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_D DATA FIRST_RESID 98 DATA SEQUENCE VRYRFLRLAP DEXXXXXRAE 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 0.000 176.016 176.094 -0.129 0.000 1.182 98 V CA 0.000 62.245 62.300 -0.091 0.000 1.235 98 V CB 0.000 31.779 31.823 -0.074 0.000 1.184 99 R N 0.275 120.633 120.500 -0.236 0.000 2.090 99 R HA 0.219 4.559 4.340 0.000 0.000 0.228 99 R C -0.088 176.022 176.300 -0.316 0.000 1.110 99 R CA 1.735 57.598 56.100 -0.396 0.000 0.973 99 R CB -0.249 29.609 30.300 -0.736 0.000 0.869 99 R HN 0.762 nan 8.270 nan 0.000 0.440 100 Y N -1.179 119.101 120.300 -0.033 0.000 2.462 100 Y HA 0.406 4.956 4.550 0.000 0.000 0.346 100 Y C 0.757 176.600 175.900 -0.095 0.000 0.976 100 Y CA -1.398 56.685 58.100 -0.029 0.000 1.044 100 Y CB 1.686 40.138 38.460 -0.014 0.000 1.230 100 Y HN -0.190 nan 8.280 nan 0.000 0.455 101 R N 0.917 121.428 120.500 0.019 0.000 2.062 101 R HA 0.245 4.585 4.340 0.000 0.000 0.218 101 R C 0.318 176.325 176.300 -0.487 0.000 1.161 101 R CA 1.488 57.346 56.100 -0.402 0.000 0.994 101 R CB -0.183 29.649 30.300 -0.780 0.000 0.888 101 R HN 0.639 nan 8.270 nan 0.000 0.442 102 F N -0.808 119.115 119.950 -0.045 0.000 2.789 102 F HA 0.364 4.891 4.527 0.000 0.000 0.320 102 F C -0.008 175.769 175.800 -0.039 0.000 1.079 102 F CA -0.903 57.070 58.000 -0.043 0.000 1.205 102 F CB -0.127 38.843 39.000 -0.049 0.000 1.046 102 F HN -0.092 nan 8.300 nan 0.000 0.586 103 L N 2.303 123.588 121.223 0.104 0.000 2.559 103 L HA 0.099 4.439 4.340 0.000 0.000 0.274 103 L C 1.162 177.912 176.870 -0.199 0.000 1.205 103 L CA 0.526 55.304 54.840 -0.102 0.000 0.907 103 L CB 0.382 42.168 42.059 -0.456 0.000 1.153 103 L HN 0.040 nan 8.230 nan 0.000 0.490 104 R N 4.553 124.902 120.500 -0.251 0.000 2.472 104 R HA 0.290 4.630 4.340 0.000 0.000 0.279 104 R C -0.273 175.854 176.300 -0.289 0.000 0.953 104 R CA -0.281 55.567 56.100 -0.420 0.000 1.088 104 R CB -0.278 29.371 30.300 -1.084 0.000 1.197 104 R HN 0.575 nan 8.270 nan 0.000 0.536 105 L N 1.808 122.945 121.223 -0.143 0.000 2.559 105 L HA 0.090 4.430 4.340 0.000 0.000 0.274 105 L C 0.189 177.046 176.870 -0.022 0.000 1.205 105 L CA 0.177 54.996 54.840 -0.035 0.000 0.907 105 L CB 0.458 42.481 42.059 -0.060 0.000 1.153 105 L HN 0.039 nan 8.230 nan 0.000 0.490 106 A N 7.046 129.828 122.820 -0.065 0.000 2.449 106 A HA 0.804 5.124 4.320 0.000 0.000 0.302 106 A C -2.617 174.828 177.584 -0.231 0.000 1.048 106 A CA -1.455 50.512 52.037 -0.116 0.000 0.708 106 A CB 1.884 20.731 19.000 -0.255 0.000 1.274 106 A HN 0.414 nan 8.150 nan 0.000 0.410 107 P HA 0.195 nan 4.420 nan 0.000 0.275 107 P C -0.461 176.732 177.300 -0.178 0.000 1.228 107 P CA 0.082 62.824 63.100 -0.596 0.000 0.786 107 P CB 1.006 32.427 31.700 -0.465 0.000 0.927 108 D N 0.277 120.606 120.400 -0.118 0.000 2.224 108 D HA -0.030 4.610 4.640 0.000 0.000 0.205 108 D C 1.220 177.537 176.300 0.028 0.000 0.965 108 D CA 1.385 55.442 54.000 0.095 0.000 0.852 108 D CB 0.168 41.020 40.800 0.088 0.000 0.947 108 D HN 0.640 nan 8.370 nan 0.000 0.494 116 A N 2.094 124.992 122.820 0.131 0.000 2.511 116 A HA 0.257 4.577 4.320 0.000 0.000 0.242 116 A C -0.627 176.967 177.584 0.017 0.000 1.069 116 A CA 0.456 52.508 52.037 0.026 0.000 0.763 116 A CB 0.205 19.215 19.000 0.017 0.000 1.001 116 A HN 0.348 nan 8.150 nan 0.000 0.498 117 E N 1.086 121.272 120.200 -0.023 0.000 2.171 117 E HA 0.457 4.807 4.350 0.000 0.000 0.271 117 E C -0.663 175.918 176.600 -0.031 0.000 0.916 117 E CA -0.385 56.006 56.400 -0.014 0.000 0.774 117 E CB 1.798 31.499 29.700 0.002 0.000 1.128 117 E HN 0.532 nan 8.360 nan 0.000 0.403 118 S N 2.668 118.350 115.700 -0.031 0.000 2.549 118 S HA 0.564 5.034 4.470 0.000 0.000 0.297 118 S C -0.822 173.753 174.600 -0.042 0.000 1.115 118 S CA -0.754 57.417 58.200 -0.049 0.000 1.059 118 S CB 0.794 63.959 63.200 -0.058 0.000 1.046 118 S HN 0.556 nan 8.310 nan 0.000 0.506 119 R N 3.967 124.437 120.500 -0.050 0.000 2.564 119 R HA 0.460 4.800 4.340 0.000 0.000 0.284 119 R C -1.424 174.844 176.300 -0.053 0.000 1.031 119 R CA -0.693 55.381 56.100 -0.042 0.000 0.904 119 R CB 0.661 30.941 30.300 -0.033 0.000 1.199 119 R HN 0.524 nan 8.270 nan 0.000 0.443 120 I N 5.862 126.403 120.570 -0.049 0.000 2.416 120 I HA 0.064 4.234 4.170 0.000 0.000 0.288 120 I C 0.821 176.906 176.117 -0.053 0.000 1.051 120 I CA -0.324 60.942 61.300 -0.057 0.000 1.375 120 I CB 1.184 39.155 38.000 -0.049 0.000 1.407 120 I HN 0.786 nan 8.210 nan 0.000 0.516 121 L N 4.964 126.148 121.223 -0.065 0.000 2.221 121 L HA 0.178 4.518 4.340 0.000 0.000 0.202 121 L C 1.088 177.924 176.870 -0.057 0.000 1.074 121 L CA 1.022 55.828 54.840 -0.057 0.000 0.795 121 L CB -0.221 41.801 42.059 -0.061 0.000 0.960 121 L HN 0.796 nan 8.230 nan 0.000 0.458 122 E N -1.810 118.346 120.200 -0.074 0.000 2.335 122 E HA 0.579 4.929 4.350 0.000 0.000 0.280 122 E C -1.474 175.070 176.600 -0.093 0.000 0.918 122 E CA -0.477 55.877 56.400 -0.077 0.000 0.765 122 E CB 