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 3cnv_1_C DATA FIRST_RESID 98 DATA SEQUENCE VRYRFLRLAP DEEGEGGRAE SRILECRRLR APAEIARALE LRAGETVVTI DATA SEQUENCE RRQLSXNHXP TVIDDLWLPG THFRGLTLEL LTASKAPLYG LFESEFGVSX DATA SEQUENCE VRADEKLRAV AASPEIAPLL GVEPGRPLLQ VDRISYTYGD RPXEVRRGLY DATA SEQUENCE LTDHYHYRNS LN 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 98 V HA 0.000 nan 4.120 nan 0.000 0.244 98 V C 0.000 176.028 176.094 -0.111 0.000 1.182 98 V CA 0.000 62.251 62.300 -0.082 0.000 1.235 98 V CB 0.000 31.778 31.823 -0.074 0.000 1.184 99 R N 0.555 120.933 120.500 -0.205 0.000 2.073 99 R HA 0.155 4.495 4.340 -0.000 0.000 0.234 99 R C 0.028 176.192 176.300 -0.227 0.000 1.134 99 R CA 1.938 57.839 56.100 -0.332 0.000 0.952 99 R CB -0.306 29.608 30.300 -0.644 0.000 0.850 99 R HN 0.768 nan 8.270 nan 0.000 0.433 100 Y N -1.295 118.987 120.300 -0.030 0.000 2.485 100 Y HA 0.418 4.968 4.550 -0.000 0.000 0.345 100 Y C 0.835 176.677 175.900 -0.097 0.000 0.998 100 Y CA -1.390 56.694 58.100 -0.028 0.000 1.059 100 Y CB 1.630 40.085 38.460 -0.009 0.000 1.234 100 Y HN -0.154 nan 8.280 nan 0.000 0.461 101 R N 0.596 121.105 120.500 0.015 0.000 2.087 101 R HA 0.272 4.612 4.340 -0.000 0.000 0.213 101 R C 0.229 176.239 176.300 -0.483 0.000 1.137 101 R CA 1.339 57.196 56.100 -0.405 0.000 1.022 101 R CB -0.097 29.732 30.300 -0.785 0.000 0.920 101 R HN 0.630 nan 8.270 nan 0.000 0.451 102 F N -0.804 119.127 119.950 -0.031 0.000 2.831 102 F HA 0.368 4.895 4.527 -0.000 0.000 0.334 102 F C -0.175 175.608 175.800 -0.029 0.000 1.071 102 F CA -0.938 57.040 58.000 -0.036 0.000 1.172 102 F CB 0.007 38.984 39.000 -0.039 0.000 1.054 102 F HN -0.084 nan 8.300 nan 0.000 0.572 103 L N 2.282 123.570 121.223 0.108 0.000 2.513 103 L HA 0.166 4.506 4.340 -0.000 0.000 0.272 103 L C 1.075 177.838 176.870 -0.178 0.000 1.187 103 L CA 0.524 55.308 54.840 -0.093 0.000 0.895 103 L CB 0.366 42.135 42.059 -0.484 0.000 1.147 103 L HN 0.011 nan 8.230 nan 0.000 0.483 104 R N 4.715 125.082 120.500 -0.222 0.000 2.509 104 R HA 0.299 4.639 4.340 -0.000 0.000 0.300 104 R C -0.345 175.797 176.300 -0.263 0.000 0.985 104 R CA -0.282 55.583 56.100 -0.392 0.000 1.092 104 R CB -0.314 29.346 30.300 -1.067 0.000 1.237 104 R HN 0.577 nan 8.270 nan 0.000 0.546 105 L N 1.643 122.799 121.223 -0.113 0.000 2.513 105 L HA 0.169 4.508 4.340 -0.000 0.000 0.272 105 L C 0.117 176.985 176.870 -0.003 0.000 1.187 105 L CA 0.135 54.972 54.840 -0.005 0.000 0.895 105 L CB 0.613 42.667 42.059 -0.008 0.000 1.147 105 L HN 0.054 nan 8.230 nan 0.000 0.483 106 A N 7.097 129.880 122.820 -0.062 0.000 2.515 106 A HA 0.818 5.138 4.320 -0.000 0.000 0.298 106 A C -2.653 174.759 177.584 -0.286 0.000 1.059 106 A CA -1.369 50.577 52.037 -0.152 0.000 0.698 106 A CB 2.018 20.837 19.000 -0.302 0.000 1.289 106 A HN 0.409 nan 8.150 nan 0.000 0.404 107 P HA 0.240 nan 4.420 nan 0.000 0.277 107 P C -0.456 176.735 177.300 -0.182 0.000 1.240 107 P CA 0.013 62.761 63.100 -0.586 0.000 0.798 107 P CB 1.056 32.454 31.700 -0.503 0.000 0.979 108 D N -0.062 120.262 120.400 -0.126 0.000 2.149 108 D HA -0.054 4.586 4.640 -0.000 0.000 0.201 108 D C 1.129 177.444 176.300 0.026 0.000 0.972 108 D CA 1.410 55.463 54.000 0.089 0.000 0.835 108 D CB -0.384 40.465 40.800 0.083 0.000 0.966 108 D HN 0.609 nan 8.370 nan 0.000 0.476 109 E N 0.857 121.030 120.200 -0.045 0.000 2.349 109 E HA 0.478 4.828 4.350 -0.000 0.000 0.265 109 E C 0.262 176.845 176.600 -0.030 0.000 1.064 109 E CA 0.034 56.415 56.400 -0.032 0.000 0.886 109 E CB -0.518 29.154 29.700 -0.047 0.000 1.036 109 E HN 0.320 nan 8.360 nan 0.000 0.413 110 E N -0.427 119.766 120.200 -0.011 0.000 2.568 110 E HA 0.444 4.794 4.350 -0.000 0.000 0.262 110 E C 0.946 177.539 176.600 -0.012 0.000 0.961 110 E CA 0.719 57.116 56.400 -0.005 0.000 0.945 110 E CB -0.355 29.344 29.700 -0.001 0.000 0.924 110 E HN 2.263 nan 8.360 nan 0.000 0.467 111 G N 0.839 109.637 108.800 -0.003 0.000 2.408 111 G HA2 0.181 4.141 3.960 -0.000 0.000 0.682 111 G HA3 0.181 4.141 3.960 -0.000 0.000 0.682 111 G C -0.519 174.385 174.900 0.007 0.000 1.303 111 G CA -0.241 44.858 45.100 -0.001 0.000 0.966 111 G HN 0.925 nan 8.290 nan 0.000 0.560 112 E N -0.242 119.965 120.200 0.011 0.000 2.360 112 E HA 0.493 4.843 4.350 -0.000 0.000 0.269 112 E C 1.082 177.707 176.600 0.042 0.000 1.022 112 E CA 0.870 57.285 56.400 0.024 0.000 0.887 112 E CB 0.757 30.465 29.700 0.013 0.000 0.990 112 E HN 1.154 nan 8.360 nan 0.000 0.426 113 G N 3.511 112.360 108.800 0.083 0.000 2.367 113 G HA2 0.296 4.256 3.960 -0.000 0.000 0.282 113 G HA3 0.296 4.256 3.960 -0.000 0.000 0.282 113 G C 0.492 175.479 174.900 0.144 0.000 1.140 113 G CA -0.091 45.107 45.100 0.163 0.000 1.088 113 G HN 0.633 nan 8.290 nan 0.000 0.431 114 G N 1.139 110.010 108.800 0.118 0.000 2.163 114 G HA2 0.484 4.444 3.960 -0.000 0.000 0.239 114 G HA3 0.484 4.444 3.960 -0.000 0.000 0.239 114 G C 0.698 175.643 174.900 0.075 0.000 1.148 114 G CA 0.330 45.464 45.100 0.057 0.000 0.880 114 G HN 1.120 nan 8.290 nan 0.000 0.466 115 R N 1.183 121.702 120.500 0.032 0.000 2.594 115 R HA 0.692 5.032 4.340 -0.000 0.000 0.272 115 R C 0.807 177.133 176.300 0.043 0.000 1.074 115 R CA 0.165 56.300 56.100 0.058 0.000 1.105 115 R CB 0.154 30.440 30.300 -0.023 0.000 1.008 115 R HN 1.912 nan 8.270 nan 0.000 0.472 116 A N 