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 2eip_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VDRFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLDGDPVD VLVPTPYPLQ PGSVIRCRPV GVLKMTDEAG DATA SEQUENCE EDAKLVAVPH SKLSKEYDHI KDVNDLPELL KAQIAHFFEH YKDLEKGKWV DATA SEQUENCE KVEGWENAEA AKAEIVASFE RAK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 L N 0.771 121.990 121.223 -0.008 0.000 2.261 2 L HA -0.039 4.302 4.340 0.002 0.000 0.216 2 L C 2.115 178.980 176.870 -0.008 0.000 1.114 2 L CA 1.085 55.914 54.840 -0.018 0.000 0.777 2 L CB -0.710 41.352 42.059 0.005 0.000 0.910 2 L HN 0.650 nan 8.230 nan 0.000 0.440 3 L N -0.352 120.878 121.223 0.011 0.000 2.275 3 L HA -0.165 4.176 4.340 0.002 0.000 0.215 3 L C 1.625 178.501 176.870 0.010 0.000 1.119 3 L CA 0.719 55.564 54.840 0.010 0.000 0.790 3 L CB -0.420 41.655 42.059 0.026 0.000 0.919 3 L HN 0.374 nan 8.230 nan 0.000 0.443 4 N N -0.809 117.906 118.700 0.026 0.000 2.336 4 N HA 0.059 4.800 4.740 0.002 0.000 0.189 4 N C 0.152 175.709 175.510 0.078 0.000 1.113 4 N CA 0.117 53.213 53.050 0.077 0.000 0.858 4 N CB 0.364 38.883 38.487 0.055 0.000 0.970 4 N HN 0.005 nan 8.380 nan 0.000 0.471 5 V N 4.388 124.296 119.914 -0.009 0.000 2.585 5 V HA 0.082 4.203 4.120 0.002 0.000 0.296 5 V C -1.726 174.409 176.094 0.068 0.000 1.035 5 V CA -0.991 61.294 62.300 -0.025 0.000 1.084 5 V CB 0.729 32.487 31.823 -0.108 0.000 0.953 5 V HN 0.095 nan 8.190 nan 0.000 0.483 6 P HA 0.147 nan 4.420 nan 0.000 0.272 6 P C 0.405 177.901 177.300 0.327 0.000 1.230 6 P CA -0.191 63.120 63.100 0.352 0.000 0.788 6 P CB 1.120 32.995 31.700 0.292 0.000 0.949 7 A N 1.774 124.808 122.820 0.357 0.000 1.972 7 A HA 0.268 4.589 4.320 0.002 0.000 0.219 7 A C 1.135 178.732 177.584 0.022 0.000 1.169 7 A CA 1.832 53.990 52.037 0.201 0.000 0.635 7 A CB -1.114 18.030 19.000 0.240 0.000 0.810 7 A HN 0.820 nan 8.150 nan 0.000 0.446 8 G N -2.728 106.041 108.800 -0.053 0.000 2.316 8 G HA2 0.342 4.303 3.960 0.002 0.000 0.296 8 G HA3 0.342 4.303 3.960 0.002 0.000 0.296 8 G C 0.026 174.735 174.900 -0.318 0.000 1.399 8 G CA -0.006 44.882 45.100 -0.353 0.000 0.833 8 G HN -0.034 nan 8.290 nan 0.000 0.565 9 K N -1.044 119.081 120.400 -0.458 0.000 2.076 9 K HA 0.066 4.387 4.320 0.002 0.000 0.204 9 K C -0.047 176.442 176.600 -0.185 0.000 1.051 9 K CA 1.439 57.572 56.287 -0.257 0.000 0.949 9 K CB 0.184 32.521 32.500 -0.272 0.000 0.726 9 K HN 0.378 nan 8.250 nan 0.000 0.443 10 D N 0.267 120.543 120.400 -0.205 0.000 2.472 10 D HA 0.152 4.793 4.640 0.002 0.000 0.248 10 D C -1.467 174.728 176.300 -0.176 0.000 1.271 