1.112 30.759 29.700 -0.089 0.000 1.218 122 E HN 0.019 nan 8.360 nan 0.000 0.425 123 C N 2.817 122.072 119.300 -0.075 0.000 2.551 123 C HA 0.968 5.428 4.460 0.000 0.000 0.332 123 C C -0.745 174.208 174.990 -0.062 0.000 1.139 123 C CA -0.253 58.717 59.018 -0.079 0.000 1.328 123 C CB 0.065 27.773 27.740 -0.053 0.000 1.903 123 C HN 1.089 nan 8.230 nan 0.000 0.459 124 R N 4.463 124.920 120.500 -0.073 0.000 2.594 124 R HA 0.569 4.909 4.340 0.000 0.000 0.265 124 R C -1.529 174.748 176.300 -0.039 0.000 1.070 124 R CA -0.575 55.497 56.100 -0.046 0.000 0.909 124 R CB 1.276 31.550 30.300 -0.044 0.000 1.243 124 R HN 0.856 nan 8.270 nan 0.000 0.455 125 R N 3.562 124.054 120.500 -0.014 0.000 2.407 125 R HA 0.612 4.952 4.340 0.000 0.000 0.303 125 R C -0.787 175.522 176.300 0.015 0.000 0.981 125 R CA -0.620 55.480 56.100 0.001 0.000 0.905 125 R CB 1.333 31.636 30.300 0.005 0.000 1.099 125 R HN 0.582 nan 8.270 nan 0.000 0.459 126 L N -2.700 118.543 121.223 0.032 0.000 2.671 126 L HA 0.686 5.026 4.340 0.000 0.000 0.259 126 L C -0.318 176.581 176.870 0.047 0.000 1.021 126 L CA -1.431 53.434 54.840 0.042 0.000 0.871 126 L CB 1.433 43.527 42.059 0.058 0.000 1.472 126 L HN 0.545 nan 8.230 nan 0.000 0.410 127 R N 1.394 121.916 120.500 0.036 0.000 2.502 127 R HA 0.627 4.967 4.340 0.000 0.000 0.292 127 R C 0.403 176.726 176.300 0.037 0.000 0.998 127 R CA 0.370 56.487 56.100 0.029 0.000 1.056 127 R CB -0.837 29.474 30.300 0.018 0.000 0.939 127 R HN 1.311 nan 8.270 nan 0.000 0.411 128 A N 5.688 128.525 122.820 0.029 0.000 2.524 128 A HA 0.441 4.761 4.320 0.000 0.000 0.250 128 A C -1.817 175.755 177.584 -0.020 0.000 1.078 128 A CA -0.824 51.222 52.037 0.015 0.000 0.761 128 A CB -0.180 18.818 19.000 -0.003 0.000 1.012 128 A HN 0.752 nan 8.150 nan 0.000 0.500 129 P HA 0.222 nan 4.420 nan 0.000 0.270 129 P C 1.101 178.342 177.300 -0.098 0.000 1.223 129 P CA 0.440 63.498 63.100 -0.070 0.000 0.785 129 P CB 0.667 32.307 31.700 -0.100 0.000 0.923 130 A N 1.847 124.621 122.820 -0.076 0.000 1.903 130 A HA -0.302 4.018 4.320 0.000 0.000 0.219 130 A C 2.269 179.795 177.584 -0.097 0.000 1.191 130 A CA 2.679 54.674 52.037 -0.070 0.000 0.638 130 A CB -1.884 17.084 19.000 -0.054 0.000 0.823 130 A HN 0.613 nan 8.150 nan 0.000 0.451 131 E N -0.399 119.720 120.200 -0.135 0.000 2.107 131 E HA -0.047 4.303 4.350 0.000 0.000 0.191 131 E C 1.807 178.288 176.600 -0.197 0.000 0.982 131 E CA 1.319 57.624 56.400 -0.158 0.000 0.809 131 E CB -0.542 29.044 29.700 -0.189 0.000 0.756 131 E HN 0.557 nan 8.360 nan 0.000 0.459 132 I N 0.879 121.289 120.570 -0.266 0.000 2.286 132 I HA -0.037 4.133 4.170 0.000 0.000 0.245 132 I C 2.959 178.986 176.117 -0.151 0.000 1.104 132 I CA 1.334 62.453 61.300 -0.302 0.000 1.397 132 I CB -1.261 36.463 38.000 -0.460 0.000 1.072 132 I HN 0.375 nan 8.210 nan 0.000 0.417 133 A N 0.749 123.505 122.820 -0.108 0.000 1.933 133 A HA -0.235 4.085 4.320 0.000 0.000 0.218 133 A C 2.542 180.100 177.584 -0.043 0.000 1.175 133 A CA 1.706 53.711 52.037 -0.054 0.000 0.628 133 A CB -0.649 18.327 19.000 -0.040 0.000 0.814 133 A HN 0.344 nan 8.150 nan 0.000 0.444 134 R N -0.552 119.913 120.500 -0.058 0.000 2.066 134 R HA -0.049 4.291 4.340 0.000 0.000 0.232 134 R C 2.285 178.565 176.300 -0.034 0.000 1.131 134 R CA 1.369 57.445 56.100 -0.041 0.000 0.955 134 R CB -0.361 29.909 30.300 -0.049 0.000 0.851 134 R HN 0.429 nan 8.270 nan 0.000 0.432 135 A N 0.354 123.137 122.820 -0.063 0.000 1.968 135 A HA -0.027 4.293 4.320 0.000 0.000 0.217 135 A C 1.934 179.493 177.584 -0.042 0.000 1.169 135 A CA 0.882 52.886 52.037 -0.054 0.000 0.638 135 A CB -0.144 18.798 19.000 -0.096 0.000 0.812 135 A HN 0.349 nan 8.150 nan 0.000 0.446 136 L N -1.394 119.807 121.223 -0.037 0.000 2.585 136 L HA 0.124 4.464 4.340 0.000 0.000 0.226 136 L C -0.038 176.845 176.870 0.022 0.000 1.113 136 L CA 0.114 54.946 54.840 -0.012 0.000 0.876 136 L CB -0.146 41.913 42.059 0.001 0.000 1.072 136 L HN 0.421 nan 8.230 nan 0.000 0.468 137 E N 1.006 121.217 120.200 0.018 0.000 2.271 137 E HA -0.200 4.150 4.350 0.000 0.000 0.223 137 E C -0.531 176.089 176.600 0.034 0.000 1.223 137 E CA 0.105 56.524 56.400 0.031 0.000 0.704 137 E CB -1.335 28.397 29.700 0.054 0.000 1.194 137 E HN 0.402 nan 8.360 nan 0.000 0.375 138 L N 0.308 121.544 121.223 0.021 0.000 2.358 138 L HA 0.505 4.845 4.340 0.000 0.000 0.268 138 L C 1.237 178.113 176.870 0.010 0.000 1.032 138 L CA -1.108 53.744 54.840 0.020 0.000 0.805 138 L CB 0.901 42.969 42.059 0.015 0.000 1.253 138 L HN 0.063 nan 8.230 nan 0.000 0.452 139 R N 0.957 121.463 120.500 0.009 0.000 2.738 139 R HA 0.289 4.629 4.340 0.000 0.000 0.268 139 R C -0.091 176.209 176.300 -0.000 0.000 1.062 139 R CA -0.484 55.618 56.100 0.004 0.000 1.158 139 R CB 0.056 30.359 30.300 0.004 0.000 1.046 139 R HN 0.685 nan 8.270 nan 0.000 0.493 140 A N 1.188 124.006 122.820 -0.003 0.000 2.573 140 A HA 0.283 4.603 4.320 0.000 0.000 0.250 140 A C 1.408 178.990 177.584 -0.003 0.000 1.049 140 