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 3lmz_1_A DATA FIRST_RESID 33 DATA SEQUENCE VKPKAPKAVN PFHLGXAGYT FVNFDLDTTL KTLERLDIHY LCIKDFHLPL DATA SEQUENCE NSTDEQIRAF HDKCAAHKVT GYAVGPIYXK SEEEIDRAFD YAKRVGVKLI DATA SEQUENCE VGVPNYELLP YVDKKVKEYD FHYAIHLHGP DIKTYPDATD VWVHTKDLDP DATA SEQUENCE RIGXCLDVGH DLRNGCDPVA DLKKYHTRVF DXHIKDVTDS SKAGVGIEIG DATA SEQUENCE RGKIDFPALI RXXREVNYTG XCSLEYEKDX KDPFLGIAES IGYFKAVSDL DATA SEQUENCE T 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 33 V HA 0.000 nan 4.120 nan 0.000 0.244 33 V C 0.000 176.090 176.094 -0.006 0.000 1.182 33 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 33 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 34 K N 4.293 124.689 120.400 -0.007 0.000 2.449 34 K HA 0.612 4.934 4.320 0.004 0.000 0.257 34 K C -2.503 174.091 176.600 -0.008 0.000 0.989 34 K CA -1.575 54.707 56.287 -0.007 0.000 0.916 34 K CB 1.832 34.328 32.500 -0.007 0.000 1.136 34 K HN 0.426 nan 8.250 nan 0.000 0.439 35 P HA -0.101 nan 4.420 nan 0.000 0.265 35 P C -0.366 176.927 177.300 -0.011 0.000 1.187 35 P CA -0.046 63.048 63.100 -0.010 0.000 0.766 35 P CB 0.451 32.145 31.700 -0.010 0.000 0.820 36 K N 1.402 121.794 120.400 -0.012 0.000 2.187 36 K HA 0.490 4.813 4.320 0.004 0.000 0.247 36 K C 0.004 176.595 176.600 -0.016 0.000 1.019 36 K CA -0.819 55.459 56.287 -0.014 0.000 0.893 36 K CB 0.287 32.777 32.500 -0.016 0.000 1.025 36 K HN 0.399 nan 8.250 nan 0.000 0.500 37 A N 2.005 124.814 122.820 -0.018 0.000 2.498 37 A HA 0.210 4.532 4.320 0.004 0.000 0.239 37 A C -1.994 175.578 177.584 -0.020 0.000 1.068 37 A CA -1.131 50.895 52.037 -0.018 0.000 0.766 37 A CB -0.826 18.162 19.000 -0.020 0.000 1.003 37 A HN 0.634 nan 8.150 nan 0.000 0.497 38 P HA 0.096 nan 4.420 nan 0.000 0.266 38 P C -0.433 176.852 177.300 -0.026 0.000 1.195 38 P CA 0.185 63.272 63.100 -0.022 0.000 0.768 38 P CB 0.355 32.042 31.700 -0.021 0.000 0.838 39 K N 1.764 122.147 120.400 -0.028 0.000 2.382 39 K HA 0.376 4.699 4.320 0.004 0.000 0.275 39 K C 0.470 177.046 176.600 -0.040 0.000 1.009 39 K CA -0.417 55.850 56.287 -0.034 0.000 0.970 39 K CB 0.404 32.884 32.500 -0.033 0.000 0.934 39 K HN 0.504 nan 8.250 nan 0.000 0.479 40 A N 2.450 125.244 122.820 -0.044 0.000 2.483 40 A HA 0.119 4.441 4.320 0.004 0.000 0.238 40 A C 0.043 177.587 177.584 -0.067 0.000 1.070 40 A CA -0.450 51.559 52.037 -0.047 0.000 0.770 40 A CB 0.288 19.265 19.000 -0.039 0.000 1.008 40 A HN 0.465 nan 8.150 nan 0.000 0.497 41 V N 3.932 123.806 119.914 -0.068 0.000 2.498 41 V HA 0.250 4.372 4.120 0.004 0.000 0.279 41 V C 0.109 176.129 176.094 -0.125 0.000 1.048 41 V CA -0.476 61.767 62.300 -0.095 0.000 0.967 41 V CB 0.837 32.617 31.823 -0.072 0.000 0.988 41 V HN 0.906 nan 8.190 nan 0.000 0.473 42 N N 5.393 123.958 118.700 -0.224 0.000 2.229 42 N HA 0.457 5.199 4.740 0.004 0.000 0.298 42 N C -1.921 173.355 175.510 -0.389 0.000 1.114 42 N CA -1.085 51.774 53.050 -0.317 0.000 0.776 42 N CB 2.712 40.815 38.487 -0.640 0.000 1.501 42 N HN 0.347 nan 8.380 nan 0.000 0.474 43 P HA 0.036 nan 4.420 nan 0.000 0.230 43 P C 0.281 177.347 177.300 -0.391 0.000 1.168 43 P CA 0.520 63.480 63.100 -0.233 0.000 0.793 43 P CB 0.151 31.816 31.700 -0.060 0.000 0.851 44 F N 0.684 120.482 119.950 -0.252 0.000 2.375 44 F HA 0.511 5.040 4.527 0.004 0.000 0.313 44 F C 0.350 175.861 175.800 -0.482 0.000 1.176 44 F CA -1.211 56.604 58.000 -0.309 0.000 1.142 44 F CB -0.125 38.926 39.000 0.085 0.000 1.275 44 F HN -0.150 nan 8.300 nan 0.000 0.544 45 H N 2.043 121.229 119.070 0.193 0.000 2.529 45 H HA 0.378 4.937 4.556 0.004 0.000 0.348 45 H C -1.032 174.476 175.328 0.300 0.000 1.079 45 H CA -0.946 55.147 56.048 0.075 0.000 1.198 45 H CB 2.142 31.702 29.762 -0.337 0.000 1.521 45 H HN 0.639 nan 8.280 nan 0.000 0.514 46 L N 2.560 124.074 121.223 0.484 0.000 2.360 46 L HA 0.439 4.781 4.340 0.004 0.000 0.276 46 L C 0.438 177.496 176.870 0.313 0.000 1.121 46 L CA 0.439 55.520 54.840 0.401 0.000 0.845 46 L CB 0.423 42.727 42.059 0.408 0.000 1.143 46 L HN 0.842 nan 8.230 nan 0.000 0.452 50 G N 0.024 108.970 108.800 0.243 0.000 2.422 50 G HA2 -0.113 3.849 3.960 0.004 0.000 0.218 50 G HA3 -0.113 3.849 3.960 0.004 0.000 0.218 50 G C 1.130 176.364 174.900 0.557 0.000 1.140 50 G CA 1.684 47.012 45.100 0.380 0.000 0.775 50 G HN 1.023 nan 8.290 nan 0.000 0.545 51 Y N 2.271 122.770 120.300 0.332 0.000 2.315 51 Y HA -0.157 4.395 4.550 0.004 0.000 0.288 51 Y C 2.914 178.915 175.900 0.168 0.000 1.154 51 Y CA 1.725 60.026 58.100 0.335 0.000 1.229 51 Y CB -0.431 38.169 38.460 0.234 0.000 0.980 51 Y HN 0.197 nan 8.280 nan 0.000 0.540 52 T N -0.003 114.624 114.554 0.121 0.000 2.721 52 T HA -0.256 4.096 4.350 0.004 0.000 0.268 52 T C 0.766 175.225 174.700 -0.402 0.000 1.038 52 T CA 1.796 63.792 62.100 -0.174 0.000 1.145 52 T CB -0.520 68.241 68.868 -0.179 0.000 0.858 52 T HN 0.260 nan 8.240 nan 0.000 0.459 53 F N 0.255 120.281 119.950 0.127 0.000 2.837 53 F HA 0.393 4.922 4.527 0.004 0.000 0.298 53 F C 1.415 177.244 175.800 0.048 0.000 1.161 53 F CA -0.708 57.434 58.000 0.237 0.000 1.353 53 F CB -0.113 39.123 39.000 0.394 0.000 0.951 53 F HN -0.113 nan 8.300 nan 0.000 0.508 54 V N 0.923 120.682 119.914 -0.257 0.000 2.469 54 V HA -0.250 3.873 4.120 0.004 0.000 0.251 54 V C 1.665 177.375 176.094 -0.640 0.000 1.064 54 V CA 2.094 63.869 62.300 -0.875 0.000 1.066 54 V CB -0.158 31.181 31.823 -0.807 0.000 0.667 54 V HN 0.405 nan 8.190 nan 0.000 0.461 55 N N -0.682 117.768 118.700 -0.416 0.000 2.322 55 N HA 0.160 4.902 4.740 0.004 0.000 0.194 55 N C -0.548 174.409 175.510 -0.921 0.000 1.126 55 N CA 0.247 52.920 53.050 -0.628 0.000 0.845 55 N CB 0.249 38.316 38.487 -0.700 0.000 0.976 55 N HN 0.474 nan 8.380 nan 0.000 0.475 56 F N 0.461 120.466 119.950 0.092 0.000 2.563 56 F HA 0.228 4.757 4.527 0.004 0.000 0.316 56 F C 0.412 176.401 175.800 0.315 0.000 1.076 56 F CA -1.700 56.443 58.000 0.237 0.000 0.921 56 F CB 1.090 40.330 39.000 0.400 0.000 1.209 56 F HN -0.150 nan 8.300 nan 0.000 0.462 57 D N 0.821 121.445 120.400 0.374 0.000 2.384 57 D HA 0.085 4.727 4.640 0.004 0.000 0.244 57 D C 1.080 177.432 176.300 0.087 0.000 1.251 57 D CA -0.438 53.729 54.000 0.278 0.000 0.961 57 D CB 0.542 41.441 40.800 0.166 0.000 1.116 57 D HN 0.433 nan 8.370 nan 0.000 0.484 58 L N 0.068 121.236 121.223 -0.091 0.000 2.083 58 L HA -0.095 4.247 4.340 0.004 0.000 0.209 58 L C 1.617 178.316 176.870 -0.285 0.000 1.083 58 L CA 2.029 56.623 54.840 -0.409 0.000 0.752 58 L CB -1.022 40.901 42.059 -0.226 0.000 0.899 58 L HN 0.646 nan 8.230 nan 0.000 0.433 59 D N -1.684 118.624 120.400 -0.154 0.000 2.104 59 D HA -0.205 4.437 4.640 0.004 0.000 0.194 59 D C 1.912 178.084 176.300 -0.213 0.000 0.994 59 D CA 1.846 55.738 54.000 -0.180 0.000 0.830 59 D CB 0.034 40.790 40.800 -0.074 0.000 0.959 59 D HN 0.374 nan 8.370 nan 0.000 0.452 60 T N -1.055 113.441 114.554 -0.098 0.000 2.746 60 T HA -0.131 4.222 4.350 0.004 0.000 0.267 60 T C 1.928 176.495 174.700 -0.220 0.000 1.039 60 T CA 1.758 63.821 62.100 -0.061 0.000 1.142 60 T CB -0.649 68.320 68.868 0.168 0.000 0.866 60 T HN 0.190 nan 8.240 nan 0.000 0.444 61 T N 2.518 116.846 114.554 -0.377 0.000 2.652 61 T HA 0.002 4.355 4.350 0.004 0.000 0.267 61 T C 1.990 176.309 174.700 -0.636 0.000 1.039 61 T CA 1.021 62.594 62.100 -0.878 0.000 1.153 61 T CB -0.499 67.935 68.868 -0.722 0.000 0.863 61 T HN 0.245 nan 8.240 nan 0.000 0.428 62 L N 0.262 121.185 121.223 -0.500 0.000 2.093 62 L HA -0.067 4.276 4.340 0.004 0.000 0.208 62 L C 2.670 179.266 176.870 -0.457 0.000 1.085 62 L CA 1.326 55.879 54.840 -0.478 0.000 0.755 62 L CB -0.440 41.258 42.059 -0.601 0.000 0.904 62 L HN 0.210 nan 8.230 nan 0.000 0.435 63 K N -0.520 119.603 120.400 -0.462 0.000 2.057 63 K HA -0.135 4.187 4.320 0.004 0.000 0.207 63 K C 2.081 178.590 176.600 -0.153 0.000 1.049 63 K CA 1.842 57.971 56.287 -0.263 0.000 0.931 63 K CB -0.236 32.143 32.500 -0.203 0.000 0.714 63 K HN 0.293 nan 8.250 nan 0.000 0.440 64 T N 1.608 116.065 114.554 -0.161 0.000 2.737 64 T HA -0.106 4.246 4.350 0.004 0.000 0.265 64 T C 1.752 176.421 174.700 -0.052 0.000 1.038 64 T CA 0.965 63.040 62.100 -0.043 0.000 1.144 64 T CB -0.187 68.756 68.868 0.126 0.000 0.866 64 T HN -0.021 nan 8.240 nan 0.000 0.434 65 L N 1.178 122.322 121.223 -0.132 0.000 2.042 65 L HA -0.088 4.255 4.340 0.004 0.000 0.210 65 L C 2.579 179.372 176.870 -0.128 0.000 1.076 65 L CA 1.679 56.453 54.840 -0.109 0.000 0.749 65 L CB -0.817 41.159 42.059 -0.139 0.000 0.893 65 L HN 0.340 nan 8.230 nan 0.000 0.432 66 E N -0.365 119.769 120.200 -0.110 0.000 2.070 66 E HA -0.261 4.092 4.350 0.004 0.000 0.197 66 E C 2.375 178.945 176.600 -0.049 0.000 1.004 66 E CA 1.388 57.749 56.400 -0.064 0.000 0.805 66 E CB 0.000 29.723 29.700 0.038 0.000 0.744 66 E HN 0.386 nan 8.360 nan 0.000 0.451 67 R N -0.176 120.302 120.500 -0.036 0.000 2.115 67 R HA -0.060 4.282 4.340 0.004 0.000 0.230 67 R C 2.287 178.576 176.300 -0.017 0.000 1.111 67 R CA 0.942 57.030 56.100 -0.021 0.000 0.976 67 R CB -0.151 30.137 30.300 -0.021 0.000 0.870 67 R HN 0.282 nan 8.270 nan 0.000 0.445 68 L N 0.516 121.725 121.223 -0.025 0.000 2.599 68 L HA 0.022 4.365 4.340 0.004 0.000 0.230 68 L C 0.038 176.888 176.870 -0.035 0.000 1.141 68 L CA 0.053 54.884 54.840 -0.015 0.000 0.877 68 L CB -0.237 41.825 42.059 0.004 0.000 1.009 68 L HN 0.174 nan 8.230 nan 0.000 0.447 69 D N 0.820 121.171 120.400 -0.082 0.000 2.723 69 D HA -0.219 4.423 4.640 0.004 0.000 0.236 69 D C -0.284 175.837 176.300 -0.298 0.000 1.138 69 D CA 0.632 54.561 54.000 -0.118 0.000 0.676 69 D CB -0.951 39.878 40.800 0.048 0.000 1.069 69 D HN 0.260 nan 8.370 nan 0.000 0.430 70 I N 0.399 120.718 120.570 -0.419 0.000 2.404 70 I HA 0.243 4.416 4.170 0.004 0.000 0.293 70 I C 1.111 176.869 176.117 -0.599 0.000 0.992 70 I CA -0.827 60.280 61.300 -0.321 0.000 1.149 70 I CB 1.591 39.548 38.000 -0.071 0.000 1.315 70 I HN 0.080 nan 8.210 nan 0.000 0.446 71 H N 5.166 124.180 119.070 -0.093 0.000 2.893 71 H HA 0.264 4.822 4.556 0.004 0.000 0.270 71 H C -1.075 173.876 175.328 -0.630 0.000 1.095 71 H CA 0.119 55.944 56.048 -0.371 0.000 1.186 71 H CB 0.545 30.022 29.762 -0.475 0.000 1.562 71 H HN 0.410 nan 8.280 nan 0.000 0.536 72 Y N 0.676 121.043 120.300 0.112 0.000 2.457 72 Y HA 0.400 4.952 4.550 0.004 0.000 0.343 72 Y C -0.750 175.292 175.900 0.237 0.000 0.994 72 Y CA -1.032 57.166 58.100 0.164 0.000 1.031 72 Y CB 2.395 40.876 38.460 0.035 0.000 1.246 72 Y HN -0.097 nan 8.280 nan 0.000 0.449 73 L N 3.048 124.558 121.223 0.478 0.000 2.410 73 L HA 0.672 5.014 4.340 0.004 0.000 0.270 73 L C -1.226 175.829 176.870 0.308 0.000 0.983 73 L CA -0.773 54.281 54.840 0.357 0.000 0.822 73 L CB 1.570 43.752 42.059 0.205 0.000 1.285 73 L HN 0.860 nan 8.230 nan 0.000 0.409 74 C N 6.119 125.539 119.300 0.200 0.000 2.415 74 C HA 0.552 5.014 4.460 0.004 0.000 0.369 74 C C 0.386 175.369 174.990 -0.012 0.000 1.279 74 C CA -0.764 58.169 59.018 -0.142 0.000 1.886 74 C CB -0.922 26.757 27.740 -0.101 0.000 2.468 74 C HN 0.697 nan 8.230 nan 0.000 0.553 75 I N 7.281 127.805 120.570 -0.077 0.000 2.371 75 I HA 0.302 4.474 4.170 0.004 0.000 0.290 75 I C 0.247 176.306 176.117 -0.097 0.000 1.028 75 I CA 0.109 61.399 61.300 -0.017 0.000 1.345 75 I CB 0.463 38.405 38.000 -0.096 0.000 1.407 75 I HN 0.486 nan 8.210 nan 0.000 0.501 76 K N 4.522 124.803 120.400 -0.199 0.000 2.156 76 K HA 0.177 4.500 4.320 0.004 0.000 0.250 76 K C 0.510 176.808 176.600 -0.503 0.000 0.955 76 K CA -0.530 55.455 56.287 -0.503 0.000 0.855 76 K CB 1.571 33.385 32.500 -1.144 0.000 1.101 76 K HN 0.583 nan 8.250 nan 0.000 0.434 77 D N 1.128 121.275 120.400 -0.422 0.000 2.221 77 D HA -0.203 4.440 4.640 0.004 0.000 0.204 77 D C 1.370 177.573 176.300 -0.163 0.000 0.982 77 D CA 1.388 55.236 54.000 -0.253 0.000 0.857 77 D CB -0.463 40.221 40.800 -0.192 0.000 0.934 77 D HN 0.540 nan 8.370 nan 0.000 0.475 78 F N -0.508 119.406 119.950 -0.060 0.000 2.604 78 F HA 0.194 4.723 4.527 0.004 0.000 0.298 78 F C 1.837 177.640 175.800 0.004 0.000 1.131 78 F CA 0.341 58.301 58.000 -0.068 0.000 1.457 78 F CB -1.039 37.894 39.000 -0.112 0.000 1.095 78 F HN 0.080 nan 8.300 nan 0.000 0.574 79 H N -0.669 118.459 119.070 0.096 0.000 2.506 79 H HA 0.361 4.920 4.556 0.004 0.000 0.289 79 H C -0.151 175.213 175.328 0.060 0.000 1.009 79 H CA 0.085 56.221 56.048 0.148 0.000 1.303 79 H CB 0.679 30.552 29.762 0.185 0.000 1.453 79 H HN 0.164 nan 8.280 nan 0.000 0.526 80 L N 2.042 123.286 121.223 0.036 0.000 2.492 80 L HA 0.392 4.735 4.340 0.004 0.000 0.258 80 L C -2.872 173.975 176.870 -0.038 0.000 1.028 80 L CA -2.248 52.537 54.840 -0.091 0.000 0.900 80 L CB 1.177 42.951 42.059 -0.476 0.000 1.191 80 L HN -0.207 nan 8.230 nan 0.000 0.459 81 P HA 0.076 nan 4.420 nan 0.000 0.268 81 P C 0.778 177.986 177.300 -0.152 0.000 1.208 81 P CA -0.184 62.862 63.100 -0.090 0.000 0.777 81 P CB 0.734 32.412 31.700 -0.036 0.000 0.875 82 L N 1.661 122.662 121.223 -0.370 0.000 2.191 82 L HA -0.122 4.220 4.340 0.004 0.000 0.212 82 L C 1.489 178.271 176.870 -0.146 0.000 1.103 82 L CA 1.810 56.302 54.840 -0.580 0.000 0.769 82 L CB -0.858 40.818 42.059 -0.637 0.000 0.908 82 L HN 0.408 nan 8.230 nan 0.000 0.438 83 N N -1.143 117.513 118.700 -0.074 0.000 2.276 83 N HA 0.087 4.829 4.740 0.004 0.000 0.212 83 N C 0.151 175.675 175.510 0.023 0.000 1.127 83 N CA 0.033 53.079 53.050 -0.005 0.000 0.834 83 N CB 0.219 38.700 38.487 -0.011 0.000 1.014 83 N HN 0.133 nan 8.380 nan 0.000 0.491 84 S N 0.861 116.582 115.700 0.035 0.000 2.558 84 S HA 0.013 4.485 4.470 0.004 0.000 0.288 84 S C 1.180 175.809 174.600 0.048 0.000 1.318 84 S CA -0.096 58.128 58.200 0.039 0.000 1.056 84 S CB 0.648 63.867 63.200 0.032 0.000 0.853 84 S HN 0.432 nan 8.310 nan 0.000 0.505 85 T N 0.418 114.997 114.554 0.041 0.000 2.766 85 T HA 0.157 4.509 4.350 0.004 0.000 0.295 85 T C 0.635 175.362 174.700 0.046 0.000 1.024 85 T CA -0.640 61.486 62.100 0.044 0.000 1.018 85 T CB 0.332 69.224 68.868 0.039 0.000 1.002 85 T HN 0.421 nan 8.240 nan 0.000 0.532 86 D N -0.019 120.411 120.400 0.049 0.000 2.123 86 D HA -0.114 4.529 4.640 0.004 0.000 0.196 86 D C 1.878 178.211 176.300 0.055 0.000 0.992 86 D CA 1.616 55.648 54.000 0.054 0.000 0.833 86 D CB -0.297 40.536 40.800 0.056 0.000 0.954 86 D HN 0.892 nan 8.370 nan 0.000 0.455 87 E N 0.430 120.660 120.200 0.050 0.000 2.077 87 E HA -0.200 4.152 4.350 0.004 0.000 0.193 87 E C 1.975 178.608 176.600 0.054 0.000 0.989 87 E CA 0.894 57.324 56.400 0.051 0.000 0.800 87 E CB 0.080 29.806 29.700 0.043 0.000 0.746 87 E HN 0.293 nan 8.360 nan 0.000 0.452 88 Q N 0.119 119.949 119.800 0.049 0.000 2.135 88 Q HA -0.170 4.172 4.340 0.004 0.000 0.204 88 Q C 2.316 178.348 176.000 0.053 0.000 0.981 88 Q CA 1.554 57.389 55.803 0.054 0.000 0.856 88 Q CB -0.102 28.664 28.738 0.046 0.000 0.902 88 Q HN 0.435 nan 8.270 nan 0.000 0.425 89 I N 0.357 120.939 120.570 0.020 0.000 2.226 89 I HA -0.293 3.879 4.170 0.004 0.000 0.245 89 I C 2.328 178.446 176.117 0.001 0.000 1.100 89 I CA 1.206 62.478 61.300 -0.047 0.000 1.374 89 I CB -0.255 37.712 38.000 -0.055 0.000 1.057 89 I HN 0.154 nan 8.210 nan 0.000 0.413 90 R N 0.886 121.440 120.500 0.090 0.000 2.081 90 R HA -0.130 4.212 4.340 0.004 0.000 0.235 90 R C 2.453 178.827 176.300 0.123 0.000 1.131 90 R CA 1.488 57.677 56.100 0.148 0.000 0.960 90 R CB -0.563 29.805 30.300 0.113 0.000 0.856 90 R HN 0.365 nan 8.270 nan 0.000 0.436 91 A N 1.048 123.923 122.820 0.092 0.000 1.933 91 A HA -0.191 4.132 4.320 0.004 0.000 0.218 91 A C 1.969 179.601 177.584 0.080 0.000 1.175 91 A CA 1.101 53.184 52.037 0.077 0.000 0.628 91 A CB -0.599 18.443 19.000 0.070 0.000 0.814 91 A HN 0.385 nan 8.150 nan 0.000 0.444 92 F N 0.275 120.185 119.950 -0.067 0.000 2.102 92 F HA -0.206 4.323 4.527 0.004 0.000 0.298 92 F C 2.442 178.198 175.800 -0.073 0.000 1.105 92 F CA 2.186 60.123 58.000 -0.105 0.000 1.239 92 F CB -0.304 38.574 39.000 -0.203 0.000 0.991 92 F HN 0.347 nan 8.300 nan 0.000 0.474 93 H N 0.113 119.257 119.070 0.123 0.000 2.353 93 