1.123 124.011 122.820 0.113 0.000 2.477 116 A HA 0.534 4.854 4.320 -0.000 0.000 0.246 116 A C 0.715 178.305 177.584 0.009 0.000 1.078 116 A CA 0.378 52.427 52.037 0.020 0.000 0.770 116 A CB -0.287 18.716 19.000 0.005 0.000 1.011 116 A HN 1.387 nan 8.150 nan 0.000 0.494 117 E N 1.299 121.483 120.200 -0.026 0.000 2.175 117 E HA 0.558 4.908 4.350 -0.000 0.000 0.278 117 E C -0.176 176.403 176.600 -0.034 0.000 0.969 117 E CA -0.162 56.228 56.400 -0.016 0.000 0.796 117 E CB 1.435 31.137 29.700 0.004 0.000 1.104 117 E HN 0.933 nan 8.360 nan 0.000 0.395 118 S N 1.325 117.005 115.700 -0.034 0.000 2.509 118 S HA 0.709 5.179 4.470 -0.000 0.000 0.297 118 S C -0.403 174.170 174.600 -0.045 0.000 1.118 118 S CA -0.648 57.520 58.200 -0.053 0.000 1.074 118 S CB 0.735 63.898 63.200 -0.062 0.000 1.038 118 S HN 0.588 nan 8.310 nan 0.000 0.498 119 R N 4.327 124.795 120.500 -0.053 0.000 2.514 119 R HA 0.437 4.777 4.340 -0.000 0.000 0.296 119 R C -1.213 175.053 176.300 -0.055 0.000 1.012 119 R CA -0.630 55.443 56.100 -0.044 0.000 0.897 119 R CB 0.588 30.867 30.300 -0.035 0.000 1.184 119 R HN 0.531 nan 8.270 nan 0.000 0.440 120 I N 6.193 126.733 120.570 -0.051 0.000 2.471 120 I HA 0.015 4.184 4.170 -0.000 0.000 0.286 120 I C 0.700 176.784 176.117 -0.054 0.000 1.079 120 I CA -0.057 61.207 61.300 -0.059 0.000 1.398 120 I CB 1.105 39.075 38.000 -0.050 0.000 1.403 120 I HN 0.748 nan 8.210 nan 0.000 0.530 121 L N 5.548 126.732 121.223 -0.066 0.000 2.388 121 L HA 0.269 4.609 4.340 -0.000 0.000 0.209 121 L C 0.609 177.443 176.870 -0.059 0.000 1.061 121 L CA 1.048 55.853 54.840 -0.059 0.000 0.834 121 L CB -0.056 41.965 42.059 -0.064 0.000 1.029 121 L HN 0.591 nan 8.230 nan 0.000 0.473 122 E N -2.039 118.116 120.200 -0.076 0.000 2.366 122 E HA 0.455 4.805 4.350 -0.000 0.000 0.278 122 E C -1.646 174.898 176.600 -0.094 0.000 0.923 122 E CA -0.478 55.875 56.400 -0.079 0.000 0.761 122 E CB 2.821 32.466 29.700 -0.091 0.000 1.231 122 E HN -0.071 nan 8.360 nan 0.000 0.443 123 C N 2.559 121.813 119.300 -0.078 0.000 2.817 123 C HA 0.570 5.030 4.460 -0.000 0.000 0.385 123 C C -1.437 173.516 174.990 -0.063 0.000 1.050 123 C CA -0.335 58.634 59.018 -0.081 0.000 1.245 123 C CB 0.183 27.889 27.740 -0.057 0.000 1.706 123 C HN 0.808 nan 8.230 nan 0.000 0.488 124 R N 3.470 123.926 120.500 -0.073 0.000 2.710 124 R HA 0.583 4.923 4.340 -0.000 0.000 0.270 124 R C -1.259 175.016 176.300 -0.043 0.000 1.021 124 R CA -0.864 55.208 56.100 -0.046 0.000 0.889 124 R CB 2.045 32.321 30.300 -0.040 0.000 1.243 124 R HN 0.659 nan 8.270 nan 0.000 0.464 125 R N 1.369 121.858 120.500 -0.018 0.000 2.474 125 R HA 0.606 4.946 4.340 -0.000 0.000 0.295 125 R C -0.848 175.458 176.300 0.010 0.000 0.980 125 R CA -0.609 55.487 56.100 -0.005 0.000 0.934 125 R CB 0.998 31.299 30.300 0.002 0.000 1.101 125 R HN 0.380 nan 8.270 nan 0.000 0.469 126 L N -1.762 119.478 121.223 0.028 0.000 2.600 126 L HA 0.573 4.913 4.340 -0.000 0.000 0.257 126 L C -0.615 176.283 176.870 0.047 0.000 1.048 126 L CA -1.232 53.632 54.840 0.040 0.000 0.869 126 L CB 1.152 43.244 42.059 0.056 0.000 1.482 126 L HN 0.400 nan 8.230 nan 0.000 0.408 127 R N 1.210 121.733 120.500 0.038 0.000 2.401 127 R HA 0.627 4.966 4.340 -0.000 0.000 0.299 127 R C -0.067 176.254 176.300 0.036 0.000 1.064 127 R CA 0.258 56.375 56.100 0.028 0.000 1.000 127 R CB 0.763 31.073 30.300 0.017 0.000 0.973 127 R HN 0.978 nan 8.270 nan 0.000 0.438 128 A N 7.015 129.850 122.820 0.025 0.000 2.561 128 A HA 0.159 4.479 4.320 -0.000 0.000 0.251 128 A C -1.977 175.588 177.584 -0.032 0.000 1.062 128 A CA -0.953 51.085 52.037 0.001 0.000 0.761 128 A CB -0.262 18.725 19.000 -0.021 0.000 0.986 128 A HN 0.612 nan 8.150 nan 0.000 0.510 129 P HA 0.140 nan 4.420 nan 0.000 0.268 129 P C 0.959 178.193 177.300 -0.110 0.000 1.208 129 P CA 0.611 63.659 63.100 -0.086 0.000 0.777 129 P CB 0.641 32.263 31.700 -0.130 0.000 0.875 130 A N 2.738 125.507 122.820 -0.085 0.000 1.972 130 A HA -0.206 4.113 4.320 -0.000 0.000 0.219 130 A C 1.890 179.415 177.584 -0.098 0.000 1.169 130 A CA 1.604 53.596 52.037 -0.074 0.000 0.635 130 A CB -1.010 17.958 19.000 -0.053 0.000 0.810 130 A HN 0.725 nan 8.150 nan 0.000 0.446 131 E N -0.001 120.121 120.200 -0.129 0.000 2.077 131 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 131 E C 1.757 178.237 176.600 -0.199 0.000 0.989 131 E CA 1.356 57.665 56.400 -0.152 0.000 0.800 131 E CB -0.487 29.110 29.700 -0.172 0.000 0.746 131 E HN 0.480 nan 8.360 nan 0.000 0.452 132 I N 2.188 122.588 120.570 -0.282 0.000 2.179 132 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 132 I C 2.752 178.767 176.117 -0.170 0.000 1.088 132 I CA 1.328 62.429 61.300 -0.331 0.000 1.357 132 I CB -1.512 36.164 38.000 -0.540 0.000 1.051 132 I HN 0.161 nan 8.210 nan 0.000 0.409 133 A N 0.510 123.257 122.820 -0.121 0.000 1.972 133 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 133 A C 2.541 180.095 177.584 -0.049 0.000 1.169 133 A CA 1.595 53.593 52.037 -0.064 0.000 0.635 133 A CB -0.622 18.350 19.000 -0.047 0.000 0.810 133 A HN 0.338 nan 8.150 nan 0.000 0.446 134 R N -0.553 119.910 120.500 -0.061 0.000 2.066 134 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 134 R C 2.332 178.611 176.300 -0.033 0.000 1.131 134 R CA 1.305 57.381 56.100 -0.041 0.000 0.955 134 R CB -0.366 29.906 30.300 -0.047 