A CA 0.864 52.897 52.037 -0.006 0.000 0.767 140 A CB -0.799 18.198 19.000 -0.006 0.000 0.965 140 A HN 0.977 nan 8.150 nan 0.000 0.514 141 G N 1.562 110.360 108.800 -0.004 0.000 2.162 141 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 141 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 141 G C 0.186 175.089 174.900 0.005 0.000 0.976 141 G CA 0.593 45.694 45.100 0.001 0.000 0.655 141 G HN 1.122 nan 8.290 nan 0.000 0.533 142 E N 1.155 121.357 120.200 0.004 0.000 2.437 142 E HA 0.424 4.774 4.350 0.000 0.000 0.263 142 E C 0.875 177.484 176.600 0.014 0.000 1.030 142 E CA 0.559 56.962 56.400 0.006 0.000 0.934 142 E CB 0.235 29.938 29.700 0.005 0.000 0.943 142 E HN 0.183 nan 8.360 nan 0.000 0.444 143 T N 3.145 117.707 114.554 0.012 0.000 2.870 143 T HA 0.387 4.737 4.350 0.000 0.000 0.300 143 T C -0.445 174.274 174.700 0.032 0.000 0.989 143 T CA -0.214 61.898 62.100 0.021 0.000 1.139 143 T CB 0.159 69.034 68.868 0.013 0.000 0.920 143 T HN 0.364 nan 8.240 nan 0.000 0.537 144 V N 1.423 121.368 119.914 0.051 0.000 2.914 144 V HA 0.820 4.940 4.120 0.000 0.000 0.314 144 V C -0.379 175.740 176.094 0.043 0.000 1.084 144 V CA -1.060 61.281 62.300 0.068 0.000 0.963 144 V CB 1.843 33.747 31.823 0.136 0.000 1.025 144 V HN 0.548 nan 8.190 nan 0.000 0.432 145 V N 1.982 121.894 119.914 -0.003 0.000 2.439 145 V HA 0.622 4.742 4.120 0.000 0.000 0.282 145 V C 0.397 176.411 176.094 -0.133 0.000 1.039 145 V CA 0.070 62.327 62.300 -0.070 0.000 0.913 145 V CB 1.254 33.004 31.823 -0.123 0.000 0.983 145 V HN 1.124 nan 8.190 nan 0.000 0.460 146 T N 5.622 120.063 114.554 -0.188 0.000 2.841 146 T HA 0.756 5.106 4.350 0.000 0.000 0.283 146 T C -0.878 173.620 174.700 -0.337 0.000 1.000 146 T CA -0.287 61.571 62.100 -0.404 0.000 0.977 146 T CB 0.731 69.276 68.868 -0.538 0.000 0.979 146 T HN 0.452 nan 8.240 nan 0.000 0.446 147 I N 3.765 124.098 120.570 -0.394 0.000 2.509 147 I HA 0.560 4.730 4.170 0.000 0.000 0.293 147 I C -0.026 175.901 176.117 -0.316 0.000 1.020 147 I CA -0.949 60.184 61.300 -0.278 0.000 1.088 147 I CB 2.103 39.984 38.000 -0.198 0.000 1.267 147 I HN 0.422 nan 8.210 nan 0.000 0.430 148 R N 5.597 125.960 120.500 -0.229 0.000 2.514 148 R HA 0.781 5.121 4.340 0.000 0.000 0.301 148 R C -1.058 175.160 176.300 -0.138 0.000 0.962 148 R CA -0.637 55.349 56.100 -0.190 0.000 0.882 148 R CB 1.355 31.561 30.300 -0.158 0.000 1.143 148 R HN 0.779 nan 8.270 nan 0.000 0.452 149 R N 1.562 121.985 120.500 -0.129 0.000 2.739 149 R HA 0.291 4.631 4.340 0.000 0.000 0.271 149 R C -1.770 174.468 176.300 -0.104 0.000 1.010 149 R CA -0.953 55.082 56.100 -0.108 0.000 0.897 149 R CB 1.354 31.587 30.300 -0.112 0.000 1.236 149 R HN 0.521 nan 8.270 nan 0.000 0.466 150 Q N 2.346 122.091 119.800 -0.092 0.000 2.331 150 Q HA 0.464 4.804 4.340 0.000 0.000 0.267 150 Q C -1.331 174.610 176.000 -0.098 0.000 1.006 150 Q CA -0.819 54.928 55.803 -0.093 0.000 0.818 150 Q CB 1.502 30.200 28.738 -0.068 0.000 1.276 150 Q HN 0.717 nan 8.270 nan 0.000 0.450 151 L N 2.295 123.439 121.223 -0.131 0.000 2.307 151 L HA 0.543 4.883 4.340 0.000 0.000 0.284 151 L C -0.248 176.544 176.870 -0.131 0.000 1.023 151 L CA -0.424 54.334 54.840 -0.137 0.000 0.810 151 L CB 1.970 43.912 42.059 -0.194 0.000 1.231 151 L HN 0.638 nan 8.230 nan 0.000 0.423 158 T N -0.982 113.522 114.554 -0.083 0.000 3.028 158 T HA 0.283 4.633 4.350 0.000 0.000 0.250 158 T C 0.204 174.787 174.700 -0.194 0.000 0.979 158 T CA 0.320 62.351 62.100 -0.115 0.000 1.004 158 T CB 0.730 69.469 68.868 -0.215 0.000 1.120 158 T HN 0.307 nan 8.240 nan 0.000 0.482 159 V N 2.662 122.421 119.914 -0.258 0.000 2.888 159 V HA 0.535 4.655 4.120 0.000 0.000 0.309 159 V C -1.500 174.460 176.094 -0.223 0.000 1.114 159 V CA -1.105 60.973 62.300 -0.370 0.000 0.940 159 V CB 2.557 33.991 31.823 -0.648 0.000 1.021 159 V HN 0.188 nan 8.190 nan 0.000 0.426 160 I N 2.858 123.328 120.570 -0.166 0.000 2.406 160 I HA 0.562 4.732 4.170 0.000 0.000 0.290 160 I C -0.762 175.304 176.117 -0.085 0.000 0.999 160 I CA -0.334 60.902 61.300 -0.108 0.000 1.124 160 I CB 1.722 39.687 38.000 -0.059 0.000 1.289 160 I HN 0.585 nan 8.210 nan 0.000 0.441 161 D N 4.805 125.148 120.400 -0.096 0.000 2.362 161 D HA 0.379 5.019 4.640 0.000 0.000 0.247 161 D C -0.894 175.334 176.300 -0.120 0.000 1.050 161 D CA -0.264 53.693 54.000 -0.071 0.000 0.839 161 D CB 2.407 43.156 40.800 -0.085 0.000 1.283 161 D HN 0.317 nan 8.370 nan 0.000 0.477 162 D N 1.699 122.023 120.400 -0.127 0.000 2.344 162 D HA 0.430 5.070 4.640 0.000 0.000 0.239 162 D C -0.520 175.517 176.300 -0.439 0.000 1.064 162 D CA -0.377 53.407 54.000 -0.360 0.000 0.829 162 D CB 1.561 42.161 40.800 -0.333 0.000 1.129 162 D HN 0.082 nan 8.370 nan 0.000 0.506 163 L N 1.746 122.621 121.223 -0.581 0.000 2.354 163 L HA 0.584 4.924 4.340 0.000 0.000 0.269 163 L C -0.633 175.905 176.870 -0.553 0.000 1.005 163 L CA -0.792 53.854 54.840 -0.324 0.000 0.819 163 L CB 1.896 43.839 42.059 -0.192 0.000 1.311 163 L HN 