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 1rho_1_B DATA FIRST_RESID 59 DATA SEQUENCE VAVSADPNVP NVVVTGLTLV CSSAPGPLEL DLTGDLESFK KQSFVLKEGV DATA SEQUENCE EYRIKISFRV NREIVSGXKY IEHTYRKGVK IDKTDYXVGS YGPRAEEYEF DATA SEQUENCE LTPVEEAPKG XLARGSYSIK SRFTDDDKTD HLSWEWNLTI KKDWK 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 59 V HA 0.000 nan 4.120 nan 0.000 0.244 59 V C 0.000 176.110 176.094 0.027 0.000 1.182 59 V CA 0.000 62.316 62.300 0.027 0.000 1.235 59 V CB 0.000 31.849 31.823 0.043 0.000 1.184 60 A N 0.506 123.345 122.820 0.032 0.000 2.466 60 A HA 0.474 4.795 4.320 0.001 0.000 0.238 60 A C 0.942 178.537 177.584 0.018 0.000 1.074 60 A CA 0.964 53.020 52.037 0.032 0.000 0.774 60 A CB 0.753 19.775 19.000 0.035 0.000 1.015 60 A HN 0.460 nan 8.150 nan 0.000 0.498 61 V N 1.096 121.021 119.914 0.019 0.000 2.599 61 V HA 0.129 4.250 4.120 0.001 0.000 0.237 61 V C 1.205 177.306 176.094 0.012 0.000 1.081 61 V CA 1.518 63.823 62.300 0.009 0.000 1.107 61 V CB -0.207 31.617 31.823 0.003 0.000 0.808 61 V HN 0.774 nan 8.190 nan 0.000 0.486 62 S N -0.898 114.813 115.700 0.019 0.000 2.513 62 S HA 0.704 5.175 4.470 0.001 0.000 0.299 62 S C 0.419 175.033 174.600 0.023 0.000 1.087 62 S CA 0.063 58.274 58.200 0.018 0.000 1.012 62 S CB 1.814 65.025 63.200 0.018 0.000 1.044 62 S HN 0.399 nan 8.310 nan 0.000 0.485 63 A N 2.718 125.550 122.820 0.019 0.000 2.308 63 A HA 0.291 4.612 4.320 0.001 0.000 0.217 63 A C 0.255 177.852 177.584 0.021 0.000 1.216 63 A CA -0.058 51.992 52.037 0.021 0.000 0.864 63 A CB -0.310 18.701 19.000 0.017 0.000 0.902 63 A HN 0.754 nan 8.150 nan 0.000 0.499 64 D N 0.782 121.194 120.400 0.021 0.000 2.380 64 D HA 0.264 4.904 4.640 0.001 0.000 0.230 64 D C -1.504 174.812 176.300 0.027 0.000 1.154 64 D CA -1.918 52.094 54.000 0.021 0.000 0.859 64 D CB 1.246 42.056 40.800 0.018 0.000 1.045 64 D HN 0.077 nan 8.370 nan 0.000 0.495 65 P HA -0.038 nan 4.420 nan 0.000 0.242 65 P C 0.058 177.379 177.300 0.035 0.000 1.197 65 P CA 0.500 63.621 63.100 0.034 0.000 0.765 65 P CB 0.255 31.974 31.700 0.032 0.000 0.936 66 N N -0.649 118.069 118.700 0.030 0.000 2.376 66 N HA -0.005 4.736 4.740 0.001 0.000 0.177 66 N C 0.264 175.795 175.510 0.034 0.000 1.024 66 N CA 0.161 53.229 53.050 0.030 0.000 0.893 66 N CB -0.087 38.414 38.487 0.023 0.000 0.980 66 N HN -0.056 nan 8.380 nan 0.000 0.439 67 V N 4.000 123.934 119.914 0.034 0.000 2.479 67 V HA 0.108 4.229 4.120 0.001 0.000 0.281 67 V C -1.906 174.217 176.094 0.049 0.000 1.031 67 V CA -1.467 60.854 62.300 0.035 0.000 1.038 67 V CB 0.484 32.325 31.823 0.030 0.000 0.981 67 V HN 0.145 nan 8.190 nan 0.000 0.478 68 P HA -0.031 nan 4.420 nan 0.000 0.262 68 P C 0.684 178.033 177.300 0.081 0.000 1.182 68 P CA 0.364 63.510 63.100 0.077 0.000 0.761 68 P CB 0.534 32.283 31.700 0.081 0.000 0.795 69 N N 2.063 120.823 118.700 0.099 0.000 2.166 69 N HA -0.066 4.674 4.740 0.001 0.000 0.186 69 N C -0.195 175.368 175.510 0.088 0.000 1.019 69 N CA 0.721 53.828 53.050 0.096 0.000 0.856 69 N CB 0.228 38.782 38.487 0.112 0.000 0.993 69 N HN 0.167 nan 8.380 nan 0.000 0.426 70 V N 1.767 121.731 119.914 0.083 0.000 2.540 70 V HA 0.391 4.512 4.120 0.001 0.000 0.302 70 V C -0.611 175.531 176.094 0.081 0.000 1.035 70 V CA -0.708 61.613 62.300 0.035 0.000 0.873 70 V CB 1.858 33.517 31.823 -0.273 0.000 0.992 70 V HN -0.124 nan 8.190 nan 0.000 0.428 71 V N 5.138 125.093 119.914 0.068 0.000 2.380 71 V HA 0.331 4.452 4.120 0.001 0.000 0.286 71 V C -0.177 175.916 176.094 -0.001 0.000 1.015 71 V CA -0.672 61.651 62.300 0.038 0.000 0.834 71 V CB 1.710 33.544 31.823 0.017 0.000 1.009 71 V HN 0.605 nan 8.190 nan 0.000 0.428 72 V N 4.638 124.522 119.914 -0.049 0.000 2.405 72 V HA 0.136 4.257 4.120 0.001 0.000 0.264 72 V C 1.592 177.566 176.094 -0.201 0.000 1.048 72 V CA 0.703 62.894 62.300 -0.181 0.000 0.966 72 V CB 0.847 32.513 31.823 -0.262 0.000 1.015 72 V HN 1.050 nan 8.190 nan 0.000 0.477 73 T N 1.192 115.638 114.554 -0.179 0.000 3.044 73 T HA 0.376 4.726 4.350 0.001 0.000 0.255 73 T C 0.784 175.352 174.700 -0.219 0.000 1.073 73 T CA 0.563 62.562 62.100 -0.169 0.000 1.125 73 T CB 0.433 69.224 68.868 -0.128 0.000 0.908 73 T HN 0.976 nan 8.240 nan 0.000 0.480 74 G N 0.282 108.917 108.800 -0.274 0.000 2.547 74 G HA2 0.536 4.496 3.960 0.001 0.000 0.291 74 G HA3 0.536 4.496 3.960 0.001 0.000 0.291 74 G C -2.408 172.306 174.900 -0.309 0.000 1.471 74 G CA -0.985 43.937 45.100 -0.297 0.000 0.798 74 G HN 0.465 nan 8.290 nan 0.000 0.504 75 L N 0.626 121.662 121.223 -0.312 0.000 2.356 75 L HA 0.861 5.202 4.340 0.001 0.000 0.277 75 L C -0.579 176.158 176.870 -0.223 0.000 0.996 75 L CA -0.314 54.380 54.840 -0.243 0.000 0.822 75 L CB 2.214 44.113 42.059 -0.266 0.000 1.256 75 L HN 0.598 