0.000 0.851 134 R HN 0.436 nan 8.270 nan 0.000 0.432 135 A N 0.471 123.254 122.820 -0.062 0.000 1.933 135 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 135 A C 1.908 179.463 177.584 -0.048 0.000 1.175 135 A CA 1.063 53.066 52.037 -0.056 0.000 0.628 135 A CB -0.254 18.687 19.000 -0.099 0.000 0.814 135 A HN 0.344 nan 8.150 nan 0.000 0.444 136 L N -1.129 120.067 121.223 -0.045 0.000 2.607 136 L HA 0.115 4.455 4.340 -0.000 0.000 0.228 136 L C -0.078 176.801 176.870 0.015 0.000 1.123 136 L CA 0.062 54.889 54.840 -0.022 0.000 0.890 136 L CB -0.282 41.771 42.059 -0.009 0.000 1.103 136 L HN 0.434 nan 8.230 nan 0.000 0.468 137 E N 0.843 121.051 120.200 0.014 0.000 2.297 137 E HA -0.213 4.137 4.350 -0.000 0.000 0.228 137 E C -0.450 176.168 176.600 0.029 0.000 1.213 137 E CA 0.138 56.556 56.400 0.030 0.000 0.712 137 E CB -1.491 28.241 29.700 0.054 0.000 1.202 137 E HN 0.448 nan 8.360 nan 0.000 0.376 138 L N -0.078 121.154 121.223 0.014 0.000 2.387 138 L HA 0.498 4.838 4.340 -0.000 0.000 0.266 138 L C 1.123 177.994 176.870 0.003 0.000 1.059 138 L CA -0.956 53.891 54.840 0.011 0.000 0.801 138 L CB 0.785 42.847 42.059 0.004 0.000 1.223 138 L HN 0.031 nan 8.230 nan 0.000 0.456 139 R N 0.683 121.184 120.500 0.002 0.000 2.641 139 R HA 0.387 4.727 4.340 -0.000 0.000 0.269 139 R C -0.059 176.238 176.300 -0.006 0.000 1.074 139 R CA -0.529 55.571 56.100 -0.001 0.000 1.133 139 R CB 0.465 30.765 30.300 -0.000 0.000 1.029 139 R HN 0.726 nan 8.270 nan 0.000 0.488 140 A N 1.260 124.075 122.820 -0.007 0.000 2.546 140 A HA 0.355 4.675 4.320 -0.000 0.000 0.243 140 A C 1.292 178.872 177.584 -0.007 0.000 1.063 140 A CA 0.814 52.845 52.037 -0.010 0.000 0.757 140 A CB -0.447 18.547 19.000 -0.010 0.000 0.991 140 A HN 0.935 nan 8.150 nan 0.000 0.503 141 G N 1.522 110.317 108.800 -0.007 0.000 2.176 141 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.232 141 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.232 141 G C 0.043 174.942 174.900 -0.002 0.000 0.986 141 G CA 0.244 45.342 45.100 -0.004 0.000 0.643 141 G HN 0.857 nan 8.290 nan 0.000 0.522 142 E N 1.297 121.495 120.200 -0.004 0.000 2.392 142 E HA 0.342 4.692 4.350 -0.000 0.000 0.264 142 E C 0.212 176.815 176.600 0.005 0.000 1.024 142 E CA 0.418 56.817 56.400 -0.003 0.000 0.903 142 E CB 0.506 30.203 29.700 -0.006 0.000 0.963 142 E HN 0.176 nan 8.360 nan 0.000 0.432 143 T N 1.975 116.532 114.554 0.006 0.000 2.884 143 T HA 0.278 4.628 4.350 -0.000 0.000 0.298 143 T C -0.102 174.612 174.700 0.023 0.000 0.998 143 T CA -0.613 61.496 62.100 0.015 0.000 1.124 143 T CB 0.630 69.504 68.868 0.010 0.000 0.931 143 T HN 0.320 nan 8.240 nan 0.000 0.531 144 V N 1.077 121.017 119.914 0.043 0.000 2.823 144 V HA 0.767 4.887 4.120 -0.000 0.000 0.312 144 V C -0.290 175.820 176.094 0.026 0.000 1.072 144 V CA -1.061 61.272 62.300 0.056 0.000 0.937 144 V CB 1.689 33.591 31.823 0.132 0.000 1.013 144 V HN 0.571 nan 8.190 nan 0.000 0.430 145 V N 2.702 122.598 119.914 -0.030 0.000 2.546 145 V HA 0.533 4.653 4.120 -0.000 0.000 0.284 145 V C 0.555 176.559 176.094 -0.151 0.000 1.050 145 V CA 0.275 62.520 62.300 -0.091 0.000 0.981 145 V CB 1.272 33.006 31.823 -0.148 0.000 0.990 145 V HN 1.121 nan 8.190 nan 0.000 0.474 146 T N 5.914 120.356 114.554 -0.187 0.000 2.841 146 T HA 0.741 5.091 4.350 -0.000 0.000 0.283 146 T C -0.806 173.708 174.700 -0.311 0.000 1.000 146 T CA -0.336 61.545 62.100 -0.365 0.000 0.977 146 T CB 0.668 69.240 68.868 -0.494 0.000 0.979 146 T HN 0.444 nan 8.240 nan 0.000 0.446 147 I N 3.646 123.996 120.570 -0.367 0.000 2.545 147 I HA 0.544 4.714 4.170 -0.000 0.000 0.292 147 I C -0.024 175.910 176.117 -0.304 0.000 1.040 147 I CA -1.040 60.101 61.300 -0.265 0.000 1.068 147 I CB 2.217 40.100 38.000 -0.195 0.000 1.251 147 I HN 0.394 nan 8.210 nan 0.000 0.424 148 R N 5.425 125.790 120.500 -0.226 0.000 2.393 148 R HA 0.693 5.033 4.340 -0.000 0.000 0.310 148 R C -0.978 175.238 176.300 -0.140 0.000 0.968 148 R CA -0.623 55.363 56.100 -0.190 0.000 0.867 148 R CB 1.221 31.426 30.300 -0.157 0.000 1.124 148 R HN 0.765 nan 8.270 nan 0.000 0.450 149 R N 1.638 122.058 120.500 -0.134 0.000 2.808 149 R HA 0.303 4.643 4.340 -0.000 0.000 0.272 149 R C -1.575 174.660 176.300 -0.109 0.000 0.995 149 R CA -0.948 55.084 56.100 -0.112 0.000 0.917 149 R CB 1.253 31.484 30.300 -0.115 0.000 1.217 149 R HN 0.485 nan 8.270 nan 0.000 0.471 150 Q N 2.125 121.867 119.800 -0.095 0.000 2.322 150 Q HA 0.421 4.761 4.340 -0.000 0.000 0.265 150 Q C -1.170 174.767 176.000 -0.106 0.000 0.985 150 Q CA -0.761 54.984 55.803 -0.098 0.000 0.849 150 Q CB 1.320 30.016 28.738 -0.071 0.000 1.274 150 Q HN 0.689 nan 8.270 nan 0.000 0.449 151 L N 2.328 123.465 121.223 -0.143 0.000 2.307 151 L HA 0.494 4.834 4.340 -0.000 0.000 0.282 151 L C -0.114 176.670 176.870 -0.142 0.000 1.051 151 L CA -0.338 54.413 54.840 -0.149 0.000 0.804 151 L CB 1.773 43.705 42.059 -0.211 0.000 1.197 151 L HN 0.649 nan 8.230 nan 0.000 0.431 158 T N -1.062 113.433 114.554 -0.097 0.000 3.048 158 T HA 0.251 4.601 4.350 -0.000 0.000 0.254 158 T C 0.098 174.688 174.700 -0.183 0.000 0.942 158 T CA 0.299 62.323 62.100 -0.126 0.000 0.931 158 T CB 0.808 69.527 68.868 -0.248 0.000 1.220 158 T HN 0.274 nan 8.240 nan 0.000 0.503 159 V N 2.814 122.578 119.914 -0.250 0.000 2.709 159 V HA 0.546 4.666 4.120 -0.000 0.000 0.308 159 V C -1.347 174.621 176.094 -0.211 0.000 1.062 159 V CA -1.035 61.056 62.300 -0.350 0.000 0.901 159 V CB 2.472 33.907 31.823 -0.648 0.000 1.003 159 V HN 0.224 nan 8.190 nan 0.000 0.425 160 I N 3.098 123.578 120.570 -0.150 0.000 2.382 160 I HA 0.481 4.651 4.170 -0.000 0.000 0.286 160 I C -0.783 175.283 176.117 -0.086 0.000 1.002 160 I CA -0.257 60.983 61.300 -0.101 0.000 1.135 160 I CB 1.628 39.595 38.000 -0.055 0.000 1.288 160 I HN 0.569 nan 8.210 nan 0.000 0.448 161 D N 5.324 125.660 120.400 -0.107 0.000 2.217 161 D HA 0.357 4.997 4.640 -0.000 0.000 0.243 161 D C -0.632 175.590 176.300 -0.130 0.000 1.054 161 D CA -0.210 53.739 54.000 -0.085 0.000 0.838 161 D CB 2.205 42.947 40.800 -0.098 0.000 1.162 161 D HN 0.328 nan 8.370 nan 0.000 0.472 162 D N 1.816 122.130 120.400 -0.143 0.000 2.278 162 D HA 0.453 5.093 4.640 -0.000 0.000 0.245 162 D C -0.365 175.665 176.300 -0.449 0.000 1.052 162 D CA -0.398 53.374 54.000 -0.380 0.000 0.834 162 D CB 1.923 42.450 40.800 -0.455 0.000 1.194 162 D HN 0.089 nan 8.370 nan 0.000 0.481 163 L N 1.545 122.404 121.223 -0.606 0.000 2.370 163 L HA 0.542 4.882 4.340 -0.000 0.000 0.266 163 L C -0.840 175.702 176.870 -0.547 0.000 1.002 163 L CA -0.717 53.915 54.840 -0.347 0.000 0.818 163 L CB 2.115 44.049 42.059 -0.208 0.000 1.325 163 L HN 0.243 nan 8.230 nan 0.000 0.418 164 W N 4.127 125.356 121.300 -0.118 0.000 2.900 164 W HA 0.660 5.319 4.660 -0.000 0.000 0.336 164 W C -1.348 175.049 176.519 -0.205 0.000 1.064 164 W CA -0.536 56.727 57.345 -0.137 0.000 1.237 164 W CB 1.918 31.325 29.460 -0.089 0.000 1.391 164 W HN 0.240 nan 8.180 nan 0.000 0.468 165 L N 4.542 125.705 121.223 -0.101 0.000 2.381 165 L HA 0.468 4.807 4.340 -0.000 0.000 0.268 165 L C -2.148 174.688 176.870 -0.057 0.000 0.997 165 L CA -2.359 52.317 54.840 -0.273 0.000 0.818 165 L CB 2.324 43.840 42.059 -0.904 0.000 1.310 165 L HN -0.002 nan 8.230 nan 0.000 0.416 166 P HA -0.004 nan 4.420 nan 0.000 0.266 166 P C 0.754 178.125 177.300 0.117 0.000 1.215 166 P CA 0.098 63.270 63.100 0.121 0.000 0.763 166 P CB 1.063 32.881 31.700 0.197 0.000 0.806 167 G N 3.671 112.494 108.800 0.038 0.000 2.469 167 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 167 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 167 G C 1.457 176.358 174.900 0.003 0.000 1.136 167 G CA 1.534 46.652 45.100 0.030 0.000 0.759 167 G HN 0.554 nan 8.290 nan 0.000 0.562 168 T N -0.912 113.581 114.554 -0.101 0.000 2.635 168 T HA -0.237 4.112 4.350 -0.000 0.000 0.267 168 T C 2.033 176.590 174.700 -0.238 0.000 1.040 168 T CA 1.853 63.812 62.100 -0.236 0.000 1.156 168 T CB -0.671 67.923 68.868 -0.457 0.000 0.863 168 T HN 0.543 nan 8.240 nan 0.000 0.430 169 H N -0.627 118.437 119.070 -0.010 0.000 2.548 169 H HA 0.360 4.915 4.556 -0.000 0.000 0.265 169 H C 0.338 175.407 175.328 -0.432 0.000 0.969 169 H CA 0.242 56.165 56.048 -0.207 0.000 1.155 169 H CB 0.032 29.610 29.762 -0.306 0.000 1.394 169 H HN 0.394 nan 8.280 nan 0.000 0.570 170 F N -0.660 119.276 119.950 -0.023 0.000 2.791 170 F HA 0.292 4.819 4.527 -0.000 0.000 0.316 170 F C 1.379 177.141 175.800 -0.064 0.000 1.134 170 F CA -0.349 57.515 58.000 -0.226 0.000 1.222 170 F CB 0.399 39.124 39.000 -0.457 0.000 1.034 170 F HN -0.106 nan 8.300 nan 0.000 0.516 171 R N 0.178 120.772 120.500 0.156 0.000 2.139 171 R HA -0.141 4.198 4.340 -0.000 0.000 0.243 171 R C 2.307 178.727 176.300 0.200 0.000 1.145 171 R CA 1.438 57.620 56.100 0.136 0.000 0.976 171 R CB -0.609 29.743 30.300 0.086 0.000 0.866 171 R HN 0.434 nan 8.270 nan 0.000 0.449 172 G N 0.412 109.429 108.800 0.361 0.000 2.776 172 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.209 172 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.209 172 G C 0.249 175.414 174.900 0.441 0.000 1.145 172 G CA -0.272 45.051 45.100 0.372 0.000 0.791 172 G HN 0.042 nan 8.290 nan 0.000 0.530 173 L N 3.066 124.528 121.223 0.399 0.000 2.369 173 L HA 0.468 4.808 4.340 -0.000 0.000 0.279 173 L C 0.599 177.569 176.870 0.166 0.000 1.108 173 L CA -0.150 54.868 54.840 0.297 0.000 0.852 173 L CB 0.567 42.628 42.059 0.003 0.000 1.169 173 L HN 0.128 nan 8.230 nan 0.000 0.452 174 T N 1.285 115.937 114.554 0.162 0.000 2.907 174 T HA 0.346 4.696 4.350 -0.000 0.000 0.290 174 T C 0.694 175.434 174.700 0.067 0.000 1.066 174 T CA -0.734 61.420 62.100 0.091 0.000 1.012 174 T CB 0.990 69.907 68.868 0.082 0.000 1.184 174 T HN 0.422 nan 8.240 nan 0.000 0.522 175 L N 0.620 121.865 121.223 0.037 0.000 2.093 175 L HA 0.086 4.426 4.340 -0.000 0.000 0.208 175 L C 2.604 179.491 176.870 0.027 0.000 1.085 175 L CA 1.859 56.711 54.840 0.020 0.000 0.755 175 L CB -0.893 41.169 42.059 0.005 0.000 0.904 175 L HN 0.916 nan 8.230 nan 0.000 0.435 176 E N -0.228 119.992 120.200 0.033 0.000 2.077 176 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 176 E C 2.169 178.795 176.600 0.042 0.000 0.989 176 E CA 1.646 58.064 56.400 0.031 0.000 0.800 176 E CB -0.354 29.364 29.700 0.029 0.000 0.746 176 E HN 0.474 nan 8.360 nan 0.000 0.452 177 L N 0.887 122.150 121.223 0.067 0.000 2.017 177 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 177 L C 2.529 179.447 176.870 0.080 0.000 1.073 177 L CA 1.434 56.328 54.840 0.090 0.000 0.745 177 L CB -0.585 41.567 42.059 0.155 0.000 0.894 177 L HN 0.152 nan 8.230 nan 0.000 0.432 178 