0.222 nan 8.230 nan 0.000 0.423 164 W N 3.654 124.892 121.300 -0.103 0.000 2.839 164 W HA 0.714 5.374 4.660 0.000 0.000 0.334 164 W C -1.283 175.131 176.519 -0.176 0.000 1.064 164 W CA -0.537 56.737 57.345 -0.119 0.000 1.236 164 W CB 2.021 31.435 29.460 -0.076 0.000 1.405 164 W HN 0.267 nan 8.180 nan 0.000 0.478 165 L N 4.024 125.225 121.223 -0.037 0.000 2.388 165 L HA 0.495 4.835 4.340 0.000 0.000 0.264 165 L C -2.270 174.604 176.870 0.007 0.000 0.998 165 L CA -2.257 52.472 54.840 -0.185 0.000 0.817 165 L CB 2.783 44.387 42.059 -0.759 0.000 1.338 165 L HN -0.001 nan 8.230 nan 0.000 0.414 166 P HA 0.059 nan 4.420 nan 0.000 0.276 166 P C 0.562 177.957 177.300 0.159 0.000 1.243 166 P CA -0.113 63.081 63.100 0.156 0.000 0.768 166 P CB 1.318 33.147 31.700 0.215 0.000 0.856 167 G N 3.184 112.019 108.800 0.059 0.000 2.442 167 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 167 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 167 G C 1.398 176.280 174.900 -0.030 0.000 1.141 167 G CA 1.467 46.585 45.100 0.029 0.000 0.763 167 G HN 0.576 nan 8.290 nan 0.000 0.554 168 T N -2.374 112.099 114.554 -0.135 0.000 2.962 168 T HA -0.052 4.298 4.350 0.000 0.000 0.270 168 T C 1.923 176.376 174.700 -0.411 0.000 1.088 168 T CA 1.568 63.504 62.100 -0.273 0.000 1.127 168 T CB -0.421 68.242 68.868 -0.342 0.000 0.883 168 T HN 0.520 nan 8.240 nan 0.000 0.493 169 H N -1.130 117.867 119.070 -0.122 0.000 2.592 169 H HA 0.377 4.933 4.556 -0.000 0.000 0.265 169 H C -0.035 174.862 175.328 -0.719 0.000 0.955 169 H CA 0.077 55.889 56.048 -0.393 0.000 1.175 169 H CB 0.290 29.741 29.762 -0.518 0.000 1.433 169 H HN 0.385 nan 8.280 nan 0.000 0.537 170 F N -0.234 119.645 119.950 -0.118 0.000 2.818 170 F HA 0.327 4.854 4.527 -0.000 0.000 0.369 170 F C 1.233 176.927 175.800 -0.177 0.000 1.327 170 F CA -0.432 57.325 58.000 -0.404 0.000 1.211 170 F CB 0.360 39.021 39.000 -0.565 0.000 1.036 170 F HN -0.125 nan 8.300 nan 0.000 0.510 171 R N 0.432 120.998 120.500 0.109 0.000 2.080 171 R HA -0.110 4.230 4.340 0.000 0.000 0.236 171 R C 2.384 178.803 176.300 0.198 0.000 1.137 171 R CA 1.604 57.781 56.100 0.128 0.000 0.943 171 R CB -0.755 29.601 30.300 0.094 0.000 0.846 171 R HN 0.486 nan 8.270 nan 0.000 0.431 172 G N 0.560 109.577 108.800 0.362 0.000 2.708 172 G HA2 -0.111 3.849 3.960 0.000 0.000 0.210 172 G HA3 -0.111 3.849 3.960 0.000 0.000 0.210 172 G C 0.173 175.290 174.900 0.362 0.000 1.141 172 G CA -0.226 45.068 45.100 0.322 0.000 0.788 172 G HN 0.045 nan 8.290 nan 0.000 0.531 173 L N 3.365 124.788 121.223 0.334 0.000 2.536 173 L HA 0.345 4.685 4.340 0.000 0.000 0.282 173 L C 0.686 177.629 176.870 0.122 0.000 1.147 173 L CA -0.195 54.784 54.840 0.232 0.000 0.936 173 L CB -0.400 41.655 42.059 -0.007 0.000 1.279 173 L HN 0.115 nan 8.230 nan 0.000 0.461 174 T N 0.571 115.204 114.554 0.131 0.000 2.932 174 T HA 0.304 4.654 4.350 0.000 0.000 0.289 174 T C 0.925 175.657 174.700 0.054 0.000 1.039 174 T CA -0.852 61.291 62.100 0.073 0.000 1.024 174 T CB 1.286 70.195 68.868 0.069 0.000 1.090 174 T HN 0.315 nan 8.240 nan 0.000 0.496 175 L N 1.329 122.568 121.223 0.026 0.000 2.189 175 L HA 0.037 4.377 4.340 0.000 0.000 0.214 175 L C 2.708 179.590 176.870 0.020 0.000 1.097 175 L CA 2.760 57.607 54.840 0.012 0.000 0.764 175 L CB -1.304 40.755 42.059 -0.000 0.000 0.900 175 L HN 1.031 nan 8.230 nan 0.000 0.436 176 E N -0.741 119.476 120.200 0.029 0.000 2.112 176 E HA -0.134 4.216 4.350 0.000 0.000 0.190 176 E C 2.031 178.653 176.600 0.036 0.000 0.979 176 E CA 1.183 57.599 56.400 0.027 0.000 0.814 176 E CB -0.963 28.753 29.700 0.026 0.000 0.762 176 E HN 0.506 nan 8.360 nan 0.000 0.460 177 L N -0.174 121.084 121.223 0.058 0.000 2.109 177 L HA 0.088 4.428 4.340 0.000 0.000 0.207 177 L C 2.449 179.362 176.870 0.072 0.000 1.086 177 L CA 1.312 56.199 54.840 0.077 0.000 0.760 177 L CB -0.127 42.013 42.059 0.133 0.000 0.910 177 L HN 0.359 nan 8.230 nan 0.000 0.437 178 L N -0.885 120.376 121.223 0.065 0.000 2.027 178 L HA -0.145 4.195 4.340 0.000 0.000 0.206 178 L C 2.374 179.254 176.870 0.017 0.000 1.074 178 L CA 1.770 56.635 54.840 0.043 0.000 0.745 178 L CB -0.960 41.114 42.059 0.025 0.000 0.898 178 L HN 0.481 nan 8.230 nan 0.000 0.433 179 T N -3.810 110.752 114.554 0.012 0.000 3.067 179 T HA 0.151 4.501 4.350 0.000 0.000 0.257 179 T C 1.643 176.345 174.700 0.003 0.000 1.105 179 T CA 0.546 62.646 62.100 0.001 0.000 1.104 179 T CB 0.173 69.039 68.868 -0.003 0.000 0.925 179 T HN 0.237 nan 8.240 nan 0.000 0.498 180 A N 1.195 124.022 122.820 0.011 0.000 2.132 180 A HA 0.393 4.713 4.320 0.000 0.000 0.213 180 A C 1.533 179.122 177.584 0.009 0.000 1.154 180 A CA 0.089 52.131 52.037 0.009 0.000 0.753 180 A CB -0.364 18.644 19.000 0.013 0.000 0.826 180 A HN 0.457 nan 8.150 nan 0.000 0.469 181 S N 0.137 115.845 115.700 0.013 0.000 2.510 181 S HA 0.453 4.923 4.470 0.000 0.000 0.279 181 S C 0.631 175.229 174.600 -0.003 0.000 1.284 181 S CA 0.463 58.669 58.200 0.011 0.000 1.059 