nan 8.230 nan 0.000 0.413 76 T N 5.133 119.576 114.554 -0.185 0.000 2.861 76 T HA 0.498 4.849 4.350 0.001 0.000 0.287 76 T C -0.959 173.647 174.700 -0.156 0.000 1.003 76 T CA -0.489 61.498 62.100 -0.188 0.000 0.977 76 T CB 1.751 70.527 68.868 -0.153 0.000 0.996 76 T HN 0.248 nan 8.240 nan 0.000 0.448 77 L N 3.407 124.506 121.223 -0.207 0.000 2.259 77 L HA 0.367 4.708 4.340 0.001 0.000 0.288 77 L C -0.142 176.696 176.870 -0.053 0.000 1.051 77 L CA -0.460 54.327 54.840 -0.089 0.000 0.824 77 L CB 0.836 42.756 42.059 -0.231 0.000 1.206 77 L HN 0.514 nan 8.230 nan 0.000 0.429 78 V N 3.330 123.260 119.914 0.027 0.000 2.364 78 V HA 0.103 4.224 4.120 0.001 0.000 0.252 78 V C 0.305 176.444 176.094 0.076 0.000 1.075 78 V CA -0.225 62.080 62.300 0.008 0.000 1.033 78 V CB 0.455 32.269 31.823 -0.016 0.000 1.116 78 V HN 0.847 nan 8.190 nan 0.000 0.488 79 C N 4.604 123.926 119.300 0.037 0.000 2.383 79 C HA 0.412 4.873 4.460 0.001 0.000 0.330 79 C C 1.791 176.779 174.990 -0.003 0.000 1.168 79 C CA -0.216 58.850 59.018 0.080 0.000 1.374 79 C CB 0.895 28.713 27.740 0.130 0.000 2.014 79 C HN 0.941 nan 8.230 nan 0.000 0.439 80 S N 2.567 118.275 115.700 0.014 0.000 2.370 80 S HA -0.152 4.319 4.470 0.001 0.000 0.226 80 S C 1.919 176.478 174.600 -0.069 0.000 1.033 80 S CA 2.005 60.190 58.200 -0.025 0.000 1.011 80 S CB -0.075 63.127 63.200 0.004 0.000 0.852 80 S HN 0.899 nan 8.310 nan 0.000 0.457 81 S N 1.845 117.530 115.700 -0.025 0.000 2.423 81 S HA 0.217 4.687 4.470 0.001 0.000 0.231 81 S C 1.060 175.352 174.600 -0.513 0.000 1.014 81 S CA 0.456 58.610 58.200 -0.077 0.000 0.965 81 S CB -0.406 62.934 63.200 0.233 0.000 0.785 81 S HN 0.648 nan 8.310 nan 0.000 0.495 82 A N 2.819 125.246 122.820 -0.654 0.000 2.546 82 A HA 0.278 4.598 4.320 0.001 0.000 0.243 82 A C -1.104 176.057 177.584 -0.705 0.000 1.063 82 A CA -0.843 50.539 52.037 -1.092 0.000 0.757 82 A CB -0.071 18.591 19.000 -0.563 0.000 0.991 82 A HN 0.209 nan 8.150 nan 0.000 0.503 83 P HA 0.212 nan 4.420 nan 0.000 0.249 83 P C 0.587 177.746 177.300 -0.235 0.000 1.229 83 P CA 1.081 63.953 63.100 -0.380 0.000 0.788 83 P CB 0.432 31.943 31.700 -0.315 0.000 1.072 84 G N 0.165 108.825 108.800 -0.234 0.000 2.749 84 G HA2 0.541 4.502 3.960 0.001 0.000 0.300 84 G HA3 0.541 4.502 3.960 0.001 0.000 0.300 84 G C -3.082 171.732 174.900 -0.143 0.000 1.352 84 G CA -1.009 44.008 45.100 -0.138 0.000 0.789 84 G HN -0.196 nan 8.290 nan 0.000 0.509 85 P HA 0.510 nan 4.420 nan 0.000 0.277 85 P C -1.173 176.015 177.300 -0.187 0.000 1.240 85 P CA -0.332 62.694 63.100 -0.122 0.000 0.798 85 P CB 1.997 33.657 31.700 -0.067 0.000 0.979 86 L N 1.429 122.456 121.223 -0.325 0.000 2.725 86 L HA 0.358 4.699 4.340 0.001 0.000 0.270 86 L C 0.089 176.570 176.870 -0.648 0.000 1.422 86 L CA 0.078 54.453 54.840 -0.775 0.000 0.770 86 L CB -0.136 41.511 42.059 -0.686 0.000 1.081 86 L HN 0.483 nan 8.230 nan 0.000 0.527 87 E N 0.879 120.939 120.200 -0.233 0.000 2.248 87 E HA 0.622 4.972 4.350 0.001 0.000 0.267 87 E C -1.410 175.231 176.600 0.068 0.000 0.877 87 E CA -0.635 55.716 56.400 -0.082 0.000 0.759 87 E CB 1.946 31.587 29.700 -0.097 0.000 1.182 87 E HN 0.185 nan 8.360 nan 0.000 0.418 88 L N 2.857 124.021 121.223 -0.100 0.000 2.329 88 L HA 0.360 4.700 4.340 0.001 0.000 0.279 88 L C -0.376 176.334 176.870 -0.267 0.000 1.014 88 L CA -0.930 53.688 54.840 -0.371 0.000 0.814 88 L CB 1.643 43.197 42.059 -0.841 0.000 1.257 88 L HN 0.471 nan 8.230 nan 0.000 0.424 89 D N 3.183 123.533 120.400 -0.084 0.000 2.456 89 D HA 0.231 4.872 4.640 0.001 0.000 0.219 89 D C 0.686 177.033 176.300 0.078 0.000 1.126 89 D CA -0.175 53.822 54.000 -0.005 0.000 0.890 89 D CB 1.046 41.876 40.800 0.051 0.000 1.025 89 D HN 0.407 nan 8.370 nan 0.000 0.511 90 L N 2.568 123.726 121.223 -0.108 0.000 2.610 90 L HA -0.011 4.329 4.340 0.001 0.000 0.232 90 L C 2.074 178.897 176.870 -0.078 0.000 1.149 90 L CA 0.729 55.485 54.840 -0.140 0.000 0.872 90 L CB -0.374 41.392 42.059 -0.488 0.000 0.992 90 L HN 0.410 nan 8.230 nan 0.000 0.447 91 T N -3.923 110.602 114.554 -0.048 0.000 3.065 91 T HA 0.149 4.500 4.350 0.001 0.000 0.252 91 T C 1.124 175.815 174.700 -0.015 0.000 1.099 91 T CA 0.310 62.389 62.100 -0.035 0.000 1.063 91 T CB 0.102 68.947 68.868 -0.038 0.000 0.948 91 T HN 0.253 nan 8.240 nan 0.000 0.506 92 G N 0.429 109.233 108.800 0.005 0.000 2.574 92 G HA2 0.282 4.243 3.960 0.001 0.000 0.248 92 G HA3 0.282 4.243 3.960 0.001 0.000 0.248 92 G C -0.909 173.941 174.900 -0.083 0.000 1.422 92 G CA -0.632 44.458 45.100 -0.017 0.000 1.051 92 G HN 0.328 nan 8.290 nan 0.000 0.560 93 D N 0.205 120.509 120.400 -0.160 0.000 2.348 93 D HA 0.044 4.684 4.640 0.001 0.000 0.259 93 D C 1.177 177.173 176.300 -0.507 0.000 1.296 93 D CA -0.448 