221 0.000 3.039 200 T HA 0.075 4.425 4.350 0.000 0.000 0.250 200 T C 0.378 175.304 174.700 0.376 0.000 1.052 200 T CA 0.295 62.527 62.100 0.219 0.000 1.125 200 T CB 0.712 69.644 68.868 0.107 0.000 0.908 200 T HN 0.052 nan 8.240 nan 0.000 0.473 201 E N 0.421 120.763 120.200 0.237 0.000 2.227 201 E HA 0.712 5.062 4.350 0.000 0.000 0.268 201 E C -1.052 175.365 176.600 -0.305 0.000 0.907 201 E CA -0.833 55.617 56.400 0.082 0.000 0.786 201 E CB 2.155 31.862 29.700 0.013 0.000 1.191 201 E HN 0.239 nan 8.360 nan 0.000 0.411 202 A N 1.643 124.183 122.820 -0.466 0.000 2.356 202 A HA 0.648 4.968 4.320 0.000 0.000 0.323 202 A C -1.072 176.319 177.584 -0.322 0.000 1.119 202 A CA -0.671 50.949 52.037 -0.695 0.000 0.790 202 A CB 1.726 20.138 19.000 -0.979 0.000 1.273 202 A HN 0.382 nan 8.150 nan 0.000 0.452 203 V N 1.154 120.904 119.914 -0.273 0.000 2.667 203 V HA 0.711 4.831 4.120 0.000 0.000 0.308 203 V C -0.168 175.837 176.094 -0.147 0.000 1.048 203 V CA -0.772 61.424 62.300 -0.173 0.000 0.928 203 V CB 1.707 33.444 31.823 -0.144 0.000 1.004 203 V HN 0.931 nan 8.190 nan 0.000 0.444 204 R N 5.364 125.794 120.500 -0.117 0.000 2.388 204 R HA 0.552 4.892 4.340 0.000 0.000 0.314 204 R C -1.038 175.198 176.300 -0.107 0.000 0.959 204 R CA -0.591 55.454 56.100 -0.092 0.000 0.851 204 R CB 1.142 31.406 30.300 -0.060 0.000 1.168 204 R HN 0.735 nan 8.270 nan 0.000 0.472 205 I N 4.075 124.594 120.570 -0.085 0.000 2.471 205 I HA 0.166 4.336 4.170 0.000 0.000 0.286 205 I C 0.963 177.036 176.117 -0.073 0.000 1.079 205 I CA -0.209 61.039 61.300 -0.088 0.000 1.398 205 I CB 1.354 39.325 38.000 -0.048 0.000 1.403 205 I HN 0.695 nan 8.210 nan 0.000 0.530 206 A N 4.704 127.457 122.820 -0.111 0.000 2.547 206 A HA 0.049 4.369 4.320 0.000 0.000 0.233 206 A C 1.478 179.076 177.584 0.024 0.000 1.067 206 A CA 0.418 52.437 52.037 -0.030 0.000 0.763 206 A CB 0.156 19.207 19.000 0.084 0.000 1.007 206 A HN 0.930 nan 8.150 nan 0.000 0.506 207 S N 1.410 117.132 115.700 0.036 0.000 2.402 207 S HA -0.164 4.306 4.470 0.000 0.000 0.229 207 S C 1.545 176.169 174.600 0.040 0.000 1.021 207 S CA 1.438 59.658 58.200 0.034 0.000 0.974 207 S CB -0.320 62.899 63.200 0.031 0.000 0.800 207 S HN 0.741 nan 8.310 nan 0.000 0.484 208 K N 0.997 121.431 120.400 0.057 0.000 2.147 208 K HA 0.063 4.383 4.320 0.000 0.000 0.205 208 K C 0.188 176.816 176.600 0.047 0.000 1.049 208 K CA 0.627 56.944 56.287 0.050 0.000 0.936 208 K CB -0.526 32.007 32.500 0.055 0.000 0.722 208 K HN 0.255 nan 8.250 nan 0.000 0.446 209 V N 2.252 122.201 119.914 0.059 0.000 2.584 209 