L N -0.980 120.288 121.223 0.074 0.000 2.083 178 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 178 L C 2.318 179.199 176.870 0.018 0.000 1.083 178 L CA 1.837 56.705 54.840 0.046 0.000 0.752 178 L CB -1.014 41.060 42.059 0.025 0.000 0.899 178 L HN 0.525 nan 8.230 nan 0.000 0.433 179 T N -4.342 110.221 114.554 0.015 0.000 3.057 179 T HA 0.202 4.552 4.350 -0.000 0.000 0.254 179 T C 1.704 176.407 174.700 0.005 0.000 1.094 179 T CA 0.494 62.595 62.100 0.003 0.000 1.088 179 T CB 0.258 69.126 68.868 -0.001 0.000 0.934 179 T HN 0.228 nan 8.240 nan 0.000 0.497 180 A N 1.558 124.387 122.820 0.014 0.000 1.984 180 A HA 0.372 4.692 4.320 -0.000 0.000 0.214 180 A C 1.589 179.180 177.584 0.011 0.000 1.173 180 A CA 0.389 52.433 52.037 0.012 0.000 0.673 180 A CB -0.650 18.360 19.000 0.016 0.000 0.830 180 A HN 0.485 nan 8.150 nan 0.000 0.453 181 S N -0.274 115.437 115.700 0.018 0.000 2.544 181 S HA 0.102 4.572 4.470 -0.000 0.000 0.290 181 S C 0.794 175.394 174.600 -0.000 0.000 1.276 181 S CA 0.009 58.218 58.200 0.015 0.000 1.075 181 S CB 0.571 63.788 63.200 0.028 0.000 0.849 181 S HN 0.286 nan 8.310 nan 0.000 0.494 182 K N 3.568 123.966 120.400 -0.003 0.000 2.393 182 K HA 0.391 4.711 4.320 -0.000 0.000 0.193 182 K C 0.575 177.165 176.600 -0.017 0.000 1.026 182 K CA 0.360 56.641 56.287 -0.010 0.000 1.064 182 K CB -0.048 32.447 32.500 -0.009 0.000 0.833 182 K HN 0.680 nan 8.250 nan 0.000 0.521 183 A N 1.959 124.770 122.820 -0.016 0.000 2.371 183 A HA 0.402 4.722 4.320 -0.000 0.000 0.257 183 A C -2.254 175.300 177.584 -0.050 0.000 1.089 183 A CA -1.286 50.735 52.037 -0.026 0.000 0.794 183 A CB -0.320 18.672 19.000 -0.013 0.000 1.029 183 A HN 0.076 nan 8.150 nan 0.000 0.488 184 P HA 0.076 nan 4.420 nan 0.000 0.267 184 P C 0.906 178.098 177.300 -0.179 0.000 1.200 184 P CA -0.193 62.863 63.100 -0.073 0.000 0.772 184 P CB 0.350 32.044 31.700 -0.009 0.000 0.855 185 L N 1.259 122.290 121.223 -0.320 0.000 1.990 185 L HA -0.273 4.067 4.340 -0.000 0.000 0.213 185 L C 2.195 178.456 176.870 -1.015 0.000 1.072 185 L CA 1.908 56.319 54.840 -0.714 0.000 0.755 185 L CB -0.908 40.634 42.059 -0.862 0.000 0.889 185 L HN 0.390 nan 8.230 nan 0.000 0.432 186 Y N 0.127 120.103 120.300 -0.540 0.000 2.256 186 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 186 Y C 2.548 178.363 175.900 -0.140 0.000 1.155 186 Y CA 1.285 59.201 58.100 -0.307 0.000 1.203 186 Y CB -1.127 37.273 38.460 -0.100 0.000 0.980 186 Y HN 0.136 nan 8.280 nan 0.000 0.530 187 G N -0.501 108.303 108.800 0.007 0.000 2.408 187 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 187 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 187 G C 1.665 176.603 174.900 0.064 0.000 1.150 187 G CA 0.869 45.993 45.100 0.040 0.000 0.776 187 G HN 0.363 nan 8.290 nan 0.000 0.542 188 L N -0.110 121.113 121.223 -0.000 0.000 2.046 188 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 188 L C 2.464 179.598 176.870 0.441 0.000 1.077 188 L CA 1.590 56.514 54.840 0.140 0.000 0.747 188 L CB -0.567 41.549 42.059 0.095 0.000 0.896 188 L HN 0.152 nan 8.230 nan 0.000 0.432 189 F N 0.344 120.504 119.950 0.350 0.000 2.171 189 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 189 F C 2.505 178.533 175.800 0.380 0.000 1.090 189 F CA 1.172 59.470 58.000 0.497 0.000 1.293 189 F CB -1.185 38.082 39.000 0.445 0.000 1.013 189 F HN 0.256 nan 8.300 nan 0.000 0.486 190 E N -0.034 120.424 120.200 0.430 0.000 2.015 190 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 190 E C 2.370 179.081 176.600 0.185 0.000 0.991 190 E CA 1.652 58.209 56.400 0.263 0.000 0.802 190 E CB -0.202 29.605 29.700 0.177 0.000 0.759 190 E HN 0.203 nan 8.360 nan 0.000 0.447 191 S N 0.591 116.382 115.700 0.151 0.000 2.387 191 S HA -0.085 4.385 4.470 -0.000 0.000 0.226 191 S C 1.640 176.249 174.600 0.015 0.000 1.026 191 S CA 0.860 59.104 58.200 0.072 0.000 0.972 191 S CB -0.023 63.207 63.200 0.050 0.000 0.814 191 S HN 0.188 nan 8.310 nan 0.000 0.477 192 E N -0.034 120.173 120.200 0.012 0.000 2.276 192 E HA 0.180 4.530 4.350 -0.000 0.000 0.193 192 E C 0.725 176.998 176.600 -0.546 0.000 0.983 192 E CA 0.577 56.797 56.400 -0.299 0.000 0.861 192 E CB -0.030 29.408 29.700 -0.437 0.000 0.817 192 E HN 0.570 nan 8.360 nan 0.000 0.485 193 F N -0.490 119.508 119.950 0.080 0.000 2.728 193 F HA 0.333 4.860 4.527 -0.000 0.000 0.314 193 F C 1.350 177.115 175.800 -0.059 0.000 1.094 193 F CA 0.240 58.216 58.000 -0.041 0.000 1.217 193 F CB 0.805 39.697 39.000 -0.181 0.000 1.056 193 F HN 0.033 nan 8.300 nan 0.000 0.577 194 G N 1.582 110.457 108.800 0.126 0.000 2.221 194 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.265 194 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.265 194 G C -0.287 174.678 174.900 0.109 0.000 1.041 194 G CA 0.263 45.417 45.100 0.091 0.000 0.807 194 G HN 0.178 nan 8.290 nan 0.000 0.502 195 V N 1.004 121.030 119.914 0.185 0.000 2.311 195 V HA 0.634 4.754 4.120 -0.000 0.000 0.275 195 V C 0.508 176.765 176.094 0.272 0.000 1.022 195 V CA -0.021 62.398 62.300 0.198 0.000 0.830 195 V CB 1.375 33.319 31.823 0.201 0.000 1.012 195 V HN 0.402 nan 8.190 nan 0.000 0.452 199 R N 0.449 121.044 120.500 0.159 0.000 2.710 199 R HA 0.866 5.206 4.340 -0.000 0.000 0.270 199 R C -1.618 174.768 176.300 0.143 0.000 1.021 199 R CA 0.217 56.416 56.100 0.164 0.000 0.889 