53.407 54.000 -0.241 0.000 0.931 93 D CB 0.975 41.656 40.800 -0.198 0.000 1.067 93 D HN -0.040 nan 8.370 nan 0.000 0.503 94 L N 4.080 125.103 121.223 -0.333 0.000 2.191 94 L HA -0.146 4.195 4.340 0.001 0.000 0.212 94 L C 2.272 178.965 176.870 -0.295 0.000 1.103 94 L CA 1.295 55.950 54.840 -0.309 0.000 0.769 94 L CB -0.338 41.736 42.059 0.024 0.000 0.908 94 L HN 0.434 nan 8.230 nan 0.000 0.438 95 E N -1.367 118.697 120.200 -0.227 0.000 2.285 95 E HA -0.017 4.334 4.350 0.001 0.000 0.194 95 E C 2.232 178.736 176.600 -0.159 0.000 0.997 95 E CA 0.665 56.990 56.400 -0.126 0.000 0.845 95 E CB -0.101 29.552 29.700 -0.078 0.000 0.782 95 E HN 0.360 nan 8.360 nan 0.000 0.491 96 S N 0.784 116.299 115.700 -0.308 0.000 2.447 96 S HA -0.049 4.421 4.470 0.001 0.000 0.233 96 S C 1.410 175.956 174.600 -0.089 0.000 1.006 96 S CA 0.460 58.530 58.200 -0.217 0.000 0.957 96 S CB -0.201 62.852 63.200 -0.245 0.000 0.773 96 S HN 0.168 nan 8.310 nan 0.000 0.507 97 F N 1.882 121.860 119.950 0.046 0.000 2.325 97 F HA 0.115 4.643 4.527 0.001 0.000 0.299 97 F C 1.955 177.789 175.800 0.057 0.000 1.090 97 F CA 0.197 58.228 58.000 0.052 0.000 1.392 97 F CB -0.687 38.388 39.000 0.125 0.000 1.053 97 F HN 0.127 nan 8.300 nan 0.000 0.521 98 K N 0.138 120.648 120.400 0.183 0.000 2.442 98 K HA -0.111 4.210 4.320 0.001 0.000 0.198 98 K C 1.577 178.219 176.600 0.070 0.000 1.044 98 K CA 0.851 57.206 56.287 0.113 0.000 0.948 98 K CB -0.057 32.480 32.500 0.062 0.000 0.762 98 K HN 0.219 nan 8.250 nan 0.000 0.472 99 K N 0.040 120.481 120.400 0.069 0.000 2.374 99 K HA 0.103 4.424 4.320 0.001 0.000 0.202 99 K C 0.316 176.952 176.600 0.062 0.000 1.040 99 K CA 0.053 56.369 56.287 0.049 0.000 1.085 99 K CB 0.778 33.296 32.500 0.029 0.000 0.873 99 K HN 0.135 nan 8.250 nan 0.000 0.539 100 Q N -0.320 119.533 119.800 0.088 0.000 2.207 100 Q HA 0.370 4.711 4.340 0.001 0.000 0.237 100 Q C -0.744 175.280 176.000 0.041 0.000 0.998 100 Q CA -0.498 55.350 55.803 0.076 0.000 0.951 100 Q CB 2.106 30.909 28.738 0.109 0.000 1.213 100 Q HN -0.122 nan 8.270 nan 0.000 0.499 101 S N -0.512 115.196 115.700 0.014 0.000 2.565 101 S HA 0.623 5.094 4.470 0.001 0.000 0.269 101 S C -2.053 172.617 174.600 0.117 0.000 1.153 101 S CA -0.610 57.607 58.200 0.029 0.000 0.835 101 S CB 0.707 63.962 63.200 0.090 0.000 1.122 101 S HN 0.368 nan 8.310 nan 0.000 0.462 102 F N 2.449 122.514 119.950 0.190 0.000 2.427 102 F HA 0.502 5.030 4.527 0.001 0.000 0.348 102 F C 0.068 175.953 175.800 0.141 0.000 1.125 102 F CA -1.194 56.910 58.000 0.175 0.000 0.989 102 F CB 1.518 40.658 39.000 0.233 0.000 1.165 102 F HN 0.274 nan 8.300 nan 0.000 0.442 103 V N 5.610 125.725 119.914 0.335 0.000 2.498 103 V HA 0.377 4.498 4.120 0.001 0.000 0.279 103 V C -0.390 175.799 176.094 0.159 0.000 1.048 103 V CA -0.412 62.010 62.300 0.203 0.000 0.967 103 V CB 1.446 33.386 31.823 0.196 0.000 0.988 103 V HN 0.449 nan 8.190 nan 0.000 0.473 104 L N 4.658 125.842 121.223 -0.064 0.000 2.408 104 L HA 0.510 4.851 4.340 0.001 0.000 0.268 104 L C -0.180 176.340 176.870 -0.584 0.000 0.986 104 L CA -0.404 54.253 54.840 -0.305 0.000 0.820 104 L CB 1.965 43.920 42.059 -0.172 0.000 1.303 104 L HN 0.654 nan 8.230 nan 0.000 0.411 105 K N 2.628 122.327 120.400 -1.168 0.000 2.237 105 K HA 0.239 4.559 4.320 0.001 0.000 0.270 105 K C -0.290 176.082 176.600 -0.381 0.000 1.015 105 K CA -0.372 55.398 56.287 -0.861 0.000 0.949 105 K CB 0.651 32.420 32.500 -1.219 0.000 0.976 105 K HN 0.722 nan 8.250 nan 0.000 0.472 106 E N 2.199 122.260 120.200 -0.231 0.000 2.414 106 E HA 0.097 4.448 4.350 0.001 0.000 0.263 106 E C 0.646 177.210 176.600 -0.060 0.000 1.000 106 E CA 0.174 56.511 56.400 -0.104 0.000 0.914 106 E CB 0.399 30.061 29.700 -0.064 0.000 0.948 106 E HN 0.864 nan 8.360 nan 0.000 0.444 107 G N 2.114 110.908 108.800 -0.009 0.000 2.363 107 G HA2 -0.388 3.572 3.960 0.001 0.000 0.238 107 G HA3 -0.388 3.572 3.960 0.001 0.000 0.238 107 G C 0.516 175.455 174.900 0.064 0.000 1.062 107 G CA 0.130 45.245 45.100 0.024 0.000 0.629 107 G HN 1.286 nan 8.290 nan 0.000 0.514 108 V N -0.159 119.798 119.914 0.073 0.000 2.814 108 V HA 0.409 4.530 4.120 0.001 0.000 0.307 108 V C 0.464 176.698 176.094 0.234 0.000 1.089 108 V CA 0.138 62.533 62.300 0.157 0.000 1.212 108 V CB 0.739 32.692 31.823 0.217 0.000 0.912 108 V HN 0.455 nan 8.190 nan 0.000 0.497 109 E N 4.461 124.777 120.200 0.193 0.000 2.331 109 E HA 0.564 4.915 4.350 0.001 0.000 0.272 109 E C -0.886 175.864 176.600 0.251 0.000 1.036 109 E CA -0.150 56.338 56.400 0.148 0.000 0.864 109 E CB 1.458 31.200 29.700 0.069 0.000 1.035 109 E HN 0.932 nan 8.360 nan 0.000 0.408 110 Y N -0.783 119.551 120.300 0.057 0.000 2.677 110 Y HA 0.543 5.094 4.550 0.001 0.000 0.334 110 Y C -1.134 174.784 