10 D CA -0.386 53.519 54.000 -0.158 0.000 0.888 10 D CB 0.360 41.099 40.800 -0.102 0.000 1.337 10 D HN -0.213 nan 8.370 nan 0.000 0.526 11 L N 3.600 124.678 121.223 -0.242 0.000 2.485 11 L HA 0.294 4.635 4.340 0.002 0.000 0.275 11 L C -0.930 175.843 176.870 -0.161 0.000 1.207 11 L CA -0.533 54.159 54.840 -0.248 0.000 0.855 11 L CB 0.409 42.209 42.059 -0.432 0.000 1.114 11 L HN 0.378 nan 8.230 nan 0.000 0.485 12 P HA 0.061 nan 4.420 nan 0.000 0.267 12 P C 0.486 177.739 177.300 -0.077 0.000 1.289 12 P CA 0.175 63.218 63.100 -0.096 0.000 0.866 12 P CB 0.669 32.337 31.700 -0.054 0.000 1.309 13 E N 0.552 120.709 120.200 -0.071 0.000 2.072 13 E HA -0.066 4.285 4.350 0.002 0.000 0.191 13 E C 0.417 176.992 176.600 -0.042 0.000 0.985 13 E CA 1.157 57.529 56.400 -0.047 0.000 0.801 13 E CB -0.215 29.464 29.700 -0.036 0.000 0.750 13 E HN 0.286 nan 8.360 nan 0.000 0.452 14 D N 0.274 120.623 120.400 -0.085 0.000 2.471 14 D HA 0.328 4.969 4.640 0.002 0.000 0.245 14 D C -0.334 175.816 176.300 -0.251 0.000 1.116 14 D CA -0.362 53.563 54.000 -0.125 0.000 0.853 14 D CB 0.719 41.433 40.800 -0.143 0.000 1.123 14 D HN -0.002 nan 8.370 nan 0.000 0.540 15 I N -0.686 119.729 120.570 -0.258 0.000 3.145 15 I HA 0.588 4.759 4.170 0.002 0.000 0.313 15 I C -1.504 174.410 176.117 -0.339 0.000 1.122 15 I CA -0.941 60.180 61.300 -0.298 0.000 0.987 15 I CB 2.096 40.009 38.000 -0.146 0.000 1.236 15 I HN -0.001 nan 8.210 nan 0.000 0.453 16 Y N 2.003 122.252 120.300 -0.085 0.000 2.409 16 Y HA 0.717 5.268 4.550 0.001 0.000 0.339 16 Y C -0.253 175.564 175.900 -0.138 0.000 1.033 16 Y CA -1.155 56.882 58.100 -0.105 0.000 1.094 16 Y CB 2.212 40.611 38.460 -0.102 0.000 1.210 16 Y HN 0.287 nan 8.280 nan 0.000 0.456 17 V N 3.659 123.581 119.914 0.012 0.000 2.487 17 V HA 0.378 4.499 4.120 0.002 0.000 0.298 17 V C -0.666 175.287 176.094 -0.235 0.000 1.028 17 V CA -1.091 61.124 62.300 -0.140 0.000 0.860 17 V CB 1.754 33.507 31.823 -0.117 0.000 0.991 17 V HN 0.500 nan 8.190 nan 0.000 0.427 18 V N 6.005 125.633 119.914 -0.476 0.000 2.408 18 V HA 0.291 4.412 4.120 0.002 0.000 0.267 18 V C 0.322 176.178 176.094 -0.397 0.000 1.047 18 V CA -0.343 61.651 62.300 -0.510 0.000 0.937 18 V CB 0.950 32.249 31.823 -0.874 0.000 0.999 18 V HN 0.548 nan 8.190 nan 0.000 0.472 19 I N 4.834 125.282 120.570 -0.203 0.000 2.496 19 I HA 0.223 4.394 4.170 0.002 0.000 0.285 19 I C 1.129 177.218 176.117 -0.046 0.000 1.080 19 I CA 0.521 61.754 61.300 -0.113 0.000 1.404 19 I CB 0.982 38.940 38.000 -0.071 0.000 1.403 19 I HN 0.768 nan 8.210 nan 0.000 0.539 20 E N 4.908 125.115 120.200 0.012 