199 R CB 2.247 32.571 30.300 0.040 0.000 1.243 199 R HN 0.933 nan 8.270 nan 0.000 0.464 200 A N 2.274 125.018 122.820 -0.126 0.000 2.422 200 A HA 0.500 4.820 4.320 -0.000 0.000 0.302 200 A C -1.768 175.740 177.584 -0.126 0.000 1.041 200 A CA -0.786 51.051 52.037 -0.332 0.000 0.708 200 A CB 1.664 19.958 19.000 -1.176 0.000 1.257 200 A HN 0.641 nan 8.150 nan 0.000 0.414 201 D N 1.836 122.247 120.400 0.018 0.000 2.308 201 D HA 0.491 5.131 4.640 -0.000 0.000 0.242 201 D C -0.499 175.798 176.300 -0.006 0.000 1.059 201 D CA 0.171 54.187 54.000 0.026 0.000 0.830 201 D CB 1.654 42.514 40.800 0.100 0.000 1.161 201 D HN 0.593 nan 8.370 nan 0.000 0.494 202 E N 1.180 121.366 120.200 -0.024 0.000 2.256 202 E HA 0.456 4.806 4.350 -0.000 0.000 0.267 202 E C -0.540 176.037 176.600 -0.040 0.000 0.892 202 E CA -0.897 55.486 56.400 -0.029 0.000 0.775 202 E CB 2.421 32.106 29.700 -0.024 0.000 1.207 202 E HN 0.055 nan 8.360 nan 0.000 0.420 203 K N 2.286 122.658 120.400 -0.047 0.000 2.535 203 K HA 0.383 4.703 4.320 -0.000 0.000 0.253 203 K C -1.334 175.211 176.600 -0.091 0.000 0.953 203 K CA -0.692 55.559 56.287 -0.060 0.000 0.863 203 K CB 1.084 33.560 32.500 -0.039 0.000 1.111 203 K HN 0.133 nan 8.250 nan 0.000 0.431 204 L N 4.235 125.377 121.223 -0.135 0.000 2.307 204 L HA 0.540 4.880 4.340 -0.000 0.000 0.284 204 L C 0.038 176.829 176.870 -0.133 0.000 1.023 204 L CA -0.347 54.382 54.840 -0.185 0.000 0.810 204 L CB 0.995 42.860 42.059 -0.323 0.000 1.231 204 L HN 0.591 nan 8.230 nan 0.000 0.423 205 R N 2.428 122.860 120.500 -0.113 0.000 2.764 205 R HA 0.946 5.286 4.340 -0.000 0.000 0.270 205 R C -1.546 174.715 176.300 -0.065 0.000 1.014 205 R CA -0.953 55.100 56.100 -0.077 0.000 0.904 205 R CB 1.601 31.871 30.300 -0.051 0.000 1.236 205 R HN 0.507 nan 8.270 nan 0.000 0.466 206 A N 1.197 123.989 122.820 -0.046 0.000 2.292 206 A HA 0.623 4.943 4.320 -0.000 0.000 0.319 206 A C 0.076 177.652 177.584 -0.014 0.000 1.206 206 A CA -0.522 51.498 52.037 -0.027 0.000 0.835 206 A CB 0.955 19.941 19.000 -0.023 0.000 1.164 206 A HN 0.769 nan 8.150 nan 0.000 0.505 207 V N -0.783 119.130 119.914 -0.002 0.000 3.102 207 V HA 0.944 5.064 4.120 -0.000 0.000 0.312 207 V C 0.180 176.281 176.094 0.011 0.000 1.135 207 V CA -0.619 61.684 62.300 0.005 0.000 1.022 207 V CB 1.337 33.167 31.823 0.012 0.000 1.056 207 V HN 1.646 nan 8.190 nan 0.000 0.436 208 A N 1.759 124.586 122.820 0.011 0.000 2.366 208 A HA 0.807 5.127 4.320 -0.000 0.000 0.272 208 A C 0.722 178.317 177.584 0.018 0.000 1.135 208 A CA 0.040 52.085 52.037 0.013 0.000 0.804 208 A CB 0.226 19.231 19.000 0.009 0.000 1.064 208 A HN 2.339 nan 8.150 nan 0.000 0.499 209 A N 3.247 126.079 122.820 0.020 0.000 2.537 209 A HA 0.448 4.768 4.320 -0.000 0.000 0.260 209 A C 1.074 178.669 177.584 0.018 0.000 1.082 209 A CA 0.486 52.536 52.037 0.022 0.000 0.765 209 A CB -0.706 18.307 19.000 0.022 0.000 1.019 209 A HN 1.806 nan 8.150 nan 0.000 0.507 210 S N 3.189 118.900 115.700 0.019 0.000 2.600 210 S HA 0.334 4.804 4.470 -0.000 0.000 0.265 210 S C -1.723 172.885 174.600 0.013 0.000 1.325 210 S CA -0.736 57.474 58.200 0.016 0.000 1.002 210 S CB 0.360 63.571 63.200 0.019 0.000 0.921 210 S HN 0.457 nan 8.310 nan 0.000 0.554 211 P HA -0.141 nan 4.420 nan 0.000 0.217 211 P C 1.355 178.660 177.300 0.008 0.000 1.148 211 P CA 1.473 64.579 63.100 0.009 0.000 0.828 211 P CB 0.040 31.745 31.700 0.008 0.000 0.783 212 E N -0.734 119.471 120.200 0.009 0.000 2.112 212 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 212 E C 1.751 178.354 176.600 0.005 0.000 0.979 212 E CA 0.787 57.191 56.400 0.007 0.000 0.814 212 E CB -0.185 29.520 29.700 0.009 0.000 0.762 212 E HN 0.012 nan 8.360 nan 0.000 0.460 213 I N 1.432 122.008 120.570 0.009 0.000 2.406 213 I HA -0.074 4.096 4.170 -0.000 0.000 0.249 213 I C 2.612 178.733 176.117 0.008 0.000 1.122 213 I CA 1.003 62.307 61.300 0.008 0.000 1.431 213 I CB -1.454 36.556 38.000 0.016 0.000 1.087 213 I HN 0.148 nan 8.210 nan 0.000 0.424 214 A N 2.555 125.381 122.820 0.010 0.000 1.873 214 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 214 A C 0.028 177.617 177.584 0.009 0.000 1.193 214 A CA 2.183 54.227 52.037 0.012 0.000 0.629 214 A CB -2.228 16.779 19.000 0.012 0.000 0.826 214 A HN 0.326 nan 8.150 nan 0.000 0.447 215 P HA -0.051 nan 4.420 nan 0.000 0.226 215 P C 1.216 178.516 177.300 0.001 0.000 1.153 215 P CA 0.749 63.852 63.100 0.004 0.000 0.777 215 P CB -0.177 31.524 31.700 0.002 0.000 0.794 216 L N -1.464 119.757 121.223 -0.003 0.000 2.395 216 L HA 0.036 4.375 4.340 -0.000 0.000 0.218 216 L C 2.184 179.048 176.870 -0.010 0.000 1.130 216 L CA 0.760 55.593 54.840 -0.010 0.000 0.826 216 L CB -0.475 41.573 42.059 -0.018 0.000 0.941 216 L HN -0.069 nan 8.230 nan 0.000 0.451 217 L N -0.816 120.407 121.223 -0.001 0.000 2.766 217 L HA 0.303 4.643 4.340 -0.000 0.000 0.242 217 L C 1.201 178.082 176.870 0.019 0.000 1.136 217 L CA 0.244 55.088 54.840 0.005 0.000 0.933 217 L CB 0.304 42.369 42.059 0.010 0.000 1.241 217 L HN 0.355 nan 8.230 nan 0.000 0.522 218 G N 1.465 110.275 108.800 0.016 0.000 2.160 218 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 218 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 218 G C 0.069 174.984 174.900 0.025 0.000 1.022 218 G CA 0.365 45.478 45.100 0.022 0.000 0.741 218 G HN 0.275 