175.900 0.030 0.000 1.196 110 Y CA -1.258 56.869 58.100 0.046 0.000 1.059 110 Y CB 1.048 39.552 38.460 0.073 0.000 1.315 110 Y HN 0.285 nan 8.280 nan 0.000 0.455 111 R N 1.386 121.921 120.500 0.059 0.000 2.873 111 R HA 0.765 5.105 4.340 0.001 0.000 0.264 111 R C -1.449 174.910 176.300 0.099 0.000 1.026 111 R CA -1.234 54.831 56.100 -0.060 0.000 1.002 111 R CB 2.440 32.682 30.300 -0.097 0.000 1.174 111 R HN 0.775 nan 8.270 nan 0.000 0.488 112 I N 1.553 122.120 120.570 -0.004 0.000 2.355 112 I HA 0.256 4.426 4.170 0.001 0.000 0.288 112 I C -0.096 175.941 176.117 -0.134 0.000 0.999 112 I CA -0.474 60.852 61.300 0.044 0.000 1.163 112 I CB 1.481 39.585 38.000 0.173 0.000 1.316 112 I HN 0.152 nan 8.210 nan 0.000 0.454 113 K N 7.554 127.886 120.400 -0.114 0.000 2.263 113 K HA 0.435 4.755 4.320 0.001 0.000 0.272 113 K C -1.083 175.450 176.600 -0.111 0.000 1.033 113 K CA -0.588 55.618 56.287 -0.136 0.000 0.884 113 K CB 0.997 33.427 32.500 -0.116 0.000 1.107 113 K HN 0.459 nan 8.250 nan 0.000 0.460 114 I N 3.445 123.988 120.570 -0.046 0.000 2.328 114 I HA 0.140 4.310 4.170 0.001 0.000 0.287 114 I C -0.053 176.094 176.117 0.050 0.000 1.012 114 I CA -0.471 60.796 61.300 -0.055 0.000 1.195 114 I CB 1.250 39.185 38.000 -0.109 0.000 1.350 114 I HN 0.406 nan 8.210 nan 0.000 0.464 115 S N 7.862 123.521 115.700 -0.068 0.000 2.452 115 S HA 0.695 5.166 4.470 0.001 0.000 0.284 115 S C -0.409 174.148 174.600 -0.072 0.000 1.171 115 S CA -0.452 57.687 58.200 -0.102 0.000 1.064 115 S CB 0.447 63.558 63.200 -0.149 0.000 0.967 115 S HN 0.434 nan 8.310 nan 0.000 0.484 116 F N 0.311 120.128 119.950 -0.222 0.000 2.613 116 F HA 0.739 5.267 4.527 0.001 0.000 0.310 116 F C -0.709 175.052 175.800 -0.065 0.000 1.085 116 F CA -1.445 56.418 58.000 -0.230 0.000 0.945 116 F CB 1.376 40.126 39.000 -0.416 0.000 1.298 116 F HN 0.339 nan 8.300 nan 0.000 0.455 117 R N 1.743 122.282 120.500 0.065 0.000 2.494 117 R HA 0.768 5.108 4.340 0.001 0.000 0.305 117 R C -1.941 174.464 176.300 0.174 0.000 0.959 117 R CA -0.894 55.223 56.100 0.029 0.000 0.864 117 R CB 2.140 32.423 30.300 -0.029 0.000 1.159 117 R HN 0.745 nan 8.270 nan 0.000 0.446 118 V N 4.876 124.938 119.914 0.247 0.000 2.347 118 V HA 0.197 4.317 4.120 0.001 0.000 0.280 118 V C 0.296 176.484 176.094 0.156 0.000 1.021 118 V CA -0.394 62.059 62.300 0.256 0.000 0.847 118 V CB 1.428 33.484 31.823 0.389 0.000 0.990 118 V HN 0.912 nan 8.190 nan 0.000 0.444 119 N N 3.100 121.864 118.700 0.106 0.000 2.368 119 N HA 0.105 4.846 4.740 0.001 0.000 0.178 119 N C 1.576 177.126 175.510 0.066 0.000 1.021 119 N CA 0.445 53.536 53.050 0.069 0.000 0.875 119 N CB 0.323 38.840 38.487 0.051 0.000 1.020 119 N HN 0.528 nan 8.380 nan 0.000 0.433 120 R N -0.471 120.074 120.500 0.074 0.000 2.276 120 R HA 0.279 4.620 4.340 0.001 0.000 0.195 120 R C -0.094 176.248 176.300 0.070 0.000 0.908 120 R CA 0.281 56.419 56.100 0.064 0.000 1.083 120 R CB 0.705 31.039 30.300 0.056 0.000 1.182 120 R HN 0.007 nan 8.270 nan 0.000 0.608 121 E N 0.241 120.491 120.200 0.083 0.000 2.393 121 E HA 0.389 4.740 4.350 0.001 0.000 0.273 121 E C -1.113 175.544 176.600 0.095 0.000 0.918 121 E CA -0.625 55.824 56.400 0.081 0.000 0.773 121 E CB 1.985 31.727 29.700 0.071 0.000 1.275 121 E HN -0.024 nan 8.360 nan 0.000 0.451 122 I N 2.050 122.670 120.570 0.083 0.000 2.683 122 I HA 0.048 4.219 4.170 0.001 0.000 0.286 122 I C -0.430 175.734 176.117 0.078 0.000 1.175 122 I CA -0.017 61.332 61.300 0.082 0.000 1.429 122 I CB 0.296 38.328 38.000 0.053 0.000 1.371 122 I HN 0.130 nan 8.210 nan 0.000 0.569 123 V N 5.992 125.959 119.914 0.087 0.000 2.347 123 V HA 0.238 4.359 4.120 0.001 0.000 0.280 123 V C 0.160 176.282 176.094 0.047 0.000 1.021 123 V CA -0.505 61.843 62.300 0.080 0.000 0.847 123 V CB 1.273 33.141 31.823 0.073 0.000 0.990 123 V HN 0.736 nan 8.190 nan 0.000 0.444 124 S N 3.581 119.300 115.700 0.031 0.000 2.525 124 S HA 0.713 5.183 4.470 0.001 0.000 0.278 124 S C 0.750 175.339 174.600 -0.018 0.000 1.234 124 S CA 0.234 58.433 58.200 -0.002 0.000 1.058 124 S CB 1.344 64.542 63.200 -0.003 0.000 0.983 124 S HN 1.582 nan 8.310 nan 0.000 0.495 128 Y N 6.216 126.370 120.300 -0.244 0.000 2.369 128 Y HA 0.533 5.084 4.550 0.001 0.000 0.337 128 Y C -1.051 174.964 175.900 0.191 0.000 0.961 128 Y CA -0.847 57.269 58.100 0.026 0.000 1.186 128 Y CB 0.621 39.230 38.460 0.247 0.000 1.139 128 Y HN 0.453 nan 8.280 nan 0.000 0.494 129 I N 5.763 126.061 120.570 -0.454 0.000 2.493 129 I HA 0.395 4.566 4.170 0.001 0.000 0.298 129 I C -0.615 175.187 176.117 -0.525 0.000 0.998 129 I CA -0.739 60.329 61.300 -0.387 0.000 1.137 129 I CB 1.845 39.656 38.000 -0.316 0.000 1.310 129 I HN 0.500 nan 8.210 nan 0.000 0.445 130 E N 4.331 124.381 120.200 -0.249 0.000 