H HA -0.128 4.430 4.556 0.004 0.000 0.300 93 H C 1.868 177.146 175.328 -0.084 0.000 1.090 93 H CA 1.686 57.732 56.048 -0.003 0.000 1.327 93 H CB -0.663 29.154 29.762 0.093 0.000 1.383 93 H HN 0.324 nan 8.280 nan 0.000 0.508 94 D N 0.557 121.005 120.400 0.081 0.000 2.144 94 D HA -0.109 4.534 4.640 0.004 0.000 0.200 94 D C 2.217 178.499 176.300 -0.030 0.000 0.978 94 D CA 0.749 54.763 54.000 0.022 0.000 0.833 94 D CB -0.005 40.811 40.800 0.028 0.000 0.961 94 D HN 0.322 nan 8.370 nan 0.000 0.470 95 K N 0.382 120.747 120.400 -0.058 0.000 2.057 95 K HA -0.114 4.208 4.320 0.004 0.000 0.207 95 K C 2.139 178.719 176.600 -0.034 0.000 1.049 95 K CA 1.021 57.282 56.287 -0.043 0.000 0.931 95 K CB -0.149 32.307 32.500 -0.074 0.000 0.714 95 K HN 0.097 nan 8.250 nan 0.000 0.440 96 C N 0.454 119.627 119.300 -0.212 0.000 2.413 96 C HA -0.117 4.346 4.460 0.004 0.000 0.276 96 C C 2.893 177.844 174.990 -0.064 0.000 1.236 96 C CA 1.098 59.998 59.018 -0.196 0.000 1.735 96 C CB -0.979 26.557 27.740 -0.339 0.000 2.031 96 C HN 0.668 nan 8.230 nan 0.000 0.474 97 A N 0.270 123.055 122.820 -0.059 0.000 1.933 97 A HA 0.063 4.386 4.320 0.004 0.000 0.218 97 A C 2.336 179.875 177.584 -0.076 0.000 1.175 97 A CA 2.004 54.011 52.037 -0.050 0.000 0.628 97 A CB -0.863 18.114 19.000 -0.039 0.000 0.814 97 A HN 0.613 nan 8.150 nan 0.000 0.444 98 A N -1.378 121.375 122.820 -0.112 0.000 2.019 98 A HA -0.169 4.154 4.320 0.004 0.000 0.219 98 A C 1.727 179.074 177.584 -0.395 0.000 1.164 98 A CA 1.403 53.299 52.037 -0.235 0.000 0.644 98 A CB -0.719 18.114 19.000 -0.278 0.000 0.805 98 A HN 0.683 nan 8.150 nan 0.000 0.449 99 H N -1.134 117.889 119.070 -0.078 0.000 2.520 99 H HA 0.182 4.740 4.556 0.004 0.000 0.284 99 H C -0.244 175.051 175.328 -0.055 0.000 1.037 99 H CA 0.408 56.409 56.048 -0.077 0.000 1.168 99 H CB 0.113 29.808 29.762 -0.111 0.000 1.497 99 H HN 0.514 nan 8.280 nan 0.000 0.547 100 K N 0.240 120.651 120.400 0.018 0.000 3.117 100 K HA -0.123 4.199 4.320 0.004 0.000 0.269 100 K C -0.871 175.780 176.600 0.086 0.000 1.098 100 K CA 0.202 56.525 56.287 0.059 0.000 0.785 100 K CB -1.499 31.080 32.500 0.132 0.000 1.242 100 K HN 0.002 nan 8.250 nan 0.000 0.491 101 V N 0.412 120.323 119.914 -0.004 0.000 2.604 101 V HA 0.366 4.489 4.120 0.004 0.000 0.305 101 V C 0.330 176.392 176.094 -0.053 0.000 1.043 101 V CA -0.672 61.594 62.300 -0.057 0.000 0.888 101 V CB 2.284 34.069 31.823 -0.064 0.000 0.995 101 V HN 0.183 nan 8.190 nan 0.000 0.429 102 T N 3.037 117.558 114.554 -0.055 0.000 2.771 102 T HA 0.469 4.821 4.350 0.004 0.000 0.281 102 T C 0.433 175.270 174.700 0.228 0.000 0.982 102 T CA -0.273 61.869 62.100 0.070 0.000 0.978 102 T CB 1.344 70.266 68.868 0.089 0.000 0.930 102 T HN 0.956 nan 8.240 nan 0.000 0.447 103 G N 2.120 111.070 108.800 0.250 0.000 2.396 103 G HA2 0.321 4.283 3.960 0.004 0.000 0.292 103 G HA3 0.321 4.283 3.960 0.004 0.000 0.292 103 G C 0.435 175.477 174.900 0.237 0.000 1.106 103 G CA -0.365 44.914 45.100 0.299 0.000 1.055 103 G HN 0.929 nan 8.290 nan 0.000 0.424 104 Y N 1.539 121.932 120.300 0.156 0.000 2.497 104 Y HA 0.645 5.198 4.550 0.004 0.000 0.265 104 Y C 0.786 176.682 175.900 -0.005 0.000 1.111 104 Y CA -0.199 57.951 58.100 0.084 0.000 1.288 104 Y CB 0.276 38.791 38.460 0.091 0.000 1.082 104 Y HN 0.667 nan 8.280 nan 0.000 0.536 105 A N 0.422 122.868 122.820 -0.623 0.000 2.564 105 A HA 0.675 4.997 4.320 0.004 0.000 0.291 105 A C -1.507 175.822 177.584 -0.424 0.000 1.102 105 A CA -0.304 51.415 52.037 -0.531 0.000 0.660 105 A CB 0.881 19.494 19.000 -0.645 0.000 1.283 105 A HN 0.575 nan 8.150 nan 0.000 0.430 106 V N -1.338 118.373 119.914 -0.338 0.000 2.555 106 V HA 0.997 5.119 4.120 0.004 0.000 0.302 106 V C 0.385 176.371 176.094 -0.180 0.000 1.038 106 V CA 0.369 62.535 62.300 -0.224 0.000 0.887 106 V CB 0.564 32.285 31.823 -0.169 0.000 0.991 106 V HN 2.885 nan 8.190 nan 0.000 0.434 107 G N 4.081 112.812 108.800 -0.115 0.000 2.362 107 G HA2 0.088 4.050 3.960 0.004 0.000 0.517 107 G HA3 0.088 4.050 3.960 0.004 0.000 0.517 107 G C -3.403 171.470 174.900 -0.046 0.000 1.256 107 G CA -0.479 44.568 45.100 -0.089 0.000 1.027 107 G HN 0.814 nan 8.290 nan 0.000 0.491 108 P HA 0.442 nan 4.420 nan 0.000 0.265 108 P C -0.196 177.121 177.300 0.029 0.000 1.193 108 P CA 0.213 63.299 63.100 -0.023 0.000 0.765 108 P CB 0.391 32.132 31.700 0.068 0.000 0.823 109 I N 3.596 124.150 120.570 -0.026 0.000 2.382 109 I HA 0.267 4.439 4.170 0.004 0.000 0.286 109 I C 0.223 176.384 176.117 0.073 0.000 1.002 109 I CA -0.871 60.458 61.300 0.048 0.000 1.135 109 I CB 0.713 38.711 38.000 -0.002 0.000 1.288 109 I HN 0.278 nan 8.210 nan 0.000 0.448 113 S N -0.515 115.198 115.700 0.021 0.000 2.596 113 S HA 0.339 4.811 4.470 0.004 0.000 0.270 113 S C 0.355 174.916 174.600 -0.065 0.000 1.155 113 S CA -0.803 57.378 58.200 -0.031 0.000 0.827 113 S CB 1.990 65.174 63.200 -0.026 0.000 1.130 113 S HN 0.154 nan 8.310 nan 0.000 0.467 114 E N 0.704 120.780 120.200 -0.207 0.000 2.110 114 E HA -0.181 4.172 4.350 0.004 0.000 0.193 114 E C 1.658 178.189 176.600 -0.115 0.000 0.988 114 E CA 1.244 57.387 56.400 -0.428 0.000 0.804 114 E CB -0.095 29.112 29.700 -0.822 0.000 0.745 114 E HN 0.787 nan 8.360 nan 0.000 0.458 115 E N 1.170 121.334 120.200 -0.059 0.000 2.085 115 E HA -0.247 4.106 4.350 0.004 0.000 0.194 115 E C 1.756 178.399 176.600 0.071 0.000 0.994 115 E CA 1.122 57.535 56.400 0.022 0.000 0.801 115 E CB 0.089 29.794 29.700 0.008 0.000 0.743 115 E HN 0.303 nan 8.360 nan 0.000 0.453 116 E N 0.214 120.452 120.200 0.063 0.000 2.110 116 E HA -0.174 4.179 4.350 0.004 0.000 0.193 116 E C 2.251 178.948 176.600 0.161 0.000 0.988 116 E CA 1.109 57.564 56.400 0.091 0.000 0.804 116 E CB -0.083 29.665 29.700 0.079 0.000 0.745 116 E HN 0.384 nan 8.360 nan 0.000 0.458 117 I N 1.528 122.225 120.570 0.213 0.000 2.179 117 I HA -0.266 3.906 4.170 0.004 0.000 0.242 117 I C 1.908 178.254 176.117 0.383 0.000 1.088 117 I CA 1.001 62.514 61.300 0.355 0.000 1.357 117 I CB -0.305 37.945 38.000 0.417 0.000 1.051 117 I HN 0.008 nan 8.210 nan 0.000 0.409 118 D N 0.973 121.559 120.400 0.310 0.000 2.116 118 D HA -0.187 4.455 4.640 0.004 0.000 0.193 118 D C 2.342 178.777 176.300 0.226 0.000 0.998 118 D CA 1.398 55.552 54.000 0.257 0.000 0.836 118 D CB -0.310 40.617 40.800 0.213 0.000 0.951 118 D HN 0.293 nan 8.370 nan 0.000 0.449 119 R N 0.453 121.059 120.500 0.177 0.000 2.096 119 R HA -0.011 4.331 4.340 0.004 0.000 0.235 119 R C 2.289 178.683 176.300 0.155 0.000 1.127 119 R CA 1.186 57.367 56.100 0.136 0.000 0.968 119 R CB -0.227 30.116 30.300 0.071 0.000 0.861 119 R HN 0.116 nan 8.270 nan 0.000 0.440 120 A N 0.399 123.326 122.820 0.177 0.000 1.930 120 A HA -0.122 4.201 4.320 0.004 0.000 0.217 120 A C 1.844 179.504 177.584 0.128 0.000 1.175 120 A CA 1.067 53.198 52.037 0.157 0.000 0.627 120 A CB -0.477 18.605 19.000 0.136 0.000 0.815 120 A HN 0.186 nan 8.150 nan 0.000 0.443 121 F N 0.577 120.532 119.950 0.009 0.000 2.146 121 F HA -0.117 4.412 4.527 0.004 0.000 0.298 121 F C 2.128 177.820 175.800 -0.180 0.000 1.096 121 F CA 1.637 59.506 58.000 -0.219 0.000 1.275 121 F CB -0.197 38.410 39.000 -0.654 0.000 1.008 121 F HN 0.201 nan 8.300 nan 0.000 0.480 122 D N -1.055 119.439 120.400 0.155 0.000 2.144 122 D HA -0.240 4.402 4.640 0.004 0.000 0.199 122 D C 1.986 178.430 176.300 0.240 0.000 0.984 122 D CA 1.259 55.407 54.000 0.247 0.000 0.834 122 D CB -0.625 40.319 40.800 0.239 0.000 0.955 122 D HN 0.328 nan 8.370 nan 0.000 0.465 123 Y N 1.701 122.034 120.300 0.056 0.000 2.145 123 Y HA -0.150 4.402 4.550 0.004 0.000 0.286 123 Y C 2.256 178.142 175.900 -0.024 0.000 1.145 123 Y CA 1.715 59.817 58.100 0.004 0.000 1.148 123 Y CB -0.478 37.961 38.460 -0.035 0.000 0.981 123 Y HN -0.062 nan 8.280 nan 0.000 0.507 124 A N 0.660 123.418 122.820 -0.102 0.000 1.908 124 A HA -0.275 4.048 4.320 0.004 0.000 0.218 124 A C 2.336 179.828 177.584 -0.154 0.000 1.181 124 A CA 2.177 54.027 52.037 -0.311 0.000 0.627 124 A CB -0.875 17.887 19.000 -0.397 0.000 0.818 124 A HN 0.572 nan 8.150 nan 0.000 0.445 125 K N -0.524 119.979 120.400 0.171 0.000 2.057 125 K HA -0.133 4.190 4.320 0.004 0.000 0.207 125 K C 2.254 178.944 176.600 0.149 0.000 1.049 125 K CA 1.360 57.846 56.287 0.332 0.000 0.931 125 K CB -0.178 32.641 32.500 0.531 0.000 0.714 125 K HN 0.446 nan 8.250 nan 0.000 0.440 126 R N -0.042 120.516 120.500 0.097 0.000 2.120 126 R HA -0.067 4.275 4.340 0.004 0.000 0.234 126 R C 2.074 178.379 176.300 0.009 0.000 1.123 126 R CA 1.226 57.364 56.100 0.063 0.000 0.975 126 R CB -0.060 30.284 30.300 0.074 0.000 0.866 126 R HN 0.078 nan 8.270 nan 0.000 0.446 127 V N -0.375 119.467 119.914 -0.119 0.000 3.129 127 V HA 0.083 4.205 4.120 0.004 0.000 0.259 127 V C 1.280 177.411 176.094 0.062 0.000 1.116 127 V CA 1.158 63.386 62.300 -0.121 0.000 1.127 127 V CB 0.146 31.672 31.823 -0.495 0.000 0.742 127 V HN 0.687 nan 8.190 nan 0.000 0.474 128 G N 1.039 109.832 108.800 -0.012 0.000 2.137 128 G HA2 -0.184 3.779 3.960 0.004 0.000 0.237 128 G HA3 -0.184 3.779 3.960 0.004 0.000 0.237 128 G C 0.167 175.015 174.900 -0.087 0.000 1.002 128 G CA 0.289 45.380 45.100 -0.016 0.000 0.702 128 G HN 0.993 nan 8.290 nan 0.000 0.515 129 V N -3.600 116.193 119.914 -0.201 0.000 2.966 129 V HA 0.874 4.997 4.120 0.004 0.000 0.317 129 V C 0.805 176.573 176.094 -0.543 0.000 1.070 129 V CA -0.543 61.588 62.300 -0.282 0.000 1.008 129 V CB 1.774 33.419 31.823 -0.296 0.000 1.070 129 V HN 0.110 nan 8.190 nan 0.000 0.457 130 K N 1.057 121.189 120.400 -0.447 0.000 2.469 130 K HA 0.455 4.778 4.320 0.004 0.000 0.204 130 K C -0.895 175.497 176.600 -0.347 0.000 1.047 130 K CA -0.222 55.749 56.287 -0.526 0.000 1.072 130 K CB 1.083 33.554 32.500 -0.049 0.000 0.863 130 K HN 0.556 nan 8.250 nan 0.000 0.530 131 L N 1.222 122.235 121.223 -0.351 0.000 2.409 131 L HA 0.516 4.858 4.340 0.004 0.000 0.272 131 L C -1.511 175.177 176.870 -0.303 0.000 0.980 131 L CA -0.669 54.054 54.840 -0.194 0.000 0.826 131 L CB 1.428 43.446 42.059 -0.069 0.000 1.268 131 L HN -0.012 nan 8.230 nan 0.000 0.407 132 I N 5.611 126.001 120.570 -0.299 0.000 2.389 132 I HA 0.434 4.607 4.170 0.004 0.000 0.288 132 I C -0.707 175.120 176.117 -0.484 0.000 0.999 132 I CA -0.984 60.069 61.300 -0.413 0.000 1.129 132 I CB 2.028 39.714 38.000 -0.525 0.000 1.288 132 I HN 0.253 nan 8.210 nan 0.000 0.444 133 V N 5.517 125.194 119.914 -0.395 0.000 2.383 133 V HA 0.698 4.821 4.120 0.004 0.000 0.275 133 V C 0.589 176.422 176.094 -0.436 0.000 1.036 133 V CA -0.246 61.828 62.300 -0.377 0.000 0.889 133 V CB 0.993 32.679 31.823 -0.228 0.000 0.985 133 V HN 0.925 nan 8.190 nan 0.000 0.459 134 G N 2.874 111.333 108.800 -0.568 0.000 2.642 134 G HA2 0.645 4.607 3.960 0.004 0.000 0.293 134 G HA3 0.645 4.607 3.960 0.004 0.000 0.293 134 G C -1.438 173.313 174.900 -0.249 0.000 1.341 134 G CA -0.587 44.267 45.100 -0.410 0.000 0.916 134 G HN 0.489 nan 8.290 nan 0.000 0.474 135 V N 2.561 122.352 119.914 -0.205 0.000 2.380 135 V HA 0.368 4.491 4.120 0.004 0.000 0.268 135 V C -2.247 173.857 176.094 0.017 0.000 1.008 135 V CA -1.164 61.003 62.300 -0.222 0.000 0.823 135 V CB 1.109 32.527 31.823 -0.674 0.000 1.053 135 V HN 0.642 nan 8.190 nan 0.000 0.446 136 P HA 0.380 nan 4.420 nan 0.000 0.288 136 P C -0.424 176.971 177.300 0.159 0.000 1.267 136 P CA -0.591 62.620 63.100 0.184 0.000 0.815 136 P CB 1.053 32.866 31.700 0.188 0.000 0.989 137 N N 1.515 120.262 118.700 0.079 0.000 2.353 137 N HA -0.066 4.676 4.740 0.004 0.000 0.248 137 N C 1.130 176.658 175.510 0.029 0.000 1.240 137 N CA 0.187 53.227 53.050 -0.016 0.000 0.862 137 N CB -0.254 38.241 38.487 0.013 0.000 1.086 137 N HN 0.368 nan 8.380 nan 0.000 0.453 138 Y N 0.744 121.024 120.300 -0.034 0.000 2.151 138 Y HA -0.222 4.331 4.550 0.004 0.000 0.284 138 Y C 2.202 178.119 175.900 0.028 0.000 1.166 138 Y CA 1.490 59.564 58.100 -0.042 0.000 1.163 138 Y CB -0.297 38.071 38.460 -0.154 0.000 0.974 138 Y HN 0.645 nan 8.280 nan 0.000 0.511 139 E N 0.403 120.710 120.200 0.179 0.000 2.409 139 E HA -0.148 4.205 4.350 0.004 0.000 0.198 139 E C 1.440 178.096 176.600 0.093 0.000 1.024 139 E CA 1.063 57.532 56.400 0.114 0.000 0.861 139 E CB -0.670 29.073 29.700 0.072 0.000 0.788 139 E HN 0.517 nan 8.360 nan 0.000 0.521 140 L N 0.524 121.808 121.223 0.101 0.000 2.592 140 L HA 0.146 4.489 4.340 0.004 0.000 0.227 140 L C 2.315 179.253 176.870 0.113 0.000 1.127 140 L CA -0.152 54.748 54.840 0.099 0.000 0.884 140 L CB -0.195 41.917 42.059 0.088 0.000 1.065 140 L HN 0.021 nan 8.230 nan 0.000 0.457 141 L N 0.492 121.784 121.223 0.115 0.000 2.079 141 L HA -0.165 4.178 4.340 0.004 0.000 0.210 141 L C -0.175 176.717 176.870 0.037 0.000 1.081 141 L CA 1.554 56.440 54.840 0.077 0.000 0.752 141 L CB -1.533 40.609 42.059 0.138 0.000 0.896 141 L HN 0.253 nan 8.230 nan 0.000 0.433 142 P HA -0.222 nan 4.420 nan 0.000 0.216 142 P C 1.295 178.615 177.300 0.034 0.000 1.150 142 P CA 1.367 64.488 63.100 0.035 0.000 0.837 142 P CB -0.046 31.685 31.700 0.051 0.000 0.786 143 Y N 0.068 120.333 120.300 -0.059 0.000 2.200 143 Y HA -0.163 4.390 4.550 0.004 0.000 0.290 143 Y C 2.158 177.968 175.900 -0.150 0.000 1.137 143 Y CA 1.087 59.135 58.100 -0.087 0.000 1.163 143 Y CB -0.882 37.544 38.460 -0.056 0.000 0.988 143 Y HN -0.302 nan 8.280 nan 0.000 0.518 144 V N 0.478 120.343 119.914 -0.081 0.000 2.332 144 V HA -0.340 3.783 4.120 0.004 0.000 0.248 144 V C 2.347 178.283 176.094 -0.262 0.000 1.055 144 V CA 2.258 64.410 62.300 -0.246 0.000 1.038 144 V CB -0.702 30.892 31.823 -0.382 0.000 0.651 144 V HN 0.498 nan 8.190 nan 0.000 0.450 145 D N 0.232 120.525 120.400 -0.179 0.000 2.092 145 D HA -0.264 4.378 4.640 0.004 0.000 0.193 145 D C 2.265 178.447 176.300 -0.198 0.000 0.994 145 D CA 1.907 55.821 54.000 -0.144 0.000 0.828 145 D CB -0.031 40.715 40.800 -0.090 0.000 0.963 145 D HN 0.449 nan 8.370 nan 0.000 0.450 146 K N 0.251 120.495 120.400 -0.261 0.000 2.063 146 K HA -0.166 4.157 4.320 0.004 0.000 0.208 146 K C 2.103 178.461 176.600 -0.403 0.000 1.048 146 K CA 1.106 57.201 56.287 -0.319 0.000 0.928 146 K CB 0.144 32.400 32.500 -0.407 0.000 0.713 146 K HN -0.032 nan 8.250 nan 0.000 0.442 147 K N 0.456 120.499 120.400 -0.596 0.000 2.167 147 K HA -0.067 4.255 4.320 0.004 0.000 0.203 147 K C 2.153 178.449 176.600 -0.507 0.000 1.052 147 K CA 1.234 57.041 56.287 -0.801 0.000 0.956 147 K CB -0.170 31.357 32.500 -1.621 0.000 0.735 147 K HN 0.262 nan 8.250 nan 0.000 0.451 148 V N -0.796 118.973 119.914 -0.243 0.000 2.515 148 V HA -0.160 3.963 4.120 0.004 0.000 0.250 148 V C 2.006 178.071 176.094 -0.049 0.000 1.058 148 V CA 1.360 63.685 62.300 0.043 0.000 1.064 148 V CB -0.554 31.323 31.823 0.090 0.000 0.675 148 V HN 0.108 nan 8.190 nan 0.000 0.461 149 K N 0.487 120.815 120.400 -0.120 0.000 2.057 149 K HA -0.151 4.171 4.320 0.004 0.000 0.206 149 K C 2.335 178.849 176.600 -0.142 0.000 1.050 149 K CA 1.734 57.950 56.287 -0.118 0.000 0.935 149 K CB -0.204 32.222 32.500 -0.124 0.000 0.715 149 K HN 0.711 nan 8.250 nan 0.000 0.439 150 E N -0.121 119.971 120.200 -0.180 0.000 2.072 150 E HA -0.185 4.167 4.350 0.004 0.000 0.191 150 E C 1.147 177.531 176.600 -0.360 0.000 0.985 150 E CA 1.276 57.524 56.400 -0.254 0.000 0.801 150 E CB 0.113 29.654 29.700 -0.264 0.000 0.750 150 E HN 0.356 nan 8.360 nan 0.000 0.452 151 Y N -0.112 119.979 120.300 -0.348 0.000 2.481 151 Y HA 0.121 4.674 4.550 0.004 0.000 0.258 151 Y C 0.179 175.749 175.900 -0.550 0.000 1.103 151 Y CA 0.460 58.210 58.100 -0.583 0.000 1.287 151 Y CB 0.722 38.576 38.460 -1.010 0.000 1.108 151 Y HN -0.005 nan 8.280 nan 0.000 0.529 152 D N 0.216 120.539 120.400 -0.129 0.000 2.705 152 D HA -0.214 4.428 4.640 0.004 0.000 0.240 152 D C -1.352 175.089 176.300 0.235 0.000 1.137 152 D CA 0.507 54.512 54.000 0.008 0.000 0.677 152 D CB -1.343 39.469 40.800 0.020 0.000 1.049 152 D HN -0.025 nan 8.370 nan 0.000 0.427 153 F N 0.310 120.358 119.950 0.164 0.000 2.538 153 F HA 0.495 5.025 4.527 0.004 0.000 0.325 153 F C 1.151 176.973 175.800 0.038 0.000 1.066 