181 S CB 0.647 63.861 63.200 0.024 0.000 0.901 181 S HN 0.558 nan 8.310 nan 0.000 0.491 182 K N 2.366 122.762 120.400 -0.006 0.000 2.832 182 K HA 0.691 5.011 4.320 0.000 0.000 0.211 182 K C -0.066 176.522 176.600 -0.019 0.000 1.112 182 K CA 0.118 56.397 56.287 -0.013 0.000 1.108 182 K CB 0.337 32.830 32.500 -0.011 0.000 0.899 182 K HN 0.947 nan 8.250 nan 0.000 0.464 183 A N 1.346 124.152 122.820 -0.022 0.000 2.356 183 A HA 0.763 5.083 4.320 0.000 0.000 0.310 183 A C -2.882 174.668 177.584 -0.056 0.000 1.075 183 A CA -1.646 50.373 52.037 -0.031 0.000 0.746 183 A CB 0.874 19.864 19.000 -0.017 0.000 1.221 183 A HN 0.260 nan 8.150 nan 0.000 0.443 184 P HA 0.076 nan 4.420 nan 0.000 0.266 184 P C 0.917 178.102 177.300 -0.191 0.000 1.193 184 P CA -0.128 62.921 63.100 -0.085 0.000 0.770 184 P CB 0.491 32.173 31.700 -0.030 0.000 0.836 185 L N 1.473 122.494 121.223 -0.336 0.000 2.017 185 L HA -0.224 4.116 4.340 0.000 0.000 0.208 185 L C 1.970 178.166 176.870 -1.123 0.000 1.073 185 L CA 1.674 56.082 54.840 -0.721 0.000 0.745 185 L CB -0.703 40.880 42.059 -0.793 0.000 0.894 185 L HN 0.461 nan 8.230 nan 0.000 0.432 186 Y N 0.163 120.116 120.300 -0.579 0.000 2.274 186 Y HA -0.156 4.394 4.550 0.000 0.000 0.290 186 Y C 2.549 178.350 175.900 -0.165 0.000 1.145 186 Y CA 1.223 59.110 58.100 -0.357 0.000 1.203 186 Y CB -1.138 37.249 38.460 -0.123 0.000 0.984 186 Y HN 0.116 nan 8.280 nan 0.000 0.533 187 G N -0.532 108.262 108.800 -0.010 0.000 2.408 187 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 187 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 187 G C 1.670 176.605 174.900 0.058 0.000 1.150 187 G CA 0.846 45.965 45.100 0.031 0.000 0.776 187 G HN 0.369 nan 8.290 nan 0.000 0.542 188 L N -0.240 120.981 121.223 -0.003 0.000 2.046 188 L HA 0.109 4.449 4.340 0.000 0.000 0.208 188 L C 2.416 179.547 176.870 0.435 0.000 1.077 188 L CA 1.517 56.440 54.840 0.138 0.000 0.747 188 L CB -0.465 41.653 42.059 0.098 0.000 0.896 188 L HN 0.140 nan 8.230 nan 0.000 0.432 189 F N 0.332 120.492 119.950 0.350 0.000 2.186 189 F HA -0.107 4.420 4.527 0.000 0.000 0.299 189 F C 2.481 178.524 175.800 0.405 0.000 1.090 189 F CA 1.044 59.352 58.000 0.513 0.000 1.307 189 F CB -1.119 38.145 39.000 0.440 0.000 1.019 189 F HN 0.258 nan 8.300 nan 0.000 0.489 190 E N -0.139 120.322 120.200 0.435 0.000 2.028 190 E HA -0.121 4.229 4.350 0.000 0.000 0.190 190 E C 2.304 179.020 176.600 0.193 0.000 0.984 190 E CA 1.607 58.171 56.400 0.273 0.000 0.800 190 E CB -0.216 29.593 29.700 0.183 0.000 0.758 190 E HN 0.223 nan 8.360 nan 0.000 0.448 191 S N 0.673 116.464 115.700 0.151 0.000 2.395 191 S HA -0.106 4.364 4.470 0.000 0.000 0.225 191 S C 1.904 176.507 174.600 0.005 0.000 1.027 191 S CA 0.928 59.167 58.200 0.066 0.000 0.965 191 S CB 0.016 63.241 63.200 0.041 0.000 0.812 191 S HN 0.118 nan 8.310 nan 0.000 0.482 192 E N 0.107 120.299 120.200 -0.013 0.000 2.276 192 E HA 0.197 4.547 4.350 0.000 0.000 0.193 192 E C 0.652 176.923 176.600 -0.549 0.000 0.983 192 E CA 0.617 56.829 56.400 -0.313 0.000 0.861 192 E CB 0.056 29.515 29.700 -0.402 0.000 0.817 192 E HN 0.495 nan 8.360 nan 0.000 0.485 193 F N -1.450 118.574 119.950 0.123 0.000 2.767 193 F HA 0.369 4.896 4.527 0.000 0.000 0.323 193 F C 1.409 177.210 175.800 0.002 0.000 1.091 193 F CA 0.243 58.267 58.000 0.039 0.000 1.192 193 F CB 1.103 40.107 39.000 0.007 0.000 1.056 193 F HN 0.088 nan 8.300 nan 0.000 0.571 194 G N 1.440 110.343 108.800 0.171 0.000 2.203 194 G HA2 -0.267 3.693 3.960 0.000 0.000 0.263 194 G HA3 -0.267 3.693 3.960 0.000 0.000 0.263 194 G C -0.142 174.844 174.900 0.144 0.000 1.012 194 G CA 0.376 45.550 45.100 0.124 0.000 0.749 194 G HN 0.183 nan 8.290 nan 0.000 0.512 195 V N 1.365 121.408 119.914 0.214 0.000 2.318 195 V HA 0.580 4.700 4.120 0.000 0.000 0.271 195 V C 0.588 176.862 176.094 0.301 0.000 1.030 195 V CA 0.058 62.489 62.300 0.218 0.000 0.844 195 V CB 1.222 33.164 31.823 0.198 0.000 1.015 195 V HN 0.419 nan 8.190 nan 0.000 0.460 199 R N 0.120 120.738 120.500 0.196 0.000 2.710 199 R HA 0.788 5.128 4.340 0.000 0.000 0.270 199 R C -1.556 174.838 176.300 0.157 0.000 1.021 199 R CA 0.314 56.532 56.100 0.198 0.000 0.889 199 R CB 2.219 32.561 30.300 0.070 0.000 1.243 199 R HN 0.417 nan 8.270 nan 0.000 0.464 200 A N 2.173 124.915 122.820 -0.129 0.000 2.486 200 A HA 0.527 4.847 4.320 0.000 0.000 0.300 200 A C -1.818 175.692 177.584 -0.123 0.000 1.048 200 A CA -0.787 51.058 52.037 -0.320 0.000 0.696 200 A CB 1.789 20.124 19.000 -1.108 0.000 1.278 200 A HN 0.634 nan 8.150 nan 0.000 0.405 201 D N 1.605 122.008 120.400 0.005 0.000 2.308 201 D HA 0.529 5.169 4.640 0.000 0.000 0.242 201 D C -0.562 175.729 176.300 -0.015 0.000 1.059 201 D CA 0.177 54.191 54.000 0.023 0.000 0.830 201 D CB 1.681 42.547 40.800 0.111 0.000 1.161 201 D HN 0.587 nan 8.370 nan 0.000 0.494 202 E N 1.126 121.309 120.200 -0.028 0.000 2.312 202 E HA 0.478 4.828 4.350 0.000 0.000 0.267 202 E C -0.612 175.963 176.600 -0.042 0.000 