nan 8.290 nan 0.000 0.508 219 V N -3.457 116.470 119.914 0.021 0.000 3.158 219 V HA 0.951 5.071 4.120 -0.000 0.000 0.315 219 V C 0.349 176.453 176.094 0.016 0.000 1.148 219 V CA -0.701 61.612 62.300 0.021 0.000 1.042 219 V CB 2.038 33.874 31.823 0.023 0.000 1.101 219 V HN 0.616 nan 8.190 nan 0.000 0.448 220 E N 0.965 121.174 120.200 0.015 0.000 2.343 220 E HA 0.465 4.815 4.350 -0.000 0.000 0.269 220 E C -2.817 173.790 176.600 0.012 0.000 1.047 220 E CA -2.143 54.264 56.400 0.012 0.000 0.874 220 E CB 0.817 30.524 29.700 0.011 0.000 1.033 220 E HN 0.546 nan 8.360 nan 0.000 0.409 221 P HA 0.112 nan 4.420 nan 0.000 0.266 221 P C 0.685 177.992 177.300 0.010 0.000 1.195 221 P CA 1.259 64.366 63.100 0.011 0.000 0.768 221 P CB 0.495 32.201 31.700 0.009 0.000 0.838 222 G N 1.293 110.099 108.800 0.011 0.000 2.234 222 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.235 222 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.235 222 G C 0.396 175.302 174.900 0.011 0.000 0.997 222 G CA -0.124 44.982 45.100 0.010 0.000 0.623 222 G HN 0.739 nan 8.290 nan 0.000 0.514 223 R N 2.248 122.755 120.500 0.013 0.000 2.538 223 R HA 0.429 4.769 4.340 -0.000 0.000 0.282 223 R C -2.385 173.925 176.300 0.017 0.000 1.009 223 R CA -1.173 54.935 56.100 0.014 0.000 1.063 223 R CB 0.030 30.340 30.300 0.017 0.000 0.945 223 R HN 0.194 nan 8.270 nan 0.000 0.414 224 P HA 0.136 nan 4.420 nan 0.000 0.276 224 P C -0.943 176.374 177.300 0.028 0.000 1.235 224 P CA 0.127 63.237 63.100 0.017 0.000 0.772 224 P CB 0.705 32.411 31.700 0.011 0.000 0.871 225 L N 2.634 123.877 121.223 0.033 0.000 2.354 225 L HA 0.508 4.848 4.340 -0.000 0.000 0.264 225 L C -0.315 176.581 176.870 0.042 0.000 1.008 225 L CA -1.296 53.578 54.840 0.056 0.000 0.819 225 L CB 1.848 43.947 42.059 0.067 0.000 1.339 225 L HN 0.168 nan 8.230 nan 0.000 0.420 226 L N 2.456 123.712 121.223 0.056 0.000 2.278 226 L HA 0.308 4.648 4.340 -0.000 0.000 0.287 226 L C -0.107 176.758 176.870 -0.008 0.000 1.072 226 L CA 0.406 55.233 54.840 -0.020 0.000 0.819 226 L CB 0.997 43.006 42.059 -0.083 0.000 1.176 226 L HN 0.617 nan 8.230 nan 0.000 0.435 227 Q N 4.178 123.958 119.800 -0.033 0.000 2.303 227 Q HA 0.521 4.861 4.340 -0.000 0.000 0.257 227 Q C -1.621 174.334 176.000 -0.074 0.000 0.941 227 Q CA -0.674 55.129 55.803 0.001 0.000 0.931 227 Q CB 1.355 30.104 28.738 0.019 0.000 1.215 227 Q HN 0.594 nan 8.270 nan 0.000 0.437 228 V N 4.859 124.750 119.914 -0.039 0.000 2.326 228 V HA 0.243 4.363 4.120 -0.000 0.000 0.281 228 V C -0.785 175.337 176.094 0.046 0.000 1.015 228 V CA -0.802 61.459 62.300 -0.065 0.000 0.823 228 V CB 1.382 33.131 31.823 -0.123 0.000 1.009 228 V HN 0.793 nan 8.190 nan 0.000 0.436 229 D N 4.683 125.093 120.400 0.016 0.000 2.317 229 D HA 0.364 5.004 4.640 -0.000 0.000 0.234 229 D C -0.014 176.303 176.300 0.029 0.000 1.112 229 D CA -0.107 53.918 54.000 0.042 0.000 0.840 229 D CB 1.816 42.625 40.800 0.015 0.000 1.078 229 D HN 0.410 nan 8.370 nan 0.000 0.486 230 R N 2.986 123.519 120.500 0.056 0.000 2.562 230 R HA 0.584 4.924 4.340 -0.000 0.000 0.298 230 R C -0.898 175.410 176.300 0.013 0.000 0.961 230 R CA -0.642 55.472 56.100 0.024 0.000 0.881 230 R CB 1.090 31.415 30.300 0.042 0.000 1.159 230 R HN 0.353 nan 8.270 nan 0.000 0.450 231 I N 2.475 123.031 120.570 -0.024 0.000 2.406 231 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 231 I C -0.417 175.591 176.117 -0.182 0.000 0.999 231 I CA -0.633 60.599 61.300 -0.112 0.000 1.124 231 I CB 2.242 40.160 38.000 -0.137 0.000 1.289 231 I HN 0.511 nan 8.210 nan 0.000 0.441 232 S N 4.775 120.347 115.700 -0.213 0.000 2.509 232 S HA 0.656 5.126 4.470 -0.000 0.000 0.297 232 S C -1.056 173.393 174.600 -0.251 0.000 1.118 232 S CA -0.562 57.584 58.200 -0.089 0.000 1.074 232 S CB 1.093 64.411 63.200 0.195 0.000 1.038 232 S HN 0.316 nan 8.310 nan 0.000 0.498 233 Y N 0.830 121.170 120.300 0.066 0.000 2.446 233 Y HA 0.496 5.046 4.550 -0.000 0.000 0.345 233 Y C 1.103 177.011 175.900 0.012 0.000 0.984 233 Y CA -0.883 57.238 58.100 0.035 0.000 1.058 233 Y CB 1.639 40.096 38.460 -0.005 0.000 1.220 233 Y HN 0.707 nan 8.280 nan 0.000 0.455 234 T N -2.070 112.564 114.554 0.135 0.000 2.884 234 T HA 0.388 4.738 4.350 -0.000 0.000 0.277 234 T C -0.522 174.174 174.700 -0.006 0.000 0.976 234 T CA -0.761 61.364 62.100 0.042 0.000 0.956 234 T CB 0.349 69.273 68.868 0.093 0.000 1.113 234 T HN 0.351 nan 8.240 nan 0.000 0.554 235 Y N 0.792 121.151 120.300 0.097 0.000 3.059 235 Y HA 0.246 4.796 4.550 -0.000 0.000 0.343 235 Y C 1.943 177.883 175.900 0.067 0.000 1.273 235 Y CA 1.569 59.711 58.100 0.070 0.000 1.572 235 Y CB -0.638 37.850 38.460 0.048 0.000 1.228 235 Y HN 1.198 nan 8.280 nan 0.000 0.610 236 G N 1.862 110.784 108.800 0.202 0.000 2.136 236 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.242 236 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.242 236 G C 0.024 174.984 174.900 0.100 0.000 0.989 236 G CA -0.035 45.144 45.100 0.132 0.000 0.682 236 G HN 0.861 nan 8.290 nan 0.000 0.522 237 D N -1.242 119.211 120.400 0.089 0.000 2.800 237 D HA -0.153 4.487 4.640 -0.000 0.000 0.232 237 D C 0.751 177.216 176.300 0.276 0.000 1.137 237 D CA 1.512 55.562 54.000 0.083 0.000 0.718 237 D CB -0.622 40.154 40.800 -0.041 0.000 1.084 237 D HN 0.819 nan 8.370 nan 0.000 0.432 238 R N 0.946 121.600 