0.000 2.354 20 E HA 0.317 4.668 4.350 0.002 0.000 0.203 20 E C -0.214 176.460 176.600 0.123 0.000 0.841 20 E CA 0.297 56.756 56.400 0.098 0.000 1.046 20 E CB 0.875 30.687 29.700 0.186 0.000 1.040 20 E HN 0.460 nan 8.360 nan 0.000 0.504 21 I N 2.574 123.190 120.570 0.076 0.000 2.447 21 I HA 0.312 4.483 4.170 0.002 0.000 0.287 21 I C -2.627 173.486 176.117 -0.008 0.000 1.023 21 I CA -2.563 58.745 61.300 0.015 0.000 1.083 21 I CB 2.032 39.868 38.000 -0.273 0.000 1.245 21 I HN -0.205 nan 8.210 nan 0.000 0.434 22 P HA 0.230 nan 4.420 nan 0.000 0.274 22 P C -0.546 176.795 177.300 0.068 0.000 1.246 22 P CA -0.377 62.753 63.100 0.049 0.000 0.795 22 P CB 0.703 32.439 31.700 0.059 0.000 1.006 23 A N 1.481 124.346 122.820 0.076 0.000 2.366 23 A HA 0.182 4.503 4.320 0.002 0.000 0.249 23 A C 0.603 178.231 177.584 0.073 0.000 1.084 23 A CA -0.243 51.859 52.037 0.109 0.000 0.794 23 A CB -0.837 18.218 19.000 0.091 0.000 1.034 23 A HN 0.738 nan 8.150 nan 0.000 0.491 24 N N -1.448 117.294 118.700 0.070 0.000 2.716 24 N HA -0.202 4.539 4.740 0.002 0.000 0.250 24 N C 0.100 175.543 175.510 -0.111 0.000 1.033 24 N CA 0.971 53.880 53.050 -0.235 0.000 0.727 24 N CB -1.131 37.164 38.487 -0.321 0.000 0.950 24 N HN 1.059 nan 8.380 nan 0.000 0.541 25 A N -0.250 122.603 122.820 0.055 0.000 2.282 25 A HA 0.541 4.862 4.320 0.002 0.000 0.324 25 A C 0.225 177.884 177.584 0.125 0.000 1.119 25 A CA -0.589 51.499 52.037 0.085 0.000 0.880 25 A CB 0.971 20.049 19.000 0.130 0.000 1.294 25 A HN 0.127 nan 8.150 nan 0.000 0.493 26 D N 0.315 120.789 120.400 0.123 0.000 2.378 26 D HA 0.255 4.896 4.640 0.002 0.000 0.238 26 D C -2.019 174.383 176.300 0.170 0.000 1.180 26 D CA -0.735 53.349 54.000 0.139 0.000 0.895 26 D CB 0.162 41.040 40.800 0.130 0.000 1.192 26 D HN 0.120 nan 8.370 nan 0.000 0.438 27 P HA 0.068 nan 4.420 nan 0.000 0.271 27 P C -0.498 176.882 177.300 0.133 0.000 1.601 27 P CA 0.441 63.660 63.100 0.198 0.000 0.856 27 P CB -0.336 31.482 31.700 0.196 0.000 1.820 28 I N 0.133 120.713 120.570 0.017 0.000 2.339 28 I HA 0.242 4.413 4.170 0.002 0.000 0.290 28 I C 0.752 176.674 176.117 -0.324 0.000 0.994 28 I CA -0.838 60.285 61.300 -0.296 0.000 1.191 28 I CB 1.694 39.380 38.000 -0.522 0.000 1.343 28 I HN -0.186 nan 8.210 nan 0.000 0.458 29 K N 6.763 126.983 120.400 -0.300 0.000 2.266 29 K HA 0.327 4.648 4.320 0.002 0.000 0.274 29 K C -1.226 175.259 176.600 -0.191 0.000 1.090 29 K CA -0.392 55.824 56.287 -0.117 0.000 0.925 29 K CB 0.439 32.964 32.500 0.040 0.000 1.225 29 K HN 0.344 nan 8.250 nan 0.000 0.458 30 Y N 1.828 122.138 120.300 0.016 0.000 