0.894 202 E CA -0.907 55.473 56.400 -0.033 0.000 0.773 202 E CB 2.577 32.260 29.700 -0.029 0.000 1.241 202 E HN 0.045 nan 8.360 nan 0.000 0.432 203 K N 1.995 122.365 120.400 -0.049 0.000 2.463 203 K HA 0.426 4.746 4.320 0.000 0.000 0.255 203 K C -1.364 175.181 176.600 -0.092 0.000 0.942 203 K CA -0.699 55.551 56.287 -0.062 0.000 0.814 203 K CB 1.265 33.741 32.500 -0.040 0.000 1.122 203 K HN 0.155 nan 8.250 nan 0.000 0.425 204 L N 3.118 124.262 121.223 -0.133 0.000 2.329 204 L HA 0.564 4.904 4.340 0.000 0.000 0.279 204 L C -0.233 176.560 176.870 -0.129 0.000 1.014 204 L CA -0.328 54.403 54.840 -0.181 0.000 0.814 204 L CB 1.482 43.349 42.059 -0.321 0.000 1.257 204 L HN 0.500 nan 8.230 nan 0.000 0.424 205 R N 1.208 121.643 120.500 -0.109 0.000 2.739 205 R HA 0.889 5.229 4.340 0.000 0.000 0.271 205 R C -1.302 174.961 176.300 -0.061 0.000 1.010 205 R CA -1.011 55.045 56.100 -0.073 0.000 0.897 205 R CB 1.982 32.254 30.300 -0.045 0.000 1.236 205 R HN 0.671 nan 8.270 nan 0.000 0.466 206 A N 1.235 124.029 122.820 -0.044 0.000 2.292 206 A HA 0.697 5.017 4.320 0.000 0.000 0.319 206 A C -0.378 177.199 177.584 -0.013 0.000 1.206 206 A CA -0.574 51.447 52.037 -0.026 0.000 0.835 206 A CB 0.882 19.868 19.000 -0.023 0.000 1.164 206 A HN 0.526 nan 8.150 nan 0.000 0.505 207 V N -0.789 119.125 119.914 -0.001 0.000 3.078 207 V HA 0.918 5.038 4.120 0.000 0.000 0.311 207 V C 0.164 176.264 176.094 0.011 0.000 1.138 207 V CA -0.600 61.703 62.300 0.005 0.000 1.007 207 V CB 1.246 33.077 31.823 0.012 0.000 1.045 207 V HN 1.737 nan 8.190 nan 0.000 0.432 208 A N 2.281 125.107 122.820 0.010 0.000 2.450 208 A HA 0.759 5.079 4.320 0.000 0.000 0.255 208 A C 0.839 178.433 177.584 0.016 0.000 1.096 208 A CA 0.186 52.230 52.037 0.011 0.000 0.778 208 A CB 0.047 19.052 19.000 0.008 0.000 1.031 208 A HN 2.388 nan 8.150 nan 0.000 0.494 209 A N 3.359 126.190 122.820 0.018 0.000 2.545 209 A HA 0.446 4.766 4.320 0.000 0.000 0.253 209 A C 1.069 178.663 177.584 0.017 0.000 1.074 209 A CA 0.482 52.531 52.037 0.020 0.000 0.760 209 A CB -0.650 18.361 19.000 0.019 0.000 1.005 209 A HN 1.835 nan 8.150 nan 0.000 0.506 210 S N 3.083 118.794 115.700 0.019 0.000 2.593 210 S HA 0.344 4.814 4.470 0.000 0.000 0.269 210 S C -1.788 172.820 174.600 0.014 0.000 1.334 210 S CA -0.804 57.406 58.200 0.016 0.000 1.015 210 S CB 0.495 63.708 63.200 0.020 0.000 0.912 210 S HN 0.447 nan 8.310 nan 0.000 0.541 211 P HA -0.132 nan 4.420 nan 0.000 0.217 211 P C 1.313 178.618 177.300 0.009 0.000 1.148 211 P CA 1.331 64.436 63.100 0.009 0.000 0.828 211 P CB 0.074 31.780 31.700 0.009 0.000 0.783 212 E N -0.997 119.210 120.200 0.011 0.000 2.107 212 E HA -0.118 4.232 4.350 0.000 0.000 0.191 212 E C 1.679 178.284 176.600 0.007 0.000 0.982 212 E CA 0.825 57.230 56.400 0.009 0.000 0.809 212 E CB -0.112 29.596 29.700 0.014 0.000 0.756 212 E HN 0.058 nan 8.360 nan 0.000 0.459 213 I N 0.700 121.276 120.570 0.011 0.000 2.585 213 I HA -0.034 4.136 4.170 0.000 0.000 0.254 213 I C 2.519 178.639 176.117 0.006 0.000 1.129 213 I CA 0.850 62.155 61.300 0.009 0.000 1.455 213 I CB -1.377 36.633 38.000 0.017 0.000 1.111 213 I HN 0.081 nan 8.210 nan 0.000 0.433 214 A N 2.730 125.556 122.820 0.009 0.000 1.884 214 A HA -0.169 4.151 4.320 0.000 0.000 0.219 214 A C 0.015 177.603 177.584 0.007 0.000 1.197 214 A CA 2.273 54.316 52.037 0.010 0.000 0.637 214 A CB -2.263 16.743 19.000 0.010 0.000 0.827 214 A HN 0.320 nan 8.150 nan 0.000 0.450 215 P HA -0.056 nan 4.420 nan 0.000 0.226 215 P C 1.190 178.490 177.300 -0.000 0.000 1.153 215 P CA 0.784 63.886 63.100 0.003 0.000 0.777 215 P CB -0.151 31.550 31.700 0.001 0.000 0.794 216 L N -1.523 119.698 121.223 -0.004 0.000 2.492 216 L HA 0.074 4.414 4.340 0.000 0.000 0.223 216 L C 2.097 178.960 176.870 -0.011 0.000 1.132 216 L CA 0.624 55.457 54.840 -0.011 0.000 0.850 216 L CB -0.395 41.653 42.059 -0.018 0.000 0.966 216 L HN -0.082 nan 8.230 nan 0.000 0.454 217 L N -0.753 120.468 121.223 -0.003 0.000 2.766 217 L HA 0.325 4.665 4.340 0.000 0.000 0.242 217 L C 1.203 178.081 176.870 0.013 0.000 1.136 217 L CA 0.097 54.938 54.840 0.001 0.000 0.933 217 L CB 0.314 42.375 42.059 0.004 0.000 1.241 217 L HN 0.299 nan 8.230 nan 0.000 0.522 218 G N 1.643 110.451 108.800 0.012 0.000 2.249 218 G HA2 -0.234 3.726 3.960 0.000 0.000 0.273 218 G HA3 -0.234 3.726 3.960 0.000 0.000 0.273 218 G C 0.081 174.992 174.900 0.018 0.000 1.036 218 G CA 0.478 45.588 45.100 0.017 0.000 0.824 218 G HN 0.294 nan 8.290 nan 0.000 0.504 219 V N -3.870 116.052 119.914 0.015 0.000 3.046 219 V HA 0.948 5.068 4.120 0.000 0.000 0.316 219 V C 0.081 176.182 176.094 0.012 0.000 1.104 219 V CA -1.486 60.822 62.300 0.014 0.000 1.006 219 V CB 1.887 33.718 31.823 0.014 0.000 1.058 219 V HN 0.281 nan 8.190 nan 0.000 0.440 220 E N 2.292 122.499 120.200 0.011 0.000 2.360 220 E HA 0.418 4.768 4.350 0.000 0.000 0.269 220 E C -2.664 173.941 176.600 0.010 0.000 1.022 220 E CA -1.971 54.435 56.400 0.009 0.000 0.887 220 E