153 F CA -1.035 57.050 58.000 0.142 0.000 0.946 153 F CB 1.113 40.208 39.000 0.157 0.000 1.199 153 F HN -0.051 nan 8.300 nan 0.000 0.473 154 H N 0.083 119.237 119.070 0.139 0.000 2.505 154 H HA 0.336 4.895 4.556 0.004 0.000 0.351 154 H C -1.342 174.056 175.328 0.116 0.000 1.151 154 H CA 0.023 56.053 56.048 -0.031 0.000 1.339 154 H CB 0.862 30.407 29.762 -0.361 0.000 1.483 154 H HN 0.495 nan 8.280 nan 0.000 0.558 155 Y N 0.971 121.366 120.300 0.158 0.000 2.331 155 Y HA 0.539 5.091 4.550 0.004 0.000 0.326 155 Y C -1.294 174.733 175.900 0.211 0.000 1.020 155 Y CA -1.018 57.166 58.100 0.139 0.000 1.136 155 Y CB 1.007 39.565 38.460 0.163 0.000 1.157 155 Y HN 0.762 nan 8.280 nan 0.000 0.444 156 A N 7.768 130.593 122.820 0.008 0.000 2.267 156 A HA 0.604 4.926 4.320 0.004 0.000 0.315 156 A C -0.911 176.593 177.584 -0.133 0.000 1.297 156 A CA -0.630 51.453 52.037 0.077 0.000 0.865 156 A CB -0.023 19.032 19.000 0.092 0.000 1.165 156 A HN 0.770 nan 8.150 nan 0.000 0.513 157 I N 3.031 123.559 120.570 -0.069 0.000 2.452 157 I HA 0.054 4.227 4.170 0.004 0.000 0.287 157 I C 0.761 176.713 176.117 -0.275 0.000 1.079 157 I CA 0.052 61.203 61.300 -0.247 0.000 1.387 157 I CB 0.563 38.288 38.000 -0.458 0.000 1.404 157 I HN 0.703 nan 8.210 nan 0.000 0.522 158 H N 7.462 126.259 119.070 -0.455 0.000 2.864 158 H HA 0.267 4.825 4.556 0.004 0.000 0.281 158 H C -0.526 174.387 175.328 -0.692 0.000 1.093 158 H CA -1.279 54.471 56.048 -0.496 0.000 1.453 158 H CB 0.692 30.200 29.762 -0.424 0.000 1.462 158 H HN 0.464 nan 8.280 nan 0.000 0.480 159 L N 3.000 123.930 121.223 -0.488 0.000 2.452 159 L HA 0.197 4.540 4.340 0.004 0.000 0.267 159 L C -0.231 176.273 176.870 -0.610 0.000 1.188 159 L CA 0.128 54.715 54.840 -0.421 0.000 0.821 159 L CB 0.718 42.711 42.059 -0.110 0.000 1.102 159 L HN 0.690 nan 8.230 nan 0.000 0.470 160 H N 0.859 119.782 119.070 -0.244 0.000 3.233 160 H HA 0.460 5.018 4.556 0.004 0.000 0.263 160 H C 0.836 175.827 175.328 -0.561 0.000 1.168 160 H CA -0.139 55.628 56.048 -0.468 0.000 1.159 160 H CB 0.854 30.427 29.762 -0.314 0.000 1.593 160 H HN 1.151 nan 8.280 nan 0.000 0.580 161 G N 1.632 110.356 108.800 -0.128 0.000 2.741 161 G HA2 -0.230 3.732 3.960 0.004 0.000 0.222 161 G HA3 -0.230 3.732 3.960 0.004 0.000 0.222 161 G C -1.852 173.024 174.900 -0.039 0.000 1.364 161 G CA -0.273 44.795 45.100 -0.054 0.000 0.866 161 G HN 0.130 nan 8.290 nan 0.000 0.555 162 P HA 0.088 nan 4.420 nan 0.000 0.233 162 P C 0.708 178.000 177.300 -0.014 0.000 1.167 162 P CA 1.389 64.491 63.100 0.003 0.000 0.770 162 P CB 0.116 31.828 31.700 0.019 0.000 0.837 163 D N -0.295 120.082 120.400 -0.038 0.000 2.347 163 D HA 0.044 4.687 4.640 0.004 0.000 0.215 163 D C 0.602 176.870 176.300 -0.055 0.000 0.976 163 D CA 0.746 54.720 54.000 -0.044 0.000 0.884 163 D CB 0.342 41.110 40.800 -0.054 0.000 0.915 163 D HN 0.258 nan 8.370 nan 0.000 0.526 164 I N -0.116 120.419 120.570 -0.058 0.000 2.509 164 I HA 0.014 4.186 4.170 0.004 0.000 0.293 164 I C 1.246 177.347 176.117 -0.027 0.000 1.020 164 I CA -0.489 60.778 61.300 -0.054 0.000 1.088 164 I CB 2.404 40.359 38.000 -0.075 0.000 1.267 164 I HN -0.481 nan 8.210 nan 0.000 0.430 165 K N 1.453 121.832 120.400 -0.035 0.000 2.155 165 K HA 0.098 4.421 4.320 0.004 0.000 0.203 165 K C 0.565 177.139 176.600 -0.043 0.000 1.052 165 K CA 0.900 57.173 56.287 -0.024 0.000 0.948 165 K CB -0.265 32.224 32.500 -0.019 0.000 0.728 165 K HN 0.769 nan 8.250 nan 0.000 0.448 166 T N 1.065 115.532 114.554 -0.145 0.000 2.799 166 T HA 0.384 4.736 4.350 0.004 0.000 0.286 166 T C -0.859 173.665 174.700 -0.293 0.000 0.973 166 T CA -0.455 61.381 62.100 -0.441 0.000 1.035 166 T CB 0.308 68.710 68.868 -0.777 0.000 0.932 166 T HN 0.404 nan 8.240 nan 0.000 0.469 167 Y N 1.148 121.429 120.300 -0.032 0.000 3.078 167 Y HA -0.149 4.403 4.550 0.004 0.000 0.202 167 Y C -1.651 174.230 175.900 -0.032 0.000 1.322 167 Y CA -0.548 57.535 58.100 -0.029 0.000 1.118 167 Y CB -2.112 36.261 38.460 -0.145 0.000 1.343 167 Y HN 0.556 nan 8.280 nan 0.000 0.499 168 P HA -0.076 nan 4.420 nan 0.000 0.219 168 P C 0.376 177.717 177.300 0.068 0.000 1.150 168 P CA 2.180 65.320 63.100 0.067 0.000 0.814 168 P CB 0.490 32.224 31.700 0.058 0.000 0.787 169 D N -3.115 117.344 120.400 0.099 0.000 2.677 169 D HA 0.375 5.017 4.640 0.004 0.000 0.298 169 D C 0.752 177.113 176.300 0.101 0.000 1.250 169 D CA -0.696 53.360 54.000 0.092 0.000 0.888 169 D CB 0.089 40.944 40.800 0.093 0.000 1.397 169 D HN -0.133 nan 8.370 nan 0.000 0.461 170 A N -0.383 122.500 122.820 0.104 0.000 1.930 170 A HA -0.045 4.277 4.320 0.004 0.000 0.217 170 A C 1.892 179.464 177.584 -0.019 0.000 1.175 170 A CA 2.199 54.288 52.037 0.087 0.000 0.627 170 A CB -1.243 17.880 19.000 0.205 0.000 0.815 170 A HN 0.623 nan 8.150 nan 0.000 0.443 171 T N -0.254 114.350 114.554 0.083 0.000 2.788 171 T HA -0.153 4.199 4.350 0.004 0.000 0.268 171 T C 1.639 176.393 174.700 0.090 0.000 1.044 171 T CA 1.763 63.885 62.100 0.037 0.000 1.139 171 T CB -0.383 68.590 68.868 0.175 0.000 0.867 171 T HN 0.677 nan 8.240 nan 0.000 0.454 172 D N 0.484 120.976 120.400 0.153 0.000 2.144 172 D HA -0.074 4.568 4.640 0.004 0.000 0.200 172 D C 2.004 178.530 176.300 0.377 0.000 0.978 172 D CA 0.594 54.753 54.000 0.265 0.000 0.833 172 D CB -0.105 40.857 40.800 0.271 0.000 0.961 172 D HN 0.167 nan 8.370 nan 0.000 0.470 173 V N 0.350 120.423 119.914 0.265 0.000 2.358 173 V HA -0.154 3.968 4.120 0.004 0.000 0.246 173 V C 2.071 178.253 176.094 0.148 0.000 1.047 173 V CA 1.396 63.833 62.300 0.228 0.000 1.035 173 V CB -0.745 31.113 31.823 0.058 0.000 0.658 173 V HN 0.482 nan 8.190 nan 0.000 0.452 174 W N 0.686 121.857 121.300 -0.215 0.000 2.333 174 W HA -0.217 4.446 4.660 0.005 0.000 0.316 174 W C 2.265 178.695 176.519 -0.148 0.000 1.215 174 W CA 2.319 59.467 57.345 -0.329 0.000 1.278 174 W CB -0.370 28.586 29.460 -0.840 0.000 1.154 174 W HN 0.164 nan 8.180 nan 0.000 0.486 175 V N 0.636 120.565 119.914 0.026 0.000 2.469 175 V HA -0.313 3.809 4.120 0.004 0.000 0.251 175 V C 1.861 177.808 176.094 -0.244 0.000 1.064 175 V CA 2.353 64.580 62.300 -0.122 0.000 1.066 175 V CB -1.142 30.635 31.823 -0.078 0.000 0.667 175 V HN 0.189 nan 8.190 nan 0.000 0.461 176 H N -0.318 118.729 119.070 -0.038 0.000 2.548 176 H HA -0.010 4.549 4.556 0.004 0.000 0.268 176 H C 2.133 177.440 175.328 -0.034 0.000 0.975 176 H CA 1.492 57.539 56.048 -0.001 0.000 1.195 176 H CB 0.160 30.023 29.762 0.169 0.000 1.397 176 H HN 0.637 nan 8.280 nan 0.000 0.572 177 T N -2.599 111.930 114.554 -0.041 0.000 2.959 177 T HA 0.003 4.356 4.350 0.004 0.000 0.254 177 T C 1.661 176.190 174.700 -0.284 0.000 1.003 177 T CA -0.163 61.873 62.100 -0.106 0.000 0.950 177 T CB 0.226 69.063 68.868 -0.052 0.000 1.090 177 T HN 0.368 nan 8.240 nan 0.000 0.503 178 K N 1.329 121.413 120.400 -0.526 0.000 2.209 178 K HA -0.048 4.274 4.320 0.004 0.000 0.204 178 K C 0.897 177.277 176.600 -0.368 0.000 1.048 178 K CA 1.540 57.390 56.287 -0.728 0.000 0.940 178 K CB -0.193 31.650 32.500 -1.095 0.000 0.729 178 K HN 0.150 nan 8.250 nan 0.000 0.451 179 D N 0.559 120.813 120.400 -0.244 0.000 2.349 179 D HA 0.188 4.830 4.640 0.004 0.000 0.214 179 D C 0.592 176.830 176.300 -0.103 0.000 1.063 179 D CA 0.165 54.076 54.000 -0.148 0.000 0.847 179 D CB 0.263 40.992 40.800 -0.119 0.000 0.933 179 D HN 0.176 nan 8.370 nan 0.000 0.513 180 L N -0.179 120.982 121.223 -0.103 0.000 2.635 180 L HA 0.249 4.592 4.340 0.004 0.000 0.250 180 L C 0.844 177.684 176.870 -0.051 0.000 1.117 180 L CA -0.988 53.814 54.840 -0.064 0.000 0.834 180 L CB 0.588 42.620 42.059 -0.045 0.000 1.544 180 L HN -0.143 nan 8.230 nan 0.000 0.511 181 D N 0.475 120.852 120.400 -0.038 0.000 2.506 181 D HA -0.027 4.615 4.640 0.004 0.000 0.234 181 D C -1.800 174.503 176.300 0.005 0.000 1.143 181 D CA -0.896 53.087 54.000 -0.028 0.000 0.871 181 D CB 1.621 42.397 40.800 -0.041 0.000 1.190 181 D HN 0.184 nan 8.370 nan 0.000 0.459 182 P HA -0.075 nan 4.420 nan 0.000 0.221 182 P C 0.819 178.215 