V HA -0.045 4.075 4.120 0.000 0.000 0.303 209 V C 1.082 177.194 176.094 0.030 0.000 1.035 209 V CA 0.101 62.429 62.300 0.047 0.000 1.172 209 V CB 0.332 32.182 31.823 0.046 0.000 0.896 209 V HN 0.304 nan 8.190 nan 0.000 0.486 210 G N 3.318 112.132 108.800 0.024 0.000 2.616 210 G HA2 0.428 4.388 3.960 0.000 0.000 0.268 210 G HA3 0.428 4.388 3.960 0.000 0.000 0.268 210 G C 1.072 175.981 174.900 0.016 0.000 1.213 210 G CA -0.047 45.064 45.100 0.019 0.000 0.926 210 G HN 1.008 nan 8.290 nan 0.000 0.523 211 A N 0.032 122.861 122.820 0.015 0.000 1.908 211 A HA -0.123 4.197 4.320 0.000 0.000 0.218 211 A C 2.347 179.936 177.584 0.009 0.000 1.181 211 A CA 2.011 54.056 52.037 0.013 0.000 0.627 211 A CB -0.505 18.504 19.000 0.014 0.000 0.818 211 A HN 0.693 nan 8.150 nan 0.000 0.445 212 R N -0.210 120.295 120.500 0.009 0.000 2.080 212 R HA -0.185 4.155 4.340 0.000 0.000 0.236 212 R C 2.285 178.588 176.300 0.005 0.000 1.137 212 R CA 2.105 58.208 56.100 0.006 0.000 0.943 212 R CB -0.297 30.006 30.300 0.006 0.000 0.846 212 R HN 0.521 nan 8.270 nan 0.000 0.431 213 K N -0.005 120.400 120.400 0.008 0.000 2.217 213 K HA -0.094 4.226 4.320 0.000 0.000 0.202 213 K C 2.214 178.817 176.600 0.005 0.000 1.051 213 K CA 0.910 57.201 56.287 0.008 0.000 0.952 213 K CB 0.084 32.592 32.500 0.014 0.000 0.736 213 K HN 0.137 nan 8.250 nan 0.000 0.453 214 R N 0.622 121.125 120.500 0.006 0.000 2.066 214 R HA -0.148 4.192 4.340 0.000 0.000 0.232 214 R C 2.271 178.567 176.300 -0.006 0.000 1.131 214 R CA 1.820 57.920 56.100 0.000 0.000 0.955 214 R CB -0.192 30.111 30.300 0.006 0.000 0.851 214 R HN 0.350 nan 8.270 nan 0.000 0.432 215 E N 0.710 120.908 120.200 -0.004 0.000 2.097 215 E HA -0.271 4.079 4.350 0.000 0.000 0.196 215 E C 1.946 178.539 176.600 -0.012 0.000 1.000 215 E CA 1.469 57.864 56.400 -0.008 0.000 0.804 215 E CB 0.090 29.788 29.700 -0.004 0.000 0.740 215 E HN 0.259 nan 8.360 nan 0.000 0.454 216 R N 0.061 120.556 120.500 -0.009 0.000 2.062 216 R HA -0.045 4.295 4.340 0.000 0.000 0.231 216 R C 2.632 178.923 176.300 -0.015 0.000 1.136 216 R CA 1.550 57.644 56.100 -0.010 0.000 0.948 216 R CB -0.324 29.973 30.300 -0.005 0.000 0.845 216 R HN 0.274 nan 8.270 nan 0.000 0.430 217 I N 1.036 121.597 120.570 -0.014 0.000 2.194 217 I HA -0.311 3.859 4.170 0.000 0.000 0.246 217 I C 2.123 178.222 176.117 -0.031 0.000 1.093 217 I CA 1.551 62.839 61.300 -0.021 0.000 1.355 217 I CB -0.324 37.664 38.000 -0.020 0.000 1.046 217 I HN 0.288 nan 8.210 nan 0.000 0.413 218 E N 0.676 120.857 120.200 -0.032 0.000 2.051 218 E HA -0.272 4.078 