2.374 30 Y HA 0.263 4.814 4.550 0.001 0.000 0.322 30 Y C 0.296 176.245 175.900 0.083 0.000 1.275 30 Y CA -0.352 57.770 58.100 0.036 0.000 1.307 30 Y CB 1.221 39.702 38.460 0.035 0.000 1.282 30 Y HN 0.571 nan 8.280 nan 0.000 0.509 31 E N 1.396 121.777 120.200 0.301 0.000 2.354 31 E HA 0.328 4.679 4.350 0.002 0.000 0.283 31 E C -1.939 174.766 176.600 0.175 0.000 0.938 31 E CA -0.690 55.825 56.400 0.191 0.000 0.777 31 E CB 1.296 31.067 29.700 0.120 0.000 1.222 31 E HN 0.452 nan 8.360 nan 0.000 0.423 32 I N 3.516 124.155 120.570 0.115 0.000 2.396 32 I HA 0.097 4.268 4.170 0.002 0.000 0.289 32 I C 0.216 176.311 176.117 -0.036 0.000 1.056 32 I CA -0.180 61.180 61.300 0.100 0.000 1.365 32 I CB 0.443 38.544 38.000 0.169 0.000 1.407 32 I HN 0.665 nan 8.210 nan 0.000 0.509 33 D N 5.846 126.209 120.400 -0.061 0.000 2.417 33 D HA -0.019 4.621 4.640 0.002 0.000 0.250 33 D C 0.737 176.946 176.300 -0.152 0.000 1.166 33 D CA 0.168 54.000 54.000 -0.280 0.000 0.881 33 D CB 0.943 41.412 40.800 -0.551 0.000 1.164 33 D HN 0.195 nan 8.370 nan 0.000 0.467 34 K N 2.112 122.408 120.400 -0.174 0.000 2.555 34 K HA 0.049 4.370 4.320 0.002 0.000 0.193 34 K C 1.025 177.578 176.600 -0.079 0.000 1.032 34 K CA 0.513 56.727 56.287 -0.121 0.000 1.004 34 K CB 0.221 32.636 32.500 -0.141 0.000 0.804 34 K HN 0.510 nan 8.250 nan 0.000 0.496 35 E N -1.473 118.675 120.200 -0.086 0.000 2.256 35 E HA -0.000 4.351 4.350 0.002 0.000 0.198 35 E C 1.354 177.949 176.600 -0.008 0.000 0.908 35 E CA 0.837 57.209 56.400 -0.047 0.000 0.915 35 E CB 0.508 30.174 29.700 -0.057 0.000 0.890 35 E HN 0.290 nan 8.360 nan 0.000 0.484 36 S N -1.087 114.618 115.700 0.009 0.000 2.492 36 S HA 0.208 4.679 4.470 0.002 0.000 0.218 36 S C 1.673 176.311 174.600 0.065 0.000 1.016 36 S CA 0.529 58.766 58.200 0.062 0.000 0.916 36 S CB 0.913 64.198 63.200 0.141 0.000 0.791 36 S HN 0.313 nan 8.310 nan 0.000 0.513 37 G N 1.273 110.106 108.800 0.055 0.000 2.179 37 G HA2 -0.109 3.852 3.960 0.002 0.000 0.260 37 G HA3 -0.109 3.852 3.960 0.002 0.000 0.260 37 G C 0.260 175.216 174.900 0.094 0.000 0.977 37 G CA 0.062 45.198 45.100 0.061 0.000 0.641 37 G HN 1.222 nan 8.290 nan 0.000 0.533 38 A N -0.539 122.375 122.820 0.158 0.000 2.304 38 A HA 0.783 5.104 4.320 0.002 0.000 0.271 38 A C 0.186 177.938 177.584 0.281 0.000 1.091 38 A CA -0.203 51.952 52.037 0.197 0.000 0.812 38 A CB 0.949 20.092 19.000 0.238 0.000 1.056 38 A HN 1.288 nan 8.150 nan 0.000 0.489 39 L N 1.651 122.977 121.223 0.172 0.000 2.261 39 L HA 0.531 4.872 4.340 0.002 0.000 0.289 39 L C -1.269 175.745 176.870 0.240 0.000 1.059 39 L CA 