177.300 0.160 0.000 1.145 182 P CA 1.000 64.155 63.100 0.092 0.000 0.795 182 P CB 0.183 31.933 31.700 0.082 0.000 0.775 183 R N -1.014 119.469 120.500 -0.029 0.000 2.323 183 R HA 0.142 4.485 4.340 0.004 0.000 0.198 183 R C 0.522 176.872 176.300 0.083 0.000 0.988 183 R CA 0.171 56.109 56.100 -0.270 0.000 1.041 183 R CB -0.291 29.709 30.300 -0.500 0.000 0.926 183 R HN 0.262 nan 8.270 nan 0.000 0.476 184 I N 0.563 121.282 120.570 0.248 0.000 2.321 184 I HA 0.361 4.534 4.170 0.004 0.000 0.291 184 I C 0.534 176.894 176.117 0.405 0.000 0.998 184 I CA -0.459 61.032 61.300 0.317 0.000 1.227 184 I CB 1.758 39.837 38.000 0.131 0.000 1.368 184 I HN 0.026 nan 8.210 nan 0.000 0.466 188 L N 5.461 126.654 121.223 -0.050 0.000 2.485 188 L HA 0.428 4.770 4.340 0.004 0.000 0.279 188 L C 0.181 177.054 176.870 0.005 0.000 1.124 188 L CA 1.258 56.080 54.840 -0.029 0.000 0.888 188 L CB 0.254 42.270 42.059 -0.073 0.000 1.217 188 L HN 0.720 nan 8.230 nan 0.000 0.464 189 D N 3.912 124.353 120.400 0.068 0.000 2.396 189 D HA 0.083 4.725 4.640 0.004 0.000 0.225 189 D C 1.162 177.507 176.300 0.076 0.000 1.121 189 D CA -0.072 54.013 54.000 0.143 0.000 0.853 189 D CB 1.541 42.523 40.800 0.303 0.000 1.043 189 D HN 0.492 nan 8.370 nan 0.000 0.500 190 V N 2.847 122.785 119.914 0.040 0.000 2.548 190 V HA 0.060 4.182 4.120 0.004 0.000 0.249 190 V C 1.903 177.984 176.094 -0.021 0.000 1.055 190 V CA 1.765 64.057 62.300 -0.015 0.000 1.065 190 V CB -0.710 31.078 31.823 -0.059 0.000 0.681 190 V HN 0.487 nan 8.190 nan 0.000 0.462 191 G N -0.694 108.089 108.800 -0.028 0.000 2.394 191 G HA2 -0.170 3.792 3.960 0.004 0.000 0.214 191 G HA3 -0.170 3.792 3.960 0.004 0.000 0.214 191 G C 1.459 176.347 174.900 -0.021 0.000 1.176 191 G CA 0.938 46.001 45.100 -0.063 0.000 0.786 191 G HN 0.606 nan 8.290 nan 0.000 0.533 192 H N 0.345 119.453 119.070 0.063 0.000 2.387 192 H HA -0.048 4.511 4.556 0.004 0.000 0.299 192 H C 2.264 177.608 175.328 0.027 0.000 1.090 192 H CA 1.416 57.490 56.048 0.043 0.000 1.332 192 H CB -0.295 29.487 29.762 0.033 0.000 1.386 192 H HN 0.308 nan 8.280 nan 0.000 0.516 193 D N 0.291 120.774 120.400 0.137 0.000 2.097 193 D HA -0.123 4.519 4.640 0.004 0.000 0.195 193 D C 2.277 178.609 176.300 0.054 0.000 0.989 193 D CA 0.474 54.523 54.000 0.081 0.000 0.827 193 D CB -0.155 40.676 40.800 0.052 0.000 0.966 193 D HN 0.145 nan 8.370 nan 0.000 0.456 194 L N 0.508 121.749 121.223 0.030 0.000 2.093 194 L HA -0.020 4.323 4.340 0.004 0.000 0.208 194 L C 2.185 179.073 176.870 0.030 0.000 1.085 194 L CA 1.482 56.328 54.840 0.009 0.000 0.755 194 L CB -0.196 41.849 42.059 -0.022 0.000 0.904 194 L HN -0.068 nan 8.230 nan 0.000 0.435 195 R N -0.853 119.682 120.500 0.058 0.000 2.148 195 R HA -0.126 4.217 4.340 0.004 0.000 0.227 195 R C 1.494 177.829 176.300 0.059 0.000 1.103 195 R CA 1.137 57.277 56.100 0.067 0.000 0.983 195 R CB -0.451 29.917 30.300 0.113 0.000 0.874 195 R HN 0.349 nan 8.270 nan 0.000 0.451 196 N N -0.195 118.543 118.700 0.063 0.000 2.521 196 N HA -0.014 4.729 4.740 0.004 0.000 0.188 196 N C 0.384 175.917 175.510 0.038 0.000 1.146 196 N CA 0.839 53.919 53.050 0.050 0.000 0.893 196 N CB 0.493 39.014 38.487 0.057 0.000 0.975 196 N HN 0.341 nan 8.380 nan 0.000 0.451 197 G N -0.924 107.894 108.800 0.030 0.000 2.137 197 G HA2 -0.253 3.710 3.960 0.004 0.000 0.237 197 G HA3 -0.253 3.710 3.960 0.004 0.000 0.237 197 G C -0.081 174.829 174.900 0.016 0.000 1.002 197 G CA 0.268 45.380 45.100 0.019 0.000 0.702 197 G HN 0.373 nan 8.290 nan 0.000 0.515 198 C N 0.132 119.443 119.300 0.019 0.000 2.397 198 C HA 0.661 5.124 4.460 0.004 0.000 0.343 198 C C 0.332 175.317 174.990 -0.008 0.000 1.188 198 C CA -0.923 58.104 59.018 0.014 0.000 1.992 198 C CB 1.689 29.452 27.740 0.038 0.000 2.358 198 C HN 0.531 nan 8.230 nan 0.000 0.518 199 D N 2.710 123.094 120.400 -0.027 0.000 2.365 199 D HA 0.203 4.845 4.640 0.004 0.000 0.237 199 D C -1.234 175.028 176.300 -0.063 0.000 1.190 199 D CA -1.810 52.160 54.000 -0.051 0.000 0.867 199 D CB 1.204 41.968 40.800 -0.061 0.000 1.050 199 D HN 0.269 nan 8.370 nan 0.000 0.491 200 P HA -0.107 nan 4.420 nan 0.000 0.221 200 P C 1.492 178.734 177.300 -0.096 0.000 1.150 200 P CA 0.300 63.358 63.100 -0.070 0.000 0.800 200 P CB 0.559 32.210 31.700 -0.082 0.000 0.787 201 V N 0.952 120.803 119.914 -0.105 0.000 2.379 201 V HA -0.159 3.964 4.120 0.004 0.000 0.245 201 V C 2.831 178.854 176.094 -0.118 0.000 1.044 201 V CA 2.141 64.378 62.300 -0.105 0.000 1.036 201 V CB -1.696 30.071 31.823 -0.094 0.000 0.664 201 V HN 0.093 nan 8.190 nan 0.000 0.453 202 A N -0.171 122.574 122.820 -0.125 0.000 1.969 202 A HA -0.207 4.116 4.320 0.004 0.000 0.218 202 A C 1.948 179.376 177.584 -0.260 0.000 1.169 202 A CA 1.811 53.750 52.037 -0.164 0.000 0.635 202 A CB -0.531 18.384 19.000 -0.140 0.000 0.810 202 A HN 0.519 nan 8.150 nan 0.000 0.445 203 D N -0.365 119.898 120.400 -0.228 0.000 2.117 203 D HA -0.123 4.520 4.640 0.004 0.000 0.198 203 D C 1.839 177.961 176.300 -0.297 0.000 0.982 203 D CA 1.173 54.981 54.000 -0.319 0.000 0.828 203 D CB -0.411 40.372 40.800 -0.029 0.000 0.967 203 D HN 0.348 nan 8.370 nan 0.000 0.464 204 L N 1.344 122.475 121.223 -0.153 0.000 2.042 204 L HA -0.171 4.171 4.340 0.004 0.000 0.210 204 L C 2.030 178.852 176.870 -0.080 0.000 1.076 204 L CA 1.867 56.647 54.840 -0.100 0.000 0.749 204 L CB -0.432 41.562 42.059 -0.109 0.000 0.893 204 L HN -0.119 nan 8.230 nan 0.000 0.432 205 K N -0.573 119.747 120.400 -0.133 0.000 2.097 205 K HA -0.256 4.066 4.320 0.004 0.000 0.206 205 K C 2.296 178.847 176.600 -0.081 0.000 1.049 205 K CA 1.835 58.066 56.287 -0.093 0.000 0.933 205 K CB -0.110 32.315 32.500 -0.125 0.000 0.717 205 K HN 0.353 nan 8.250 nan 0.000 0.442 206 K N -0.967 119.212 120.400 -0.368 0.000 2.262 206 K HA -0.061 4.262 4.320 0.004 0.000 0.200 206 K C 0.682 176.883 176.600 -0.666 0.000 1.049 206 K CA 0.748 56.682 56.287 -0.587 0.000 0.979 206 K CB 0.270 32.194 32.500 -0.959 0.000 0.773 206 K HN 0.139 nan 8.250 nan 0.000 0.474 207 Y N 0.049 120.094 120.300 -0.426 0.000 2.481 207 Y HA 0.093 4.646 4.550 0.004 0.000 0.247 207 Y C 1.655 177.422 175.900 -0.222 0.000 1.151 207 Y CA -0.485 57.275 58.100 -0.567 0.000 1.238 207 Y CB -0.486 37.721 38.460 -0.422 0.000 1.179 207 Y HN 0.196 nan 8.280 nan 0.000 0.524 208 H N -0.661 118.410 119.070 0.002 0.000 2.431 208 H HA -0.187 4.372 4.556 0.004 0.000 0.297 208 H C 1.540 176.931 175.328 0.106 0.000 1.115 208 H CA 1.865 57.941 56.048 0.047 0.000 1.277 208 H CB -1.119 28.671 29.762 0.046 0.000 1.372 208 H HN 0.350 nan 8.280 nan 0.000 0.516 209 T N -0.941 113.408 114.554 -0.341 0.000 2.977 209 T HA -0.042 4.311 4.350 0.004 0.000 0.271 209 T C 1.736 176.463 174.700 0.044 0.000 1.105 209 T CA 0.940 63.019 62.100 -0.035 0.000 1.116 209 T CB -0.160 68.712 68.868 0.007 0.000 0.878 209 T HN 0.434 nan 8.240 nan 0.000 0.509 210 R N 0.393 120.870 120.500 -0.039 0.000 2.629 210 R HA 0.387 4.729 4.340 0.004 0.000 0.386 210 R C -0.928 174.956 176.300 -0.693 0.000 1.071 210 R CA -0.213 55.629 56.100 -0.431 0.000 1.104 210 R CB 1.161 31.468 30.300 0.011 0.000 1.370 210 R HN 0.242 nan 8.270 nan 0.000 0.574 211 V N 1.995 121.629 119.914 -0.467 0.000 2.348 211 V HA 0.191 4.314 4.120 0.004 0.000 0.270 211 V C 0.018 176.047 176.094 -0.108 0.000 1.037 211 V CA -0.076 62.074 62.300 -0.250 0.000 0.872 211 V CB 0.703 32.474 31.823 -0.088 0.000 1.002 211 V HN 0.241 nan 8.190 nan 0.000 0.464 212 F N 2.006 122.107 119.950 0.252 0.000 2.720 212 F HA 0.404 4.933 4.527 0.004 0.000 0.301 212 F C 0.777 176.737 175.800 0.266 0.000 1.103 212 F CA -0.456 57.689 58.000 0.242 0.000 1.291 212 F CB 0.305 39.415 39.000 0.185 0.000 1.086 212 F HN 0.540 nan 8.300 nan 0.000 0.592 216 I N 1.301 121.923 120.570 0.087 0.000 2.428 216 I HA 0.615 4.788 4.170 0.004 0.000 0.296 216 I C -0.463 175.708 176.117 0.090 0.000 0.985 216 I CA -0.331 61.016 61.300 0.078 0.000 1.260 216 I CB 1.492 39.429 38.000 -0.105 0.000 1.389 216 I HN 0.582 nan 8.210 nan 0.000 0.484 217 K