2.246 130 E HA 0.389 4.739 4.350 0.001 0.000 0.266 130 E C -1.463 175.244 176.600 0.177 0.000 0.880 130 E CA -0.846 55.506 56.400 -0.079 0.000 0.762 130 E CB 1.814 31.567 29.700 0.087 0.000 1.180 130 E HN 0.442 nan 8.360 nan 0.000 0.416 131 H N 1.264 120.298 119.070 -0.059 0.000 2.638 131 H HA 0.300 4.856 4.556 0.001 0.000 0.317 131 H C -0.624 174.709 175.328 0.009 0.000 1.006 131 H CA -0.514 55.502 56.048 -0.053 0.000 1.222 131 H CB 1.161 30.928 29.762 0.007 0.000 1.419 131 H HN 0.254 nan 8.280 nan 0.000 0.489 132 T N 3.741 118.295 114.554 -0.001 0.000 2.882 132 T HA 0.409 4.759 4.350 0.001 0.000 0.287 132 T C -0.502 174.167 174.700 -0.052 0.000 0.992 132 T CA -0.389 61.733 62.100 0.037 0.000 1.076 132 T CB 0.613 69.478 68.868 -0.005 0.000 0.961 132 T HN 0.299 nan 8.240 nan 0.000 0.490 133 Y N 0.940 121.257 120.300 0.029 0.000 2.442 133 Y HA 0.663 5.214 4.550 0.001 0.000 0.344 133 Y C 0.117 176.034 175.900 0.030 0.000 0.976 133 Y CA -1.299 56.811 58.100 0.017 0.000 1.040 133 Y CB 1.797 40.249 38.460 -0.014 0.000 1.228 133 Y HN 0.427 nan 8.280 nan 0.000 0.451 134 R N 2.543 123.096 120.500 0.088 0.000 2.534 134 R HA 0.448 4.788 4.340 0.001 0.000 0.301 134 R C -0.399 175.869 176.300 -0.053 0.000 0.961 134 R CA -0.957 55.083 56.100 -0.100 0.000 0.871 134 R CB 0.658 30.846 30.300 -0.187 0.000 1.170 134 R HN 0.606 nan 8.270 nan 0.000 0.446 135 K N 3.262 123.609 120.400 -0.090 0.000 3.003 135 K HA -0.283 4.037 4.320 0.001 0.000 0.257 135 K C 0.474 177.072 176.600 -0.002 0.000 0.958 135 K CA 1.228 57.483 56.287 -0.053 0.000 0.707 135 K CB -1.398 31.061 32.500 -0.068 0.000 1.279 135 K HN 1.134 nan 8.250 nan 0.000 0.479 136 G N -1.697 107.130 108.800 0.045 0.000 2.308 136 G HA2 -0.305 3.655 3.960 0.001 0.000 0.221 136 G HA3 -0.305 3.655 3.960 0.001 0.000 0.221 136 G C 0.153 175.166 174.900 0.189 0.000 1.032 136 G CA -0.047 45.100 45.100 0.078 0.000 0.623 136 G HN 0.226 nan 8.290 nan 0.000 0.506 137 V N 1.459 121.448 119.914 0.125 0.000 2.539 137 V HA 0.580 4.701 4.120 0.001 0.000 0.292 137 V C 0.693 176.780 176.094 -0.011 0.000 1.045 137 V CA -0.495 61.857 62.300 0.086 0.000 0.945 137 V CB 1.691 33.522 31.823 0.012 0.000 0.993 137 V HN 0.490 nan 8.190 nan 0.000 0.464 138 K N 3.205 123.475 120.400 -0.216 0.000 2.402 138 K HA 0.232 4.553 4.320 0.001 0.000 0.285 138 K C 0.767 177.176 176.600 -0.319 0.000 1.054 138 K CA 0.049 55.987 56.287 -0.582 0.000 1.001 138 K CB 0.333 32.398 32.500 -0.726 0.000 0.946 138 K HN 0.725 nan 8.250 nan 0.000 0.473 139 I N -0.457 119.955 120.570 -0.263 0.000 3.339 139 I HA 0.337 4.507 4.170 0.001 0.000 0.285 139 I C 0.054 176.073 176.117 -0.163 0.000 1.201 139 I CA -0.220 60.992 61.300 -0.147 0.000 1.434 139 I CB 0.322 38.298 38.000 -0.039 0.000 1.152 139 I HN 0.443 nan 8.210 nan 0.000 0.443 140 D N 0.800 121.075 120.400 -0.209 0.000 2.645 140 D HA 0.455 5.095 4.640 0.001 0.000 0.228 140 D C -1.337 174.791 176.300 -0.285 0.000 1.148 140 D CA -0.611 53.272 54.000 -0.195 0.000 0.860 140 D CB 2.065 42.799 40.800 -0.110 0.000 1.548 140 D HN 0.052 nan 8.370 nan 0.000 0.460 141 K N 1.701 121.937 120.400 -0.274 0.000 2.507 141 K HA 0.585 4.906 4.320 0.001 0.000 0.252 141 K C -1.358 175.161 176.600 -0.135 0.000 0.943 141 K CA -0.816 55.283 56.287 -0.314 0.000 0.808 141 K CB 2.140 34.393 32.500 -0.412 0.000 1.142 141 K HN 0.351 nan 8.250 nan 0.000 0.426 142 T N 1.746 116.258 114.554 -0.070 0.000 2.937 142 T HA 0.256 4.606 4.350 0.001 0.000 0.297 142 T C -1.078 173.447 174.700 -0.292 0.000 0.991 142 T CA -0.894 61.080 62.100 -0.210 0.000 0.990 142 T CB 1.386 70.093 68.868 -0.267 0.000 0.991 142 T HN 0.351 nan 8.240 nan 0.000 0.440 143 D N 1.326 121.546 120.400 -0.300 0.000 2.277 143 D HA 0.686 5.326 4.640 0.001 0.000 0.250 143 D C -0.593 175.519 176.300 -0.312 0.000 1.032 143 D CA 0.005 53.871 54.000 -0.224 0.000 0.947 143 D CB 0.961 41.694 40.800 -0.111 0.000 1.159 143 D HN 0.424 nan 8.370 nan 0.000 0.460 147 G N 0.981 109.783 108.800 0.003 0.000 2.631 147 G HA2 -0.019 3.942 3.960 0.001 0.000 0.504 147 G HA3 -0.019 3.942 3.960 0.001 0.000 0.504 147 G C -0.414 174.413 174.900 -0.121 0.000 1.306 147 G CA -0.139 44.933 45.100 -0.048 0.000 0.897 147 G HN 0.697 nan 8.290 nan 0.000 0.520 148 S N 0.188 115.713 115.700 -0.291 0.000 2.457 148 S HA 0.675 5.146 4.470 0.001 0.000 0.289 148 S C -0.981 173.307 174.600 -0.520 0.000 1.163 148 S CA -0.147 57.901 58.200 -0.252 0.000 1.078 148 S CB 0.881 63.989 63.200 -0.153 0.000 0.987 148 S HN 0.542 nan 8.310 nan 0.000 0.482 149 Y N 0.822 121.093 120.300 -0.049 0.000 2.391 149 Y HA 0.584 5.134 4.550 0.001 0.000 0.341 149 Y C 0.819 176.731 175.900 0.020 0.000 0.965 149 Y CA -0.771 57.276 58.100 -0.088 0.000 1.067 149 Y CB 1.564 39.841 38.460 -0.305 0.000 1.199 149 Y HN 0.765 nan 8.280 nan 0.000 0.450 150 G N 2.868 111.787 108.800 0.199 0.000 2.547 150 G HA2 0.494 4.455 3.960 0.001 0.000 0.291 150 G HA3 0.494 4.455 3.960 0.001 0.000 0.291 150 G C -2.719 172.345 174.900 0.273 0.000 1.211 150 G CA -1.745 43.468 45.100 0.189 0.000 0.950 150 G HN 0.340 nan 8.290 nan 0.000 0.504 151 P HA 0.221 nan 4.420 nan 0.000 0.269 151 P C -0.447 176.939 177.300 0.144 0.000 1.215 151 P CA -0.026 63.177 63.100 0.171 0.000 0.780 151 P CB 1.302 33.065 31.700 0.106 0.000 0.898 152 R N 0.575 121.120 120.500 0.075 0.000 2.709 152 R HA 0.456 4.797 4.340 0.001 0.000 0.270 152 R C 0.363 176.609 176.300 -0.090 0.000 1.038 152 R CA -0.431 55.649 56.100 -0.034 0.000 0.872 152 R CB 0.919 31.123 30.300 -0.160 0.000 1.259 152 R HN 0.380 nan 8.270 nan 0.000 0.473 153 A N 1.684 124.441 122.820 -0.105 0.000 1.874 153 A HA 0.011 4.332 4.320 0.001 0.000 0.214 153 A C 0.666 178.152 177.584 -0.163 0.000 1.189 153 A CA 0.865 52.841 52.037 -0.103 0.000 0.615 153 A CB -0.277 18.677 19.000 -0.077 0.000 0.830 153 A HN 0.680 nan 8.150 nan 0.000 0.443 154 E N 0.916 120.981 120.200 -0.224 0.000 2.373 154 E HA 0.170 4.521 4.350 0.001 0.000 0.267 154 E C -0.037 176.305 176.600 -0.430 0.000 1.032 154 E CA -0.296 55.937 56.400 -0.279 0.000 0.889 154 E CB 0.417 29.957 29.700 -0.267 0.000 0.984 154 E HN 0.614 nan 8.360 nan 0.000 0.425 155 E N 3.012 122.995 120.200 -0.362 0.000 2.374 155 E HA 0.058 4.409 4.350 0.001 0.000 0.260 155 E C -1.162 175.106 176.600 -0.553 0.000 1.101 155 E CA -0.414 55.736 56.400 -0.418 0.000 0.907 155 E CB 0.560 30.097 29.700 -0.273 0.000 1.014 155 E HN 0.360 nan 8.360 nan 0.000 0.427 156 Y N 0.421 120.335 120.300 -0.644 0.000 2.419 156 Y HA 0.304 4.855 4.550 0.001 0.000 0.328 156 Y C -0.057 175.413 175.900 -0.716 0.000 1.162 156 Y CA -0.676 56.941 58.100 -0.806 0.000 1.174 156 Y CB 1.820 39.372 38.460 -1.513 0.000 1.228 156 Y HN 0.517 nan 8.280 nan 0.000 0.473 157 E N 2.514 122.593 120.200 -0.203 0.000 2.191 157 E HA 0.254 4.605 4.350 0.001 0.000 0.263 157 E C -1.754 174.899 176.600 0.088 0.000 0.881 157 E CA -0.727 55.627 56.400 -0.078 0.000 0.757 157 E CB 1.713 31.365 29.700 -0.080 0.000 1.147 157 E HN 0.414 nan 8.360 nan 0.000 0.414 158 F N 4.436 124.427 119.950 0.067 0.000 2.427 158 F HA 0.461 4.988 4.527 0.001 0.000 0.346 158 F C -1.517 174.299 175.800 0.027 0.000 1.120 158 F CA -0.773 57.303 58.000 0.127 0.000 1.033 158 F CB 0.550 39.705 39.000 0.258 0.000 1.126 158 F HN 0.319 nan 8.300 nan 0.000 0.462 159 L N 6.312 127.067 121.223 -0.781 0.000 2.305 159 L HA 0.391 4.732 4.340 0.001 0.000 0.284 159 L C 0.237 176.453 176.870 -1.089 0.000 1.013 159 L CA -0.828 53.564 54.840 -0.746 0.000 0.819 159 L CB 1.970 43.833 42.059 -0.327 0.000 1.227 159 L HN 0.807 nan 8.230 nan 0.000 0.417 160 T N 0.978 114.968 114.554 -0.939 0.000 2.813 160 T HA 0.377 4.728 4.350 0.001 0.000 0.297 160 T C -2.302 172.228 174.700 -0.282 0.000 1.036 160 T CA -1.419 60.289 62.100 -0.653 0.000 1.044 160 T CB 0.769 69.231 68.868 -0.676 0.000 0.993 160 T HN 0.292 nan 8.240 nan 0.000 0.535 161 P HA 0.180 nan 4.420 nan 0.000 0.273 161 P C -0.106 177.157 177.300 -0.061 0.000 1.250 161 P CA -0.567 62.519 63.100 -0.025 0.000 0.793 161 P CB 0.272 32.013 31.700 0.069 0.000 1.011 162 V N 1.533 121.408 119.914 -0.065 0.000 2.694 162 V HA 0.001 4.122 4.120 0.001 0.000 0.306 162 V C 0.974 176.990 176.094 -0.129 0.000 1.054 162 V CA 0.831 63.067 62.300 -0.106 0.000 1.161 162 V CB -0.534 31.249 31.823 -0.067 0.000 0.916 162 V HN 0.527 nan 8.190 nan 0.000 0.490 163 E N 3.023 123.055 120.200 -0.281 0.000 2.378 163 E HA 0.635 4.986 4.350 0.001 0.000 0.265 163 E C -0.899 175.488 176.600 -0.355 0.000 0.932 163 E CA -0.800 55.409 56.400 -0.318 0.000 0.795 163 E CB 2.581 31.998 29.700 -0.471 0.000 1.296 163 E HN 0.730 nan 8.360 nan 0.000 0.438 164 E N -0.001 120.099 120.200 -0.167 0.000 2.288 164 E HA 0.602 4.953 4.350 0.001 0.000 0.268 164 E C -1.050 175.643 176.600 0.155 0.000 0.885 164 E CA -0.945 55.460 56.400 0.007 0.000 0.767 164 E CB 2.285 31.996 29.700 0.019 0.000 1.220 164 E HN 0.514 nan 8.360 nan 0.000 0.427 165 A N 3.154 126.138 122.820 0.274 0.000 2.371 165 A HA 0.383 4.703 4.320 0.001 0.000 0.257 165 A C -2.137 175.485 177.584 0.063 0.000 1.089 165 A CA -1.105 51.055 52.037 0.205 0.000 0.794 165 A CB -0.219 18.845 19.000 0.107 0.000 1.029 165 A HN 0.323 nan 8.150 nan 0.000 0.488 166 P HA 0.188 nan 4.420 nan 0.000 0.272 166 P C -0.762 176.543 177.300 0.008 0.000 1.223 166 P CA -0.109 62.989 63.100 -0.003 0.000 0.784 166 P CB 0.720 32.401 31.700 -0.032 0.000 0.923 167 K N 0.822 121.230 120.400 0.013 0.000 2.259 167 K HA 0.607 4.927 4.320 0.001 0.000 0.249 167 K C -0.086 176.523 176.600 