CB -0.420 29.285 29.700 0.009 0.000 0.990 220 E HN 0.596 nan 8.360 nan 0.000 0.426 221 P HA 0.030 nan 4.420 nan 0.000 0.264 221 P C 0.835 178.140 177.300 0.009 0.000 1.183 221 P CA 1.038 64.144 63.100 0.009 0.000 0.763 221 P CB 0.631 32.337 31.700 0.008 0.000 0.807 222 G N 1.826 110.632 108.800 0.010 0.000 2.254 222 G HA2 -0.241 3.719 3.960 0.000 0.000 0.225 222 G HA3 -0.241 3.719 3.960 0.000 0.000 0.225 222 G C 0.382 175.287 174.900 0.009 0.000 1.003 222 G CA -0.116 44.989 45.100 0.008 0.000 0.622 222 G HN 0.751 nan 8.290 nan 0.000 0.507 223 R N 2.397 122.903 120.500 0.010 0.000 2.538 223 R HA 0.431 4.771 4.340 0.000 0.000 0.282 223 R C -2.368 173.940 176.300 0.013 0.000 1.009 223 R CA -1.011 55.095 56.100 0.011 0.000 1.063 223 R CB 0.035 30.342 30.300 0.012 0.000 0.945 223 R HN 0.185 nan 8.270 nan 0.000 0.414 224 P HA 0.063 nan 4.420 nan 0.000 0.267 224 P C -0.945 176.370 177.300 0.025 0.000 1.209 224 P CA 0.319 63.427 63.100 0.014 0.000 0.763 224 P CB 0.564 32.270 31.700 0.009 0.000 0.816 225 L N 3.029 124.271 121.223 0.032 0.000 2.354 225 L HA 0.497 4.837 4.340 0.000 0.000 0.269 225 L C -0.163 176.735 176.870 0.047 0.000 1.005 225 L CA -1.314 53.559 54.840 0.055 0.000 0.819 225 L CB 1.849 43.946 42.059 0.064 0.000 1.311 225 L HN 0.181 nan 8.230 nan 0.000 0.423 226 L N 2.479 123.743 121.223 0.069 0.000 2.281 226 L HA 0.294 4.634 4.340 0.000 0.000 0.285 226 L C -0.093 176.797 176.870 0.033 0.000 1.074 226 L CA 0.397 55.240 54.840 0.005 0.000 0.817 226 L CB 1.088 43.111 42.059 -0.059 0.000 1.168 226 L HN 0.603 nan 8.230 nan 0.000 0.434 227 Q N 4.005 123.801 119.800 -0.007 0.000 2.303 227 Q HA 0.498 4.838 4.340 0.000 0.000 0.257 227 Q C -1.581 174.390 176.000 -0.048 0.000 0.941 227 Q CA -0.625 55.191 55.803 0.022 0.000 0.931 227 Q CB 1.263 30.014 28.738 0.021 0.000 1.215 227 Q HN 0.605 nan 8.270 nan 0.000 0.437 228 V N 4.993 124.901 119.914 -0.010 0.000 2.313 228 V HA 0.229 4.349 4.120 0.000 0.000 0.278 228 V C -0.791 175.332 176.094 0.047 0.000 1.017 228 V CA -0.793 61.478 62.300 -0.049 0.000 0.823 228 V CB 1.388 33.143 31.823 -0.114 0.000 1.010 228 V HN 0.782 nan 8.190 nan 0.000 0.443 229 D N 4.782 125.192 120.400 0.016 0.000 2.317 229 D HA 0.348 4.988 4.640 0.000 0.000 0.234 229 D C 0.027 176.340 176.300 0.022 0.000 1.112 229 D CA -0.089 53.933 54.000 0.037 0.000 0.840 229 D CB 1.704 42.511 40.800 0.013 0.000 1.078 229 D HN 0.409 nan 8.370 nan 0.000 0.486 230 R N 2.888 123.414 120.500 0.044 0.000 2.562 230 R HA 0.596 4.936 4.340 0.000 0.000 0.298 230 R C -0.893 175.404 176.300 -0.005 0.000 0.961 230 R CA -0.643 55.462 56.100 0.009 0.000 0.881 230 R CB 1.067 31.384 30.300 0.028 0.000 1.159 230 R HN 0.347 nan 8.270 nan 0.000 0.450 231 I N 2.517 123.054 120.570 -0.054 0.000 2.406 231 I HA 0.270 4.440 4.170 0.000 0.000 0.290 231 I C -0.458 175.509 176.117 -0.250 0.000 0.999 231 I CA -0.610 60.595 61.300 -0.159 0.000 1.124 231 I CB 2.255 40.136 38.000 -0.198 0.000 1.289 231 I HN 0.525 nan 8.210 nan 0.000 0.441 232 S N 4.977 120.526 115.700 -0.253 0.000 2.475 232 S HA 0.626 5.096 4.470 0.000 0.000 0.298 232 S C -1.004 173.418 174.600 -0.297 0.000 1.119 232 S CA -0.542 57.577 58.200 -0.134 0.000 1.085 232 S CB 0.932 64.244 63.200 0.186 0.000 1.028 232 S HN 0.296 nan 8.310 nan 0.000 0.489 233 Y N 0.553 120.889 120.300 0.060 0.000 2.429 233 Y HA 0.566 5.116 4.550 0.000 0.000 0.342 233 Y C 0.916 176.820 175.900 0.006 0.000 1.004 233 Y CA -0.651 57.467 58.100 0.031 0.000 1.075 233 Y CB 1.738 40.194 38.460 -0.008 0.000 1.214 233 Y HN 0.573 nan 8.280 nan 0.000 0.455 234 T N 0.499 115.128 114.554 0.124 0.000 2.892 234 T HA 0.375 4.725 4.350 0.000 0.000 0.280 234 T C -0.790 173.871 174.700 -0.064 0.000 1.004 234 T CA -0.519 61.583 62.100 0.003 0.000 0.950 234 T CB 0.257 69.175 68.868 0.084 0.000 1.309 234 T HN 0.368 nan 8.240 nan 0.000 0.592 235 Y N 0.660 121.013 120.300 0.088 0.000 2.810 235 Y HA 0.310 4.860 4.550 -0.000 0.000 0.332 235 Y C 1.746 177.680 175.900 0.057 0.000 1.243 235 Y CA 1.319 59.456 58.100 0.062 0.000 1.537 235 Y CB -0.149 38.336 38.460 0.041 0.000 1.265 235 Y HN 0.924 nan 8.280 nan 0.000 0.572 236 G N 0.554 109.467 108.800 0.188 0.000 2.131 236 G HA2 -0.104 3.856 3.960 0.000 0.000 0.223 236 G HA3 -0.104 3.856 3.960 0.000 0.000 0.223 236 G C 0.230 175.183 174.900 0.088 0.000 0.990 236 G CA 0.506 45.678 45.100 0.121 0.000 0.671 236 G HN 1.572 nan 8.290 nan 0.000 0.521 237 D N -1.812 118.631 120.400 0.071 0.000 2.837 237 D HA -0.160 4.480 4.640 0.000 0.000 0.230 237 D C 0.512 176.931 176.300 0.198 0.000 1.152 237 D CA 2.229 56.250 54.000 0.034 0.000 0.736 237 D CB -1.554 39.217 40.800 -0.048 0.000 1.084 237 D HN 1.114 nan 8.370 nan 0.000 0.429 238 R N 0.805 121.444 120.500 0.230 0.000 2.202 238 R HA 0.540 4.880 4.340 0.000 0.000 0.334 238 R C -2.011 174.423 176.300 0.223 0.000 1.036 238 R CA -1.349 54.878 56.100 0.211 0.000 0.878 238 R CB 1.385 31.754 30.300 0.115 0.000 1.067 238 R HN 0.393 nan 8.270 nan 