N 2.565 123.087 120.400 0.203 0.000 2.772 217 K HA 0.449 4.772 4.320 0.004 0.000 0.292 217 K C -2.067 174.699 176.600 0.276 0.000 1.049 217 K CA -0.904 55.487 56.287 0.173 0.000 0.846 217 K CB 1.366 33.904 32.500 0.063 0.000 1.514 217 K HN 0.541 nan 8.250 nan 0.000 0.373 218 D N 0.665 121.189 120.400 0.206 0.000 2.419 218 D HA 0.658 5.300 4.640 0.004 0.000 0.234 218 D C -1.222 175.117 176.300 0.066 0.000 1.014 218 D CA -0.463 53.649 54.000 0.186 0.000 0.919 218 D CB 2.365 43.304 40.800 0.232 0.000 1.366 218 D HN 0.589 nan 8.370 nan 0.000 0.490 219 V N -1.065 118.872 119.914 0.039 0.000 3.078 219 V HA 0.603 4.725 4.120 0.004 0.000 0.311 219 V C 0.897 176.998 176.094 0.013 0.000 1.138 219 V CA -0.318 61.990 62.300 0.013 0.000 1.007 219 V CB 1.208 33.034 31.823 0.005 0.000 1.045 219 V HN 0.680 nan 8.190 nan 0.000 0.432 220 T N -2.369 112.190 114.554 0.009 0.000 3.081 220 T HA 0.265 4.618 4.350 0.004 0.000 0.255 220 T C 0.201 174.906 174.700 0.008 0.000 1.113 220 T CA 1.163 63.268 62.100 0.008 0.000 1.082 220 T CB -0.301 68.571 68.868 0.007 0.000 0.939 220 T HN 0.947 nan 8.240 nan 0.000 0.506 221 D N 0.414 120.819 120.400 0.009 0.000 2.663 221 D HA 0.288 4.930 4.640 0.004 0.000 0.233 221 D C -0.654 175.652 176.300 0.010 0.000 1.240 221 D CA -0.523 53.482 54.000 0.008 0.000 0.774 221 D CB 1.779 42.585 40.800 0.010 0.000 1.443 221 D HN 0.028 nan 8.370 nan 0.000 0.441 222 S N 0.603 116.307 115.700 0.006 0.000 3.697 222 S HA 0.530 5.003 4.470 0.004 0.000 0.207 222 S C -0.044 174.565 174.600 0.015 0.000 1.459 222 S CA -0.175 58.030 58.200 0.008 0.000 1.122 222 S CB -1.031 62.169 63.200 -0.000 0.000 1.311 222 S HN 0.558 nan 8.310 nan 0.000 0.487 223 S N -0.045 115.668 115.700 0.022 0.000 2.643 223 S HA 0.461 4.934 4.470 0.004 0.000 0.270 223 S C 0.358 174.977 174.600 0.031 0.000 1.166 223 S CA -1.017 57.197 58.200 0.023 0.000 0.815 223 S CB 1.280 64.490 63.200 0.016 0.000 1.139 223 S HN 0.215 nan 8.310 nan 0.000 0.472 224 K N 0.251 120.668 120.400 0.028 0.000 2.160 224 K HA -0.108 4.215 4.320 0.004 0.000 0.206 224 K C 1.914 178.530 176.600 0.027 0.000 1.047 224 K CA 1.645 57.949 56.287 0.029 0.000 0.930 224 K CB -0.795 31.717 32.500 0.019 0.000 0.720 224 K HN 0.735 nan 8.250 nan 0.000 0.450 225 A N 0.992 123.824 122.820 0.020 0.000 2.119 225 A HA 0.077 4.399 4.320 0.004 0.000 0.217 225 A C 1.125 178.720 177.584 0.018 0.000 1.153 225 A CA 0.774 52.821 52.037 0.016 0.000 0.692 225 A CB -0.608 18.399 19.000 0.011 0.000 0.799 225 A HN 0.420 nan 8.150 nan 0.000 0.458 226 G N 0.223 109.037 108.800 0.023 0.000 2.340 226 G HA2 0.424 4.386 3.960 0.004 0.000 0.245 226 G HA3 0.424 4.386 3.960 0.004 0.000 0.245 226 G C 0.162 175.076 174.900 0.024 0.000 1.294 226 G CA 0.493 45.606 45.100 0.022 0.000 0.896 226 G HN 1.018 nan 8.290 nan 0.000 0.522 227 V N 0.979 120.900 119.914 0.011 0.000 3.096 227 V HA 0.961 5.083 4.120 0.004 0.000 0.319 227 V C 0.849 176.933 176.094 -0.016 0.000 1.103 227 V CA -0.510 61.791 62.300 0.002 0.000 1.016 227 V CB 1.329 33.148 31.823 -0.007 0.000 1.090 227 V HN 0.962 nan 8.190 nan 0.000 0.449 228 G N 0.316 109.089 108.800 -0.046 0.000 2.544 228 G HA2 0.545 4.508 3.960 0.004 0.000 0.242 228 G HA3 0.545 4.508 3.960 0.004 0.000 0.242 228 G C -0.816 174.034 174.900 -0.082 0.000 1.247 228 G CA -0.097 44.951 45.100 -0.088 0.000 0.840 228 G HN 1.116 nan 8.290 nan 0.000 0.578 229 I N -0.519 120.025 120.570 -0.043 0.000 3.066 229 I HA 0.314 4.487 4.170 0.004 0.000 0.307 229 I C -0.875 175.322 176.117 0.134 0.000 1.366 229 I CA -1.028 60.286 61.300 0.024 0.000 0.972 229 I CB 2.116 40.129 38.000 0.022 0.000 1.307 229 I HN 0.485 nan 8.210 nan 0.000 0.470 230 E N 3.617 123.925 120.200 0.179 0.000 2.442 230 E HA 0.190 4.542 4.350 0.004 0.000 0.262 230 E C -0.564 176.056 176.600 0.032 0.000 1.004 230 E CA 0.284 56.785 56.400 0.169 0.000 0.928 230 E CB 0.392 30.132 29.700 0.067 0.000 0.937 230 E HN 0.277 nan 8.360 nan 0.000 0.446 231 I N 2.661 123.219 120.570 -0.020 0.000 2.668 231 I HA -0.010 4.163 4.170 0.004 0.000 0.285 231 I C 1.560 177.404 176.117 -0.454 0.000 1.168 231 I CA 1.271 62.478 61.300 -0.154 0.000 1.424 231 I CB 0.021 37.853 38.000 -0.280 0.000 1.377 231 I HN 0.869 nan 8.210 nan 0.000 0.560 232 G N 5.522 114.000 108.800 -0.537 0.000 2.279 232 G HA2 -0.258 3.705 3.960 0.004 0.000 0.223 232 G HA3 -0.258 3.705 3.960 0.004 0.000 0.223 232 G C 1.158 175.801 174.900 -0.429 0.000 1.015 232 G CA -0.094 44.341 45.100 -1.108 0.000 0.621 232 G HN 0.607 nan 8.290 nan 0.000 0.506 233 R N 1.098 121.465 120.500 -0.220 0.000 2.240 233 R HA 0.298 4.640 4.340 0.004 0.000 0.203 233 R C 1.924 178.208 176.300 -0.027 0.000 1.011 233 R CA 0.798 56.850 56.100 -0.080 0.000 1.007 233 R CB 0.108 30.387 30.300 -0.035 0.000 0.911 233 R HN 0.462 nan 8.270 nan 0.000 0.468 234 G N 0.198 108.995 108.800 -0.005 0.000 2.849 234 G HA2 0.096 4.059 3.960 0.004 0.000 0.174 234 G HA3 0.096 4.059 3.960 0.004 0.000 0.174 234 G C 0.353 175.266 174.900 0.021 0.000 1.370 234 G CA -0.359 44.753 45.100 0.020 0.000 1.040 234 G HN -0.084 nan 8.290 nan 0.000 0.582 235 K N -0.528 119.880 120.400 0.012 0.000 2.354 235 K HA 0.270 4.592 4.320 0.004 0.000 0.194 235 K C 0.769 177.341 176.600 -0.047 0.000 1.038 235 K CA -0.242 56.040 56.287 -0.009 0.000 1.052 235 K CB 0.374 32.867 32.500 -0.013 0.000 0.861 235 K HN 0.216 nan 8.250 nan 0.000 0.535 236 I N 2.680 123.196 120.570 -0.088 0.000 2.618 236 I HA -0.054 4.118 4.170 0.004 0.000 0.284 236 I C 0.439 176.363 176.117 -0.322 0.000 1.146 236 I CA -0.011 61.114 61.300 -0.292 0.000 1.425 236 I CB 0.345 38.006 38.000 -0.564 0.000 1.383 236 I HN -0.037 nan 8.210 nan 0.000 0.562 237 D N 6.433 126.661 120.400 -0.287 0.000 2.483 237 D HA 0.095 4.738 4.640 0.004 0.000 0.220 237 D C 0.859 177.043 176.300 -0.194 0.000 1.173 237 D CA -0.226 53.685 54.000 -0.148 0.000 0.964 237 D CB 0.232 40.978 40.800 -0.089 0.000 1.046 237 D HN 0.240 nan 8.370 nan 0.000 0.517 238 F N 2.838 122.832 119.950 0.075 0.000 2.146 238 F HA 0.004 4.533 4.527 0.003 0.000 0.298 238 F C -0.561 175.261 175.800 0.037 0.000 1.096 238 F CA 0.514 58.567 58.000 0.089 0.000 1.275 238 F CB -1.333 37.767 39.000 0.167 0.000 1.008 238 F HN 0.379 nan 8.300 nan 0.000 0.480 239 P HA -0.212 nan 4.420 nan 0.000 0.216 239 P C 1.540 178.869 177.300 0.049 0.000 1.153 239 P CA 2.338 65.494 63.100 0.092 0.000 0.858 239 P CB -0.207 31.539 31.700 0.076 0.000 0.789 240 A N -0.933 121.900 122.820 0.022 0.000 1.933 240 A HA -0.181 4.141 4.320 0.004 0.000 0.218 240 A C 2.154 179.730 177.584 -0.014 0.000 1.175 240 A CA 1.435 53.467 52.037 -0.008 0.000 0.628 240 A CB -1.650 17.331 19.000 -0.032 0.000 0.814 240 A HN 0.150 nan 8.150 nan 0.000 0.444 241 L N -0.134 121.078 121.223 -0.019 0.000 2.017 241 L HA -0.129 4.214 4.340 0.004 0.000 0.208 241 L C 2.181 179.070 176.870 0.032 0.000 1.073 241 L CA 1.656 56.484 54.840 -0.019 0.000 0.745 241 L CB -0.315 41.721 42.059 -0.038 0.000 0.894 241 L HN 0.347 nan 8.230 nan 0.000 0.432 242 I N -0.549 120.063 120.570 0.070 0.000 2.226 242 I HA -0.195 3.977 4.170 0.004 0.000 0.245 242 I C 1.747 177.922 176.117 0.097 0.000 1.100 242 I CA 0.824 62.188 61.300 0.106 0.000 1.374 242 I CB -0.884 37.168 38.000 0.087 0.000 1.057 242 I HN 0.298 nan 8.210 nan 0.000 0.413 247 E N 1.827 122.029 120.200 0.002 0.000 2.110 247 E HA -0.115 4.237 4.350 0.004 0.000 0.193 247 E C 1.373 177.923 176.600 -0.083 0.000 0.988 247 E CA 1.942 58.320 56.400 -0.037 0.000 0.804 247 E CB 0.309 29.981 29.700 -0.047 0.000 0.745 247 E HN 0.255 nan 8.360 nan 0.000 0.458 248 V N -1.329 118.521 119.914 -0.108 0.000 3.647 248 V HA 0.149 4.271 4.120 0.004 0.000 0.279 248 V C 0.359 176.418 176.094 -0.058 0.000 1.314 248 V CA 0.511 62.665 62.300 -0.243 0.000 1.125 248 V CB -0.733 30.838 31.823 -0.419 0.000 0.907 248 V HN 0.353 nan 8.190 nan 0.000 0.434 249 N N 0.846 119.562 118.700 0.026 0.000 2.714 249 N HA -0.306 4.436 4.740 0.004 0.000 0.253 249 N C -0.505 175.087 175.510 0.137 0.000 1.024 249 N