0.016 0.000 0.942 167 K CA -0.223 56.069 56.287 0.009 0.000 0.816 167 K CB 1.254 33.759 32.500 0.007 0.000 1.155 167 K HN 0.863 nan 8.250 nan 0.000 0.428 171 A N -0.475 122.391 122.820 0.076 0.000 2.195 171 A HA 0.280 4.600 4.320 0.001 0.000 0.210 171 A C 1.172 178.882 177.584 0.209 0.000 1.165 171 A CA 0.144 52.274 52.037 0.154 0.000 0.806 171 A CB -0.105 18.955 19.000 0.099 0.000 0.847 171 A HN 0.174 nan 8.150 nan 0.000 0.482 172 R N -0.276 120.288 120.500 0.107 0.000 2.390 172 R HA 0.502 4.842 4.340 0.001 0.000 0.291 172 R C 0.484 176.813 176.300 0.049 0.000 1.070 172 R CA 1.240 57.394 56.100 0.089 0.000 1.014 172 R CB 0.766 31.085 30.300 0.033 0.000 1.007 172 R HN 0.559 nan 8.270 nan 0.000 0.466 173 G N 0.564 109.404 108.800 0.067 0.000 2.359 173 G HA2 -0.107 3.854 3.960 0.001 0.000 0.303 173 G HA3 -0.107 3.854 3.960 0.001 0.000 0.303 173 G C -1.298 173.594 174.900 -0.012 0.000 1.293 173 G CA -1.044 44.042 45.100 -0.022 0.000 0.964 173 G HN 0.475 nan 8.290 nan 0.000 0.531 174 S N 0.043 115.691 115.700 -0.086 0.000 2.523 174 S HA 0.660 5.131 4.470 0.001 0.000 0.275 174 S C -0.837 173.652 174.600 -0.185 0.000 1.281 174 S CA 0.055 58.230 58.200 -0.041 0.000 1.050 174 S CB 0.508 63.694 63.200 -0.023 0.000 0.937 174 S HN 0.456 nan 8.310 nan 0.000 0.492 175 Y N 0.637 120.921 120.300 -0.026 0.000 2.598 175 Y HA 0.626 5.176 4.550 0.001 0.000 0.340 175 Y C 0.492 176.342 175.900 -0.083 0.000 1.038 175 Y CA -0.780 57.295 58.100 -0.042 0.000 1.100 175 Y CB 1.930 40.355 38.460 -0.059 0.000 1.281 175 Y HN 0.539 nan 8.280 nan 0.000 0.488 176 S N 1.487 117.238 115.700 0.084 0.000 2.571 176 S HA 0.725 5.196 4.470 0.001 0.000 0.284 176 S C -1.445 173.110 174.600 -0.075 0.000 1.128 176 S CA -0.418 57.752 58.200 -0.050 0.000 0.970 176 S CB 0.395 63.563 63.200 -0.053 0.000 1.039 176 S HN 0.469 nan 8.310 nan 0.000 0.485 177 I N 3.936 124.300 120.570 -0.344 0.000 2.433 177 I HA 0.463 4.633 4.170 0.001 0.000 0.292 177 I C -0.203 175.765 176.117 -0.247 0.000 1.001 177 I CA -0.378 60.697 61.300 -0.374 0.000 1.119 177 I CB 1.938 39.380 38.000 -0.931 0.000 1.289 177 I HN 0.389 nan 8.210 nan 0.000 0.438 178 K N 4.928 125.303 120.400 -0.042 0.000 2.404 178 K HA 0.487 4.807 4.320 0.001 0.000 0.257 178 K C -0.905 175.618 176.600 -0.127 0.000 1.026 178 K CA -0.385 55.877 56.287 -0.042 0.000 0.951 178 K CB 1.286 33.808 32.500 0.036 0.000 1.203 178 K HN 0.602 nan 8.250 nan 0.000 0.446 179 S N 2.598 118.114 115.700 -0.307 0.000 2.617 179 S HA 0.472 4.943 4.470 0.001 0.000 0.283 179 S C -0.152 174.128 174.600 -0.534 0.000 1.189 179 S CA -0.897 56.978 58.200 -0.541 0.000 1.036 179 S CB 1.564 64.254 63.200 -0.849 0.000 1.014 179 S HN 0.463 nan 8.310 nan 0.000 0.522 180 R N 0.861 121.141 120.500 -0.366 0.000 2.532 180 R HA 0.400 4.741 4.340 0.001 0.000 0.297 180 R C -1.843 174.530 176.300 0.122 0.000 0.984 180 R CA -0.458 55.582 56.100 -0.099 0.000 0.884 180 R CB 1.563 31.774 30.300 -0.147 0.000 1.182 180 R HN 0.594 nan 8.270 nan 0.000 0.442 181 F N 2.021 122.123 119.950 0.254 0.000 2.411 181 F HA 0.436 4.964 4.527 0.001 0.000 0.352 181 F C 0.153 176.085 175.800 0.220 0.000 1.123 181 F CA 0.166 58.364 58.000 0.329 0.000 1.044 181 F CB 1.655 40.921 39.000 0.443 0.000 1.135 181 F HN 0.418 nan 8.300 nan 0.000 0.461 182 T N 3.132 117.571 114.554 -0.193 0.000 2.618 182 T HA 0.627 4.978 4.350 0.001 0.000 0.286 182 T C -1.588 173.028 174.700 -0.140 0.000 1.027 182 T CA -0.205 61.822 62.100 -0.121 0.000 1.063 182 T CB 1.205 69.992 68.868 -0.134 0.000 1.440 182 T HN 0.696 nan 8.240 nan 0.000 0.505 183 D N -0.925 119.414 120.400 -0.103 0.000 2.921 183 D HA 0.364 5.005 4.640 0.001 0.000 0.329 183 D C 0.005 176.270 176.300 -0.059 0.000 1.293 183 D CA -0.416 53.551 54.000 -0.055 0.000 0.964 183 D CB -0.262 40.590 40.800 0.086 0.000 1.435 183 D HN 0.322 nan 8.370 nan 0.000 0.548 184 D N -0.849 119.531 120.400 -0.033 0.000 2.309 184 D HA -0.044 4.597 4.640 0.001 0.000 0.212 184 D C 0.092 176.375 176.300 -0.027 0.000 0.968 184 D CA 0.942 54.924 54.000 -0.030 0.000 0.882 184 D CB 0.014 40.803 40.800 -0.018 0.000 0.918 184 D HN 0.325 nan 8.370 nan 0.000 0.503 185 D N -0.079 120.304 120.400 -0.028 0.000 2.402 185 D HA 0.059 4.700 4.640 0.001 0.000 0.216 185 D C 0.375 176.644 176.300 -0.051 0.000 1.128 185 D CA -0.106 53.876 54.000 -0.029 0.000 0.833 185 D CB 0.548 41.340 40.800 -0.013 0.000 0.971 185 D HN 0.123 nan 8.370 nan 0.000 0.503 186 K N 0.147 120.505 120.400 -0.069 0.000 3.160 186 K HA -0.120 4.200 4.320 0.001 0.000 0.280 186 K C -0.327 176.204 176.600 -0.116 0.000 1.154 186 K CA 0.497 56.733 56.287 -0.084 0.000 0.822 186 K CB -2.007 30.458 32.500 -0.058 0.000 1.239 186 K HN 0.128 nan 8.250 nan 0.000 0.489 187 T N 1.181 115.627 