4.350 0.000 0.000 0.192 218 E C 2.081 178.656 176.600 -0.042 0.000 0.991 218 E CA 1.683 58.058 56.400 -0.041 0.000 0.799 218 E CB -0.140 29.536 29.700 -0.040 0.000 0.748 218 E HN 0.643 nan 8.360 nan 0.000 0.449 219 E N 1.018 121.198 120.200 -0.033 0.000 2.106 219 E HA -0.248 4.102 4.350 0.000 0.000 0.192 219 E C 1.964 178.547 176.600 -0.029 0.000 0.984 219 E CA 1.319 57.700 56.400 -0.031 0.000 0.806 219 E CB -0.101 29.584 29.700 -0.024 0.000 0.750 219 E HN 0.095 nan 8.360 nan 0.000 0.458 220 E N 1.132 121.316 120.200 -0.027 0.000 2.106 220 E HA -0.114 4.236 4.350 0.000 0.000 0.192 220 E C 1.964 178.545 176.600 -0.032 0.000 0.984 220 E CA 1.466 57.851 56.400 -0.025 0.000 0.806 220 E CB -0.221 29.466 29.700 -0.021 0.000 0.750 220 E HN 0.404 nan 8.360 nan 0.000 0.458 221 A N 0.743 123.539 122.820 -0.041 0.000 1.873 221 A HA -0.211 4.109 4.320 0.000 0.000 0.215 221 A C 2.164 179.715 177.584 -0.054 0.000 1.186 221 A CA 1.689 53.694 52.037 -0.053 0.000 0.616 221 A CB -0.731 18.229 19.000 -0.067 0.000 0.823 221 A HN 0.448 nan 8.150 nan 0.000 0.442 222 E N 0.023 120.191 120.200 -0.052 0.000 2.085 222 E HA -0.257 4.093 4.350 0.000 0.000 0.194 222 E C 1.018 177.596 176.600 -0.037 0.000 0.994 222 E CA 1.595 57.966 56.400 -0.048 0.000 0.801 222 E CB -0.212 29.460 29.700 -0.047 0.000 0.743 222 E HN 0.512 nan 8.360 nan 0.000 0.453 223 D N -0.108 120.273 120.400 -0.031 0.000 2.312 223 D HA -0.062 4.578 4.640 0.000 0.000 0.211 223 D C 1.245 177.532 176.300 -0.022 0.000 0.964 223 D CA 1.081 55.067 54.000 -0.023 0.000 0.877 223 D CB 0.099 40.888 40.800 -0.020 0.000 0.924 223 D HN 0.322 nan 8.370 nan 0.000 0.515 224 A N -0.236 122.568 122.820 -0.027 0.000 2.307 224 A HA 0.445 4.765 4.320 0.000 0.000 0.218 224 A C 1.643 179.212 177.584 -0.025 0.000 1.228 224 A CA 0.694 52.716 52.037 -0.024 0.000 0.857 224 A CB -0.123 18.860 19.000 -0.028 0.000 0.897 224 A HN 0.172 nan 8.150 nan 0.000 0.495 225 G N -0.481 108.303 108.800 -0.028 0.000 2.160 225 G HA2 -0.232 3.728 3.960 0.000 0.000 0.251 225 G HA3 -0.232 3.728 3.960 0.000 0.000 0.251 225 G C -0.007 174.868 174.900 -0.041 0.000 1.008 225 G CA 0.490 45.577 45.100 -0.023 0.000 0.724 225 G HN 0.514 nan 8.290 nan 0.000 0.514 226 I N 0.237 120.764 120.570 -0.071 0.000 2.354 226 I HA 0.388 4.558 4.170 0.000 0.000 0.292 226 I C 0.879 176.899 176.117 -0.160 0.000 0.989 226 I CA -1.005 60.219 61.300 -0.126 0.000 1.188 226 I CB 1.479 39.407 38.000 -0.122 0.000 1.342 226 I HN 0.175 nan 8.210 nan 0.000 0.457 227 R N 5.367 125.715 120.500 -0.253 0.000 2.539 227 R HA 0.477 4.817 