120.500 0.256 0.000 2.216 238 R HA 0.303 4.643 4.340 -0.000 0.000 0.332 238 R C -1.869 174.536 176.300 0.176 0.000 1.056 238 R CA -1.117 55.104 56.100 0.202 0.000 0.901 238 R CB 1.163 31.532 30.300 0.115 0.000 1.039 238 R HN 0.073 nan 8.270 nan 0.000 0.456 242 V N 4.072 124.041 119.914 0.091 0.000 2.448 242 V HA 0.609 4.729 4.120 -0.000 0.000 0.295 242 V C -0.149 176.123 176.094 0.296 0.000 1.025 242 V CA -0.544 61.848 62.300 0.154 0.000 0.859 242 V CB 1.593 33.483 31.823 0.113 0.000 0.988 242 V HN 0.563 nan 8.190 nan 0.000 0.431 243 R N 4.135 124.777 120.500 0.237 0.000 2.532 243 R HA 0.577 4.917 4.340 -0.000 0.000 0.297 243 R C -0.793 175.651 176.300 0.240 0.000 0.984 243 R CA -0.778 55.465 56.100 0.238 0.000 0.884 243 R CB 1.698 32.104 30.300 0.176 0.000 1.182 243 R HN 0.752 nan 8.270 nan 0.000 0.442 244 R N 2.805 123.474 120.500 0.282 0.000 2.310 244 R HA 0.436 4.776 4.340 -0.000 0.000 0.324 244 R C -0.959 175.447 176.300 0.176 0.000 0.955 244 R CA -0.411 55.827 56.100 0.229 0.000 0.830 244 R CB 1.606 32.072 30.300 0.276 0.000 1.154 244 R HN 0.766 nan 8.270 nan 0.000 0.458 245 G N 4.177 113.110 108.800 0.222 0.000 2.388 245 G HA2 0.545 4.505 3.960 -0.000 0.000 0.330 245 G HA3 0.545 4.505 3.960 -0.000 0.000 0.330 245 G C -1.069 174.031 174.900 0.334 0.000 1.142 245 G CA -0.684 44.589 45.100 0.289 0.000 0.908 245 G HN 0.478 nan 8.290 nan 0.000 0.473 246 L N 1.583 122.953 121.223 0.245 0.000 2.376 246 L HA 0.407 4.747 4.340 -0.000 0.000 0.275 246 L C -1.299 175.716 176.870 0.242 0.000 0.987 246 L CA -0.863 54.125 54.840 0.247 0.000 0.828 246 L CB 1.803 43.929 42.059 0.111 0.000 1.249 246 L HN 0.417 nan 8.230 nan 0.000 0.409 247 Y N 3.345 123.657 120.300 0.019 0.000 2.364 247 Y HA 0.443 4.993 4.550 -0.000 0.000 0.340 247 Y C -0.246 175.671 175.900 0.028 0.000 0.975 247 Y CA -1.139 56.974 58.100 0.021 0.000 1.089 247 Y CB 1.961 40.448 38.460 0.045 0.000 1.192 247 Y HN 0.325 nan 8.280 nan 0.000 0.454 248 L N 4.189 125.504 121.223 0.153 0.000 2.261 248 L HA 0.389 4.729 4.340 -0.000 0.000 0.289 248 L C 0.701 177.663 176.870 0.154 0.000 1.059 248 L CA 0.047 54.957 54.840 0.116 0.000 0.816 248 L CB 0.444 42.548 42.059 0.075 0.000 1.191 248 L HN 0.749 nan 8.230 nan 0.000 0.431 249 T N -1.065 113.576 114.554 0.145 0.000 3.260 249 T HA 0.145 4.495 4.350 -0.000 0.000 0.254 249 T C 0.758 175.521 174.700 0.106 0.000 0.951 249 T CA 0.030 62.232 62.100 0.170 0.000 0.918 249 T CB -0.573 68.391 68.868 0.159 0.000 1.098 249 T HN 0.686 nan 8.240 nan 0.000 0.563 250 D N 0.475 120.900 120.400 0.041 0.000 2.249 250 D HA -0.123 4.516 4.640 -0.000 0.000 0.205 250 D C 1.170 177.326 176.300 -0.239 0.000 0.962 250 D CA 0.787 54.707 54.000 -0.133 0.000 0.860 250 D CB -0.254 40.405 40.800 -0.235 0.000 0.955 250 D HN 0.564 nan 8.370 nan 0.000 0.505 251 H N -2.010 117.158 119.070 0.164 0.000 3.233 251 H HA 0.250 4.806 4.556 -0.000 0.000 0.263 251 H C -0.534 174.742 175.328 -0.086 0.000 1.168 251 H CA -0.179 55.911 56.048 0.071 0.000 1.159 251 H CB 0.633 30.473 29.762 0.129 0.000 1.593 251 H HN 0.106 nan 8.280 nan 0.000 0.580 252 Y N 0.856 121.254 120.300 0.163 0.000 2.562 252 Y HA 0.303 4.853 4.550 -0.000 0.000 0.345 252 Y C 0.277 176.247 175.900 0.117 0.000 1.045 252 Y CA -1.133 57.016 58.100 0.081 0.000 1.028 252 Y CB 1.703 40.196 38.460 0.055 0.000 1.297 252 Y HN 0.106 nan 8.280 nan 0.000 0.463 253 H N -0.521 118.695 119.070 0.243 0.000 2.855 253 H HA 0.355 4.911 4.556 -0.000 0.000 0.363 253 H C -1.952 173.512 175.328 0.227 0.000 1.185 253 H CA -1.090 55.073 56.048 0.191 0.000 1.174 253 H CB 1.933 31.766 29.762 0.118 0.000 1.857 253 H HN 0.819 nan 8.280 nan 0.000 0.565 254 Y N 2.461 122.853 120.300 0.153 0.000 2.367 254 Y HA 0.237 4.787 4.550 -0.000 0.000 0.342 254 Y C 0.228 176.228 175.900 0.166 0.000 0.979 254 Y CA -0.950 57.194 58.100 0.072 0.000 1.161 254 Y CB 0.686 39.117 38.460 -0.047 0.000 1.155 254 Y HN 0.681 nan 8.280 nan 0.000 0.503 255 R N 4.133 124.681 120.500 0.080 0.000 2.297 255 R HA 0.451 4.791 4.340 -0.000 0.000 0.308 255 R C -1.515 174.808 176.300 0.037 0.000 1.029 255 R CA -0.689 55.500 56.100 0.147 0.000 0.929 255 R CB 0.857 31.222 30.300 0.108 0.000 1.046 255 R HN 0.621 nan 8.270 nan 0.000 0.461 256 N N 1.339 120.126 118.700 0.145 0.000 2.397 256 N HA 0.216 4.956 4.740 -0.000 0.000 0.291 256 N C -1.819 173.748 175.510 0.095 0.000 1.065 256 N CA -0.461 52.673 53.050 0.141 0.000 0.884 256 N CB 2.621 41.263 38.487 0.260 0.000 1.551 256 N HN 0.631 nan 8.380 nan 0.000 0.487 257 S N 2.007 117.749 115.700 0.069 0.000 2.489 257 S HA 0.683 5.153 4.470 -0.000 0.000 0.291 257 S C -0.855 173.775 174.600 0.050 0.000 1.151 257 S CA -0.480 57.752 58.200 0.053 0.000 1.082 257 S CB 0.653 63.879 63.200 0.042 0.000 1.019 257 S HN 0.391 nan 8.310 nan 0.000 0.492 258 L N 3.375 124.622 121.223 0.040 0.000 2.386 258 L HA 0.509 4.849 4.340 -0.000 0.000 0.271 258 L C 0.413 177.298 176.870 0.025 0.000 0.993 258 L CA -0.504 54.356 54.840 0.033 0.000 0.819 258 L CB 1.372 43.449 42.059 0.030 0.000 1.294 258 L HN 0.516 nan 8.230 nan 0.000 0.414 259 N N 0.000 118.713 118.700 0.021 0.000 1.763 259 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 259 N CA 0.000 53.060 53.050 0.017 0.000 0.885 259 N CB 0.000 38.497 38.487 0.016 0.000 1.341 259 N HN 0.000 nan 8.380 nan 0.000 0.667