0.256 55.194 54.840 0.163 0.000 0.816 39 L CB -0.385 41.644 42.059 -0.051 0.000 1.191 39 L HN 0.517 nan 8.230 nan 0.000 0.431 40 F N 3.691 123.703 119.950 0.103 0.000 2.432 40 F HA 0.461 4.989 4.527 0.002 0.000 0.329 40 F C 0.142 176.045 175.800 0.172 0.000 1.076 40 F CA -0.641 57.426 58.000 0.112 0.000 1.018 40 F CB 1.725 40.761 39.000 0.060 0.000 1.201 40 F HN 0.006 nan 8.300 nan 0.000 0.489 41 V N 2.891 122.940 119.914 0.225 0.000 2.408 41 V HA 0.032 4.152 4.120 0.002 0.000 0.267 41 V C 0.426 176.525 176.094 0.008 0.000 1.047 41 V CA -0.010 62.289 62.300 -0.002 0.000 0.937 41 V CB 1.114 32.839 31.823 -0.164 0.000 0.999 41 V HN 0.816 nan 8.190 nan 0.000 0.472 42 D N 4.244 124.619 120.400 -0.041 0.000 2.149 42 D HA 0.052 4.693 4.640 0.002 0.000 0.206 42 D C 0.844 177.102 176.300 -0.071 0.000 0.967 42 D CA 0.962 54.959 54.000 -0.004 0.000 0.848 42 D CB 0.413 41.230 40.800 0.027 0.000 0.998 42 D HN 0.750 nan 8.370 nan 0.000 0.474 43 R N -2.462 117.914 120.500 -0.206 0.000 3.033 43 R HA 0.202 4.543 4.340 0.002 0.000 0.284 43 R C -1.611 174.455 176.300 -0.390 0.000 0.997 43 R CA -0.817 55.155 56.100 -0.213 0.000 0.851 43 R CB -0.287 29.994 30.300 -0.031 0.000 1.297 43 R HN -0.136 nan 8.270 nan 0.000 0.518 44 F N 1.984 121.929 119.950 -0.007 0.000 2.404 44 F HA 0.427 4.955 4.527 0.001 0.000 0.358 44 F C 0.946 176.757 175.800 0.018 0.000 1.120 44 F CA -0.704 57.294 58.000 -0.004 0.000 1.144 44 F CB 1.385 40.382 39.000 -0.004 0.000 1.133 44 F HN 0.228 nan 8.300 nan 0.000 0.495 45 M N 2.311 121.999 119.600 0.146 0.000 2.250 45 M HA -0.014 4.467 4.480 0.002 0.000 0.337 45 M C 1.303 177.669 176.300 0.110 0.000 1.161 45 M CA 0.328 55.698 55.300 0.118 0.000 1.088 45 M CB 0.635 33.326 32.600 0.151 0.000 1.639 45 M HN 0.777 nan 8.290 nan 0.000 0.447 46 S N -0.542 115.191 115.700 0.055 0.000 2.478 46 S HA 0.006 4.477 4.470 0.002 0.000 0.222 46 S C 0.833 175.450 174.600 0.028 0.000 1.008 46 S CA 0.279 58.502 58.200 0.039 0.000 0.928 46 S CB -0.580 62.626 63.200 0.010 0.000 0.781 46 S HN 0.831 nan 8.310 nan 0.000 0.518 47 T N 0.498 115.062 114.554 0.016 0.000 2.899 47 T HA 0.694 5.045 4.350 0.002 0.000 0.284 47 T C 0.171 174.902 174.700 0.052 0.000 1.004 47 T CA -0.443 61.664 62.100 0.012 0.000 1.043 47 T CB 1.415 70.266 68.868 -0.029 0.000 1.013 47 T HN 0.231 nan 8.240 nan 0.000 0.518 48 A N 2.903 125.754 122.820 0.051 0.000 3.118 48 A HA 0.550 4.871 4.320 0.002 0.000 0.256 48 A C 0.194 177.841 177.584 0.105 0.000 1.667 48 A CA -0.625 51.463 52.037 0.086 0.000 1.338 48 A CB -1.043 17.999 19.000 0.071 0.000 1.127 48 A HN 0.829 nan 