4.340 0.000 0.000 0.275 227 R C -1.297 174.853 176.300 -0.250 0.000 1.077 227 R CA -0.358 55.595 56.100 -0.246 0.000 1.097 227 R CB 1.097 31.209 30.300 -0.314 0.000 1.018 227 R HN 0.458 nan 8.270 nan 0.000 0.483 228 V N 7.055 126.865 119.914 -0.173 0.000 2.347 228 V HA 0.120 4.240 4.120 0.000 0.000 0.280 228 V C 1.312 177.330 176.094 -0.126 0.000 1.021 228 V CA -0.459 61.755 62.300 -0.143 0.000 0.847 228 V CB 1.417 33.181 31.823 -0.099 0.000 0.990 228 V HN 0.879 nan 8.190 nan 0.000 0.444 229 L N 3.360 124.497 121.223 -0.144 0.000 2.083 229 L HA -0.058 4.282 4.340 0.000 0.000 0.209 229 L C 1.182 178.042 176.870 -0.018 0.000 1.083 229 L CA 1.129 55.903 54.840 -0.111 0.000 0.752 229 L CB -0.122 41.851 42.059 -0.143 0.000 0.899 229 L HN 0.880 nan 8.230 nan 0.000 0.433 230 N N 0.077 118.771 118.700 -0.011 0.000 2.976 230 N HA 0.263 5.003 4.740 0.000 0.000 0.255 230 N C -2.776 172.756 175.510 0.037 0.000 1.312 230 N CA -1.525 51.547 53.050 0.036 0.000 0.897 230 N CB 0.308 38.812 38.487 0.028 0.000 1.184 230 N HN 0.053 nan 8.380 nan 0.000 0.497 231 P HA 0.216 nan 4.420 nan 0.000 0.279 231 P C -0.354 176.990 177.300 0.072 0.000 1.252 231 P CA -0.065 63.037 63.100 0.002 0.000 0.811 231 P CB 1.124 32.766 31.700 -0.096 0.000 1.035 232 T N 1.690 116.250 114.554 0.009 0.000 2.889 232 T HA 0.257 4.607 4.350 0.000 0.000 0.291 232 T C -0.496 174.210 174.700 0.010 0.000 0.995 232 T CA 0.358 62.502 62.100 0.074 0.000 1.092 232 T CB -0.086 68.799 68.868 0.029 0.000 0.954 232 T HN 0.187 nan 8.240 nan 0.000 0.506 233 Y N 2.044 122.342 120.300 -0.003 0.000 2.417 233 Y HA 0.456 5.006 4.550 0.000 0.000 0.336 233 Y C 0.205 176.104 175.900 -0.001 0.000 0.961 233 Y CA -0.785 57.314 58.100 -0.001 0.000 1.215 233 Y CB 0.524 38.984 38.460 0.001 0.000 1.120 233 Y HN 0.311 nan 8.280 nan 0.000 0.499 234 V N 2.839 122.778 119.914 0.041 0.000 2.966 234 V HA 0.398 4.518 4.120 0.000 0.000 0.317 234 V C -0.434 175.683 176.094 0.039 0.000 1.070 234 V CA -1.307 61.014 62.300 0.034 0.000 1.008 234 V CB 1.731 33.553 31.823 -0.001 0.000 1.070 234 V HN 0.514 nan 8.190 nan 0.000 0.457 235 E N 1.528 121.748 120.200 0.033 0.000 2.229 235 E HA 0.616 4.966 4.350 0.000 0.000 0.283 235 E C -0.593 176.016 176.600 0.015 0.000 1.030 235 E CA -0.152 56.266 56.400 0.030 0.000 0.836 235 E CB 1.261 30.977 29.700 0.026 0.000 1.068 235 E HN 0.397 nan 8.360 nan 0.000 0.401 236 V N 0.000 119.922 119.914 0.014 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.303 62.300 0.005 0.000 1.235 236 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556