114.554 -0.180 0.000 2.916 187 T HA 0.025 4.376 4.350 0.001 0.000 0.303 187 T C 0.189 174.679 174.700 -0.349 0.000 1.025 187 T CA -0.278 61.653 62.100 -0.281 0.000 1.142 187 T CB 0.867 69.468 68.868 -0.445 0.000 0.947 187 T HN 0.099 nan 8.240 nan 0.000 0.544 188 D N 0.978 121.257 120.400 -0.201 0.000 2.500 188 D HA 0.090 4.731 4.640 0.001 0.000 0.219 188 D C 1.093 177.393 176.300 -0.001 0.000 1.137 188 D CA -0.435 53.524 54.000 -0.068 0.000 0.946 188 D CB 0.044 40.847 40.800 0.005 0.000 1.022 188 D HN 0.501 nan 8.370 nan 0.000 0.518 189 H N 2.776 121.953 119.070 0.178 0.000 2.456 189 H HA 0.124 4.681 4.556 0.001 0.000 0.296 189 H C 0.438 175.908 175.328 0.237 0.000 1.079 189 H CA 0.703 56.882 56.048 0.218 0.000 1.322 189 H CB 0.621 30.576 29.762 0.321 0.000 1.388 189 H HN 0.348 nan 8.280 nan 0.000 0.538 190 L N -0.175 121.296 121.223 0.413 0.000 3.077 190 L HA 0.103 4.443 4.340 0.001 0.000 0.254 190 L C -1.270 175.942 176.870 0.571 0.000 0.959 190 L CA -0.080 55.016 54.840 0.427 0.000 1.030 190 L CB 1.877 44.157 42.059 0.368 0.000 1.679 190 L HN -0.123 nan 8.230 nan 0.000 0.468 191 S N 2.834 118.826 115.700 0.488 0.000 2.532 191 S HA 0.808 5.279 4.470 0.001 0.000 0.299 191 S C -1.402 173.527 174.600 0.548 0.000 1.105 191 S CA -0.503 57.929 58.200 0.386 0.000 1.018 191 S CB 1.633 64.942 63.200 0.182 0.000 1.021 191 S HN 0.541 nan 8.310 nan 0.000 0.483 192 W N 1.599 123.038 121.300 0.231 0.000 3.042 192 W HA 0.796 5.456 4.660 0.001 0.000 0.342 192 W C -1.337 175.377 176.519 0.325 0.000 1.240 192 W CA -0.770 56.738 57.345 0.272 0.000 1.166 192 W CB 0.825 30.481 29.460 0.327 0.000 1.469 192 W HN 0.511 nan 8.180 nan 0.000 0.579 193 E N 2.282 122.792 120.200 0.515 0.000 2.241 193 E HA 0.331 4.682 4.350 0.001 0.000 0.263 193 E C -1.053 175.873 176.600 0.543 0.000 0.882 193 E CA -0.728 55.880 56.400 0.346 0.000 0.769 193 E CB 1.361 31.150 29.700 0.148 0.000 1.185 193 E HN 0.566 nan 8.360 nan 0.000 0.415 194 W N 2.735 124.153 121.300 0.197 0.000 3.017 194 W HA 0.584 5.245 4.660 0.001 0.000 0.341 194 W C -1.043 175.522 176.519 0.077 0.000 1.180 194 W CA -1.031 56.403 57.345 0.148 0.000 1.097 194 W CB 0.198 29.722 29.460 0.107 0.000 1.468 194 W HN 0.237 nan 8.180 nan 0.000 0.584 195 N N 1.280 120.073 118.700 0.154 0.000 2.314 195 N HA 0.573 5.314 4.740 0.001 0.000 0.304 195 N C -1.736 173.823 175.510 0.083 0.000 1.073 195 N CA -0.644 52.412 53.050 0.011 0.000 0.822 195 N CB 2.637 41.151 38.487 0.045 0.000 1.280 195 N HN 0.402 nan 8.380 nan 0.000 0.489 196 L N 1.277 122.522 121.223 0.037 0.000 2.404 196 L HA 0.443 4.784 4.340 0.001 0.000 0.272 196 L C -0.809 176.172 176.870 0.186 0.000 0.980 196 L CA -0.158 54.765 54.840 0.140 0.000 0.836 196 L CB 1.492 43.548 42.059 -0.005 0.000 1.238 196 L HN 0.433 nan 8.230 nan 0.000 0.408 197 T N 6.321 120.983 114.554 0.180 0.000 2.770 197 T HA 0.515 4.866 4.350 0.001 0.000 0.297 197 T C -0.027 174.739 174.700 0.110 0.000 0.997 197 T CA -0.304 61.892 62.100 0.160 0.000 0.949 197 T CB 0.596 69.534 68.868 0.116 0.000 0.941 197 T HN 0.275 nan 8.240 nan 0.000 0.457 198 I N 4.425 125.076 120.570 0.136 0.000 2.322 198 I HA 0.330 4.500 4.170 0.001 0.000 0.292 198 I C 0.648 176.772 176.117 0.010 0.000 1.060 198 I CA -0.254 61.072 61.300 0.045 0.000 1.309 198 I CB 0.100 38.152 38.000 0.087 0.000 1.415 198 I HN 0.453 nan 8.210 nan 0.000 0.492 199 K N 4.631 124.988 120.400 -0.072 0.000 2.258 199 K HA 0.374 4.695 4.320 0.001 0.000 0.236 199 K C 0.748 177.274 176.600 -0.123 0.000 1.008 199 K CA -0.891 55.350 56.287 -0.076 0.000 0.869 199 K CB 2.387 34.844 32.500 -0.070 0.000 1.171 199 K HN 0.283 nan 8.250 nan 0.000 0.447 200 K N 0.459 120.809 120.400 -0.084 0.000 2.002 200 K HA -0.080 4.241 4.320 0.001 0.000 0.209 200 K C 0.064 176.587 176.600 -0.127 0.000 1.048 200 K CA 1.611 57.850 56.287 -0.080 0.000 0.930 200 K CB 0.258 32.735 32.500 -0.039 0.000 0.714 200 K HN 0.453 nan 8.250 nan 0.000 0.438 201 D N -3.214 117.110 120.400 -0.127 0.000 2.566 201 D HA 0.061 4.702 4.640 0.001 0.000 0.254 201 D C 0.214 176.413 176.300 -0.168 0.000 1.090 201 D CA -0.581 53.334 54.000 -0.142 0.000 1.034 201 D CB 0.604 41.401 40.800 -0.005 0.000 1.434 201 D HN 0.063 nan 8.370 nan 0.000 0.509 202 W N 0.831 122.145 121.300 0.024 0.000 2.350 202 W HA -0.108 4.552 4.660 0.001 0.000 0.289 202 W C 1.140 177.675 176.519 0.027 0.000 1.215 202 W CA 0.841 58.200 57.345 0.023 0.000 1.236 202 W CB 0.211 29.680 29.460 0.016 0.000 1.130 202 W HN 0.185 nan 8.180 nan 0.000 0.541 203 K N 0.000 120.518 120.400 0.197 0.000 2.780 203 K HA 0.000 4.321 4.320 0.001 0.000 0.191 203 K CA 0.000 56.362 56.287 0.124 0.000 0.838 203 K CB 0.000 32.576 32.500 0.126 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543