CA 0.743 53.835 53.050 0.070 0.000 0.726 249 N CB -2.080 36.432 38.487 0.042 0.000 0.908 249 N HN 0.923 nan 8.380 nan 0.000 0.542 250 Y N 0.684 121.028 120.300 0.073 0.000 2.650 250 Y HA 0.182 4.734 4.550 0.004 0.000 0.342 250 Y C 1.610 177.581 175.900 0.119 0.000 1.110 250 Y CA 1.007 59.175 58.100 0.113 0.000 1.438 250 Y CB 0.305 38.834 38.460 0.116 0.000 1.181 250 Y HN 0.329 nan 8.280 nan 0.000 0.526 251 T N 1.766 116.058 114.554 -0.438 0.000 3.129 251 T HA 0.392 4.745 4.350 0.004 0.000 0.267 251 T C 0.811 175.242 174.700 -0.448 0.000 1.018 251 T CA 0.045 61.936 62.100 -0.349 0.000 0.903 251 T CB -0.278 68.513 68.868 -0.129 0.000 1.067 251 T HN 0.713 nan 8.240 nan 0.000 0.549 255 S N 2.292 118.036 115.700 0.073 0.000 2.422 255 S HA 0.520 4.992 4.470 0.004 0.000 0.308 255 S C -0.164 174.414 174.600 -0.037 0.000 1.097 255 S CA -0.444 57.802 58.200 0.078 0.000 1.099 255 S CB 0.845 64.180 63.200 0.225 0.000 0.976 255 S HN 0.655 nan 8.310 nan 0.000 0.471 256 L N 4.193 125.379 121.223 -0.061 0.000 2.477 256 L HA 0.270 4.612 4.340 0.004 0.000 0.272 256 L C 0.265 177.103 176.870 -0.054 0.000 1.157 256 L CA 0.666 55.461 54.840 -0.075 0.000 0.889 256 L CB 0.212 42.226 42.059 -0.075 0.000 1.158 256 L HN 0.679 nan 8.230 nan 0.000 0.473 257 E N 4.531 124.695 120.200 -0.060 0.000 2.256 257 E HA 0.109 4.462 4.350 0.004 0.000 0.243 257 E C -1.734 174.905 176.600 0.065 0.000 0.925 257 E CA -0.655 55.725 56.400 -0.034 0.000 0.748 257 E CB 0.455 30.072 29.700 -0.139 0.000 1.206 257 E HN 0.627 nan 8.360 nan 0.000 0.428 258 Y N 3.162 123.412 120.300 -0.082 0.000 2.425 258 Y HA 0.204 4.756 4.550 0.004 0.000 0.347 258 Y C -0.257 175.584 175.900 -0.098 0.000 0.976 258 Y CA -0.237 57.800 58.100 -0.105 0.000 1.190 258 Y CB 0.941 39.295 38.460 -0.177 0.000 1.136 258 Y HN 0.483 nan 8.280 nan 0.000 0.517 259 E N 5.301 125.213 120.200 -0.482 0.000 3.167 259 E HA 0.143 4.495 4.350 0.004 0.000 0.210 259 E C -0.706 175.655 176.600 -0.398 0.000 1.004 259 E CA -0.316 55.910 56.400 -0.289 0.000 1.256 259 E CB 0.542 30.223 29.700 -0.031 0.000 1.193 259 E HN 0.406 nan 8.360 nan 0.000 0.448 260 K N 1.631 121.608 120.400 -0.704 0.000 2.371 260 K HA 0.219 4.542 4.320 0.004 0.000 0.251 260 K C -0.976 175.470 176.600 -0.257 0.000 0.934 260 K CA -0.494 55.513 56.287 -0.467 0.000 0.798 260 K CB 1.188 33.360 32.500 -0.546 0.000 1.204 260 K HN -0.126 nan 8.250 nan 0.000 0.427 264 D N 1.107 121.614 120.400 0.178 0.000 3.118 264 D HA 0.124 4.766 4.640 0.004 0.000 0.259 264 D C -2.335 173.986 176.300 0.035 0.000 1.292 264 D CA -1.141 52.983 54.000 0.207 0.000 0.784 264 D CB 1.161 42.087 40.800 0.210 0.000 1.413 264 D HN -0.103 nan 8.370 nan 0.000 0.583 265 P HA 0.092 nan 4.420 nan 0.000 0.255 265 P C 1.356 178.451 177.300 -0.341 0.000 1.248 265 P CA -0.114 62.844 63.100 -0.236 0.000 0.807 265 P CB 0.062 31.571 31.700 -0.319 0.000 1.150 266 F N 0.683 120.547 119.950 -0.142 0.000 2.095 266 F HA -0.157 4.372 4.527 0.004 0.000 0.298 266 F C 2.546 178.258 175.800 -0.145 0.000 1.104 266 F CA 1.338 59.243 58.000 -0.157 0.000 1.232 266 F CB -1.554 37.367 39.000 -0.131 0.000 0.987 266 F HN -0.225 nan 8.300 nan 0.000 0.475 267 L N -0.374 120.888 121.223 0.065 0.000 2.042 267 L HA -0.187 4.155 4.340 0.004 0.000 0.210 267 L C 2.761 179.566 176.870 -0.108 0.000 1.076 267 L CA 1.533 56.372 54.840 -0.001 0.000 0.749 267 L CB -1.402 40.671 42.059 0.024 0.000 0.893 267 L HN 0.308 nan 8.230 nan 0.000 0.432 268 G N -0.069 108.619 108.800 -0.187 0.000 2.408 268 G HA2 -0.182 3.780 3.960 0.004 0.000 0.217 268 G HA3 -0.182 3.780 3.960 0.004 0.000 0.217 268 G C 1.585 175.961 174.900 -0.873 0.000 1.150 268 G CA 0.482 45.332 45.100 -0.418 0.000 0.776 268 G HN 0.258 nan 8.290 nan 0.000 0.542 269 I N 1.430 121.466 120.570 -0.890 0.000 2.163 269 I HA -0.242 3.930 4.170 0.004 0.000 0.243 269 I C 3.267 179.194 176.117 -0.317 0.000 1.085 269 I CA 1.278 62.185 61.300 -0.656 0.000 1.347 269 I CB -0.163 37.582 38.000 -0.424 0.000 1.044 269 I HN 0.250 nan 8.210 nan 0.000 0.408 270 A N -0.138 122.569 122.820 -0.188 0.000 1.929 270 A HA -0.231 4.091 4.320 0.004 0.000 0.216 270 A C 2.312 179.859 177.584 -0.062 0.000 1.176 270 A CA 1.663 53.655 52.037 -0.074 0.000 0.628 270 A CB -0.589 18.398 19.000 -0.022 0.000 0.816 270 A HN 0.501 nan 8.150 nan 0.000 0.444 271 E N 0.030 120.179 120.200 -0.085 0.000 2.077 271 E HA -0.146 4.206 4.350 0.004 0.000 0.193 271 E C 2.059 178.650 176.600 -0.015 0.000 0.989 271 E CA 1.377 57.758 56.400 -0.031 0.000 0.800 271 E CB -0.089 29.593 29.700 -0.030 0.000 0.746 271 E HN 0.535 nan 8.360 nan 0.000 0.452 272 S N 0.600 116.236 115.700 -0.107 0.000 2.368 272 S HA -0.121 4.352 4.470 0.004 0.000 0.225 272 S C 1.892 176.490 174.600 -0.003 0.000 1.030 272 S CA 0.816 58.968 58.200 -0.080 0.000 0.999 272 S CB -0.111 62.986 63.200 -0.171 0.000 0.844 272 S HN 0.305 nan 8.310 nan 0.000 0.459 273 I N 1.780 122.340 120.570 -0.018 0.000 2.179 273 I HA -0.109 4.064 4.170 0.004 0.000 0.242 273 I C 2.690 178.872 176.117 0.108 0.000 1.088 273 I CA 1.442 62.773 61.300 0.052 0.000 1.357 273 I CB -2.018 35.995 38.000 0.022 0.000 1.051 273 I HN 0.344 nan 8.210 nan 0.000 0.409 274 G N -0.386 108.457 108.800 0.070 0.000 2.446 274 G HA2 -0.334 3.629 3.960 0.004 0.000 0.217 274 G HA3 -0.334 3.629 3.960 0.004 0.000 0.217 274 G C 1.795 176.737 174.900 0.070 0.000 1.168 274 G CA 0.713 45.851 45.100 0.063 0.000 0.771 274 G HN 0.316 nan 8.290 nan 0.000 0.551 275 Y N 0.165 120.461 120.300 -0.006 0.000 2.145 275 Y HA -0.074 4.478 4.550 0.002 0.000 0.286 275 Y C 2.366 178.247 175.900 -0.032 0.000 1.145 275 Y CA 1.770 59.856 58.100 -0.023 0.000 1.148 275 Y CB -0.409 38.026 38.460 -0.041 0.000 0.981 275 Y HN 0.185 nan 8.280 nan 0.000 0.507 276 F N 0.735 120.704 119.950 0.032 0.000 2.186 276 F HA -0.146 4.384 4.527 0.004 0.000 0.299 276 F C 2.164 177.972 175.800 0.013 0.000 1.090 276 F CA 1.715 59.682 58.000 -0.053 0.000 1.307 276 F CB -0.313 38.609 39.000 -0.131 0.000 1.019 276 F HN -0.100 nan 8.300 nan 0.000 0.489 277 K N 0.066 120.538 120.400 0.120 0.000 2.063 277 K HA -0.175 4.148 4.320 0.004 0.000 0.208 277 K C 2.319 178.875 176.600 -0.073 0.000 1.048 277 K CA 1.306 57.622 56.287 0.049 0.000 0.928 277 K CB -0.570 31.977 32.500 0.078 0.000 0.713 277 K HN 0.338 nan 8.250 nan 0.000 0.442 278 A N 1.012 123.765 122.820 -0.111 0.000 1.877 278 A HA -0.136 4.186 4.320 0.004 0.000 0.216 278 A C 2.376 179.848 177.584 -0.186 0.000 1.186 278 A CA 1.552 53.492 52.037 -0.162 0.000 0.620 278 A CB -0.756 18.102 19.000 -0.236 0.000 0.822 278 A HN 0.080 nan 8.150 nan 0.000 0.443 279 V N 0.114 119.886 119.914 -0.235 0.000 2.332 279 V HA -0.253 3.869 4.120 0.004 0.000 0.248 279 V C 2.758 178.747 176.094 -0.175 0.000 1.055 279 V CA 2.375 64.564 62.300 -0.186 0.000 1.038 279 V CB -0.919 30.826 31.823 -0.130 0.000 0.651 279 V HN 0.560 nan 8.190 nan 0.000 0.450 280 S N -0.179 115.371 115.700 -0.250 0.000 2.382 280 S HA -0.192 4.281 4.470 0.004 0.000 0.228 280 S C 1.705 176.262 174.600 -0.071 0.000 1.027 280 S CA 1.542 59.665 58.200 -0.128 0.000 0.991 280 S CB -0.344 62.811 63.200 -0.076 0.000 0.823 280 S HN 0.629 nan 8.310 nan 0.000 0.469 281 D N 0.980 121.332 120.400 -0.080 0.000 2.162 281 D HA 0.096 4.738 4.640 0.004 0.000 0.203 281 D C 1.562 177.829 176.300 -0.055 0.000 0.967 281 D CA 0.764 54.728 54.000 -0.061 0.000 0.840 281 D CB -0.035 40.731 40.800 -0.056 0.000 0.972 281 D HN 0.323 nan 8.370 nan 0.000 0.482 282 L N -0.229 120.956 121.223 -0.063 0.000 2.638 282 L HA 0.138 4.481 4.340 0.004 0.000 0.232 282 L C 0.953 177.800 176.870 -0.039 0.000 1.099 282 L CA 0.186 54.994 54.840 -0.053 0.000 0.883 282 L CB 0.370 42.389 42.059 -0.067 0.000 1.136 282 L HN -0.167 nan 8.230 nan 0.000 0.492 283 T N 0.000 114.533 114.554 -0.036 0.000 3.816 283 T HA 0.000 4.352 4.350 0.004 0.000 0.228 283 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 283 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 283 T HN 0.000 nan 8.240 nan 0.000 0.658