0.000 0.457 242 V N 4.329 124.303 119.914 0.099 0.000 2.417 242 V HA 0.579 4.699 4.120 0.000 0.000 0.291 242 V C -0.033 176.240 176.094 0.299 0.000 1.024 242 V CA -0.526 61.862 62.300 0.147 0.000 0.861 242 V CB 1.497 33.385 31.823 0.108 0.000 0.985 242 V HN 0.547 nan 8.190 nan 0.000 0.436 243 R N 4.153 124.789 120.500 0.226 0.000 2.502 243 R HA 0.538 4.878 4.340 0.000 0.000 0.300 243 R C -0.626 175.809 176.300 0.225 0.000 0.984 243 R CA -0.752 55.484 56.100 0.227 0.000 0.882 243 R CB 1.427 31.834 30.300 0.178 0.000 1.180 243 R HN 0.765 nan 8.270 nan 0.000 0.444 244 R N 2.767 123.432 120.500 0.275 0.000 2.265 244 R HA 0.440 4.780 4.340 0.000 0.000 0.328 244 R C -0.948 175.456 176.300 0.173 0.000 0.969 244 R CA -0.359 55.874 56.100 0.222 0.000 0.832 244 R CB 1.544 32.005 30.300 0.269 0.000 1.139 244 R HN 0.731 nan 8.270 nan 0.000 0.457 245 G N 4.401 113.326 108.800 0.209 0.000 2.415 245 G HA2 0.512 4.472 3.960 0.000 0.000 0.327 245 G HA3 0.512 4.472 3.960 0.000 0.000 0.327 245 G C -1.115 173.976 174.900 0.318 0.000 1.182 245 G CA -0.703 44.560 45.100 0.271 0.000 0.924 245 G HN 0.482 nan 8.290 nan 0.000 0.470 246 L N 1.952 123.303 121.223 0.214 0.000 2.319 246 L HA 0.402 4.742 4.340 0.000 0.000 0.281 246 L C -1.131 175.849 176.870 0.183 0.000 1.005 246 L CA -0.872 54.095 54.840 0.212 0.000 0.828 246 L CB 1.468 43.585 42.059 0.097 0.000 1.227 246 L HN 0.432 nan 8.230 nan 0.000 0.415 247 Y N 3.475 123.789 120.300 0.022 0.000 2.341 247 Y HA 0.424 4.974 4.550 0.000 0.000 0.337 247 Y C -0.156 175.762 175.900 0.029 0.000 1.014 247 Y CA -0.918 57.198 58.100 0.028 0.000 1.111 247 Y CB 1.843 40.336 38.460 0.054 0.000 1.194 247 Y HN 0.340 nan 8.280 nan 0.000 0.462 248 L N 4.058 125.365 121.223 0.140 0.000 2.265 248 L HA 0.409 4.749 4.340 0.000 0.000 0.288 248 L C 0.669 177.626 176.870 0.145 0.000 1.058 248 L CA 0.090 54.993 54.840 0.105 0.000 0.809 248 L CB 0.722 42.814 42.059 0.055 0.000 1.179 248 L HN 0.758 nan 8.230 nan 0.000 0.429 249 T N -1.218 113.412 114.554 0.127 0.000 3.268 249 T HA 0.280 4.630 4.350 0.000 0.000 0.258 249 T C 0.440 175.184 174.700 0.074 0.000 0.966 249 T CA -0.461 61.729 62.100 0.151 0.000 0.952 249 T CB -0.345 68.616 68.868 0.155 0.000 1.132 249 T HN 0.552 nan 8.240 nan 0.000 0.536 250 D N 1.067 121.457 120.400 -0.016 0.000 2.240 250 D HA 0.015 4.655 4.640 0.000 0.000 0.206 250 D C 1.444 177.572 176.300 -0.286 0.000 0.963 250 D CA 0.839 54.725 54.000 -0.190 0.000 0.863 250 D CB 0.127 40.744 40.800 -0.306 0.000 0.973 250 D HN 0.519 nan 8.370 nan 0.000 0.501 251 H N -2.000 117.139 119.070 0.116 0.000 2.986 251 H HA 0.212 4.768 4.556 0.000 0.000 0.267 251 H C -0.343 174.884 175.328 -0.169 0.000 1.072 251 H CA 0.062 56.114 56.048 0.007 0.000 1.202 251 H CB 0.681 30.468 29.762 0.041 0.000 1.535 251 H HN 0.115 nan 8.280 nan 0.000 0.522 252 Y N 1.166 121.557 120.300 0.151 0.000 2.477 252 Y HA 0.289 4.839 4.550 0.000 0.000 0.347 252 Y C 0.469 176.438 175.900 0.116 0.000 0.981 252 Y CA -1.137 57.008 58.100 0.075 0.000 1.033 252 Y CB 1.586 40.074 38.460 0.048 0.000 1.245 252 Y HN 0.114 nan 8.280 nan 0.000 0.455 253 H N -0.105 119.099 119.070 0.224 0.000 2.812 253 H HA 0.356 4.912 4.556 0.000 0.000 0.355 253 H C -1.812 173.654 175.328 0.230 0.000 1.207 253 H CA -1.081 55.082 56.048 0.192 0.000 1.217 253 H CB 1.727 31.561 29.762 0.120 0.000 1.874 253 H HN 0.811 nan 8.280 nan 0.000 0.581 254 Y N 2.157 122.555 120.300 0.165 0.000 2.367 254 Y HA 0.232 4.782 4.550 0.000 0.000 0.342 254 Y C 0.204 176.203 175.900 0.164 0.000 0.979 254 Y CA -0.965 57.178 58.100 0.072 0.000 1.161 254 Y CB 0.622 39.053 38.460 -0.049 0.000 1.155 254 Y HN 0.691 nan 8.280 nan 0.000 0.503 255 R N 4.018 124.552 120.500 0.056 0.000 2.297 255 R HA 0.487 4.827 4.340 0.000 0.000 0.308 255 R C -1.536 174.796 176.300 0.053 0.000 1.029 255 R CA -0.709 55.479 56.100 0.147 0.000 0.929 255 R CB 0.919 31.282 30.300 0.105 0.000 1.046 255 R HN 0.636 nan 8.270 nan 0.000 0.461 256 N N 1.194 119.988 118.700 0.157 0.000 2.369 256 N HA 0.231 4.971 4.740 0.000 0.000 0.287 256 N C -1.878 173.691 175.510 0.099 0.000 1.067 256 N CA -0.495 52.643 53.050 0.147 0.000 0.888 256 N CB 2.666 41.310 38.487 0.263 0.000 1.616 256 N HN 0.645 nan 8.380 nan 0.000 0.482 257 S N 2.566 118.310 115.700 0.073 0.000 2.451 257 S HA 0.609 5.079 4.470 0.000 0.000 0.301 257 S C -0.606 174.024 174.600 0.050 0.000 1.116 257 S CA -0.724 57.509 58.200 0.055 0.000 1.093 257 S CB 0.492 63.719 63.200 0.044 0.000 1.017 257 S HN 0.375 nan 8.310 nan 0.000 0.482 258 L N 3.303 124.550 121.223 0.041 0.000 2.322 258 L HA 0.541 4.881 4.340 0.000 0.000 0.281 258 L C 0.226 177.111 176.870 0.024 0.000 1.014 258 L CA -0.944 53.915 54.840 0.032 0.000 0.815 258 L CB 1.029 43.104 42.059 0.028 0.000 1.247 258 L HN 0.527 nan 8.230 nan 0.000 0.421 259 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 0.016 0.000 0.885 259 N CB 0.000 38.496 38.487 0.016 0.000 1.341 259 N HN 0.000 nan 8.380 nan 0.000 0.667