8.150 nan 0.000 0.634 49 M N 0.327 120.002 119.600 0.124 0.000 2.691 49 M HA 0.741 5.222 4.480 0.002 0.000 0.293 49 M C -0.953 175.502 176.300 0.259 0.000 1.259 49 M CA -0.726 54.641 55.300 0.113 0.000 0.827 49 M CB 2.369 35.002 32.600 0.054 0.000 1.753 49 M HN 0.526 nan 8.290 nan 0.000 0.465 50 F N -1.202 118.857 119.950 0.182 0.000 2.599 50 F HA 0.654 5.181 4.527 0.001 0.000 0.311 50 F C -1.543 174.127 175.800 -0.215 0.000 1.076 50 F CA -1.386 56.669 58.000 0.092 0.000 0.937 50 F CB 0.496 39.541 39.000 0.076 0.000 1.282 50 F HN 0.356 nan 8.300 nan 0.000 0.460 51 Y N 2.550 122.756 120.300 -0.157 0.000 2.620 51 Y HA 0.241 4.792 4.550 0.001 0.000 0.330 51 Y C -1.636 174.120 175.900 -0.240 0.000 1.186 51 Y CA -0.918 56.773 58.100 -0.681 0.000 1.467 51 Y CB 0.525 38.755 38.460 -0.384 0.000 1.262 51 Y HN 0.452 nan 8.280 nan 0.000 0.550 52 P HA -0.004 nan 4.420 nan 0.000 0.225 52 P C -0.405 176.945 177.300 0.083 0.000 1.156 52 P CA 0.952 64.039 63.100 -0.022 0.000 0.787 52 P CB 0.422 32.057 31.700 -0.109 0.000 0.802 53 C N -2.111 117.238 119.300 0.081 0.000 3.259 53 C HA 0.377 4.838 4.460 0.002 0.000 0.328 53 C C -0.201 174.867 174.990 0.131 0.000 1.425 53 C CA -0.991 58.096 59.018 0.115 0.000 1.465 53 C CB 1.280 29.103 27.740 0.138 0.000 1.890 53 C HN 0.047 nan 8.230 nan 0.000 0.450 54 N N 0.604 119.363 118.700 0.098 0.000 2.529 54 N HA 0.309 5.050 4.740 0.002 0.000 0.278 54 N C -1.332 174.257 175.510 0.131 0.000 1.146 54 N CA 0.061 53.157 53.050 0.076 0.000 0.980 54 N CB 0.947 39.454 38.487 0.033 0.000 1.124 54 N HN 0.726 nan 8.380 nan 0.000 0.458 55 Y N 0.104 120.361 120.300 -0.071 0.000 2.409 55 Y HA 0.610 5.161 4.550 0.002 0.000 0.343 55 Y C 0.078 175.967 175.900 -0.018 0.000 0.973 55 Y CA -0.369 57.708 58.100 -0.038 0.000 1.064 55 Y CB 1.225 39.592 38.460 -0.156 0.000 1.207 55 Y HN 0.623 nan 8.280 nan 0.000 0.452 56 G N 3.200 111.683 108.800 -0.528 0.000 2.677 56 G HA2 0.444 4.405 3.960 0.002 0.000 0.283 56 G HA3 0.444 4.405 3.960 0.002 0.000 0.283 56 G C -2.117 172.592 174.900 -0.318 0.000 1.221 56 G CA -0.271 44.610 45.100 -0.364 0.000 0.851 56 G HN 0.851 nan 8.290 nan 0.000 0.504 57 Y N -1.628 118.525 120.300 -0.245 0.000 2.655 57 Y HA 0.811 5.362 4.550 0.001 0.000 0.336 57 Y C -0.932 174.914 175.900 -0.090 0.000 1.154 57 Y CA -1.773 56.224 58.100 -0.171 0.000 1.055 57 Y CB 1.030 39.404 38.460 -0.144 0.000 1.295 57 Y HN 0.504 nan 8.280 nan 0.000 0.465 58 I N 2.633 123.234 120.570 0.051 0.000 2.331 58 I HA 0.256 4.427 4.170 0.002 0.000 0.292 58 I C -0.315 175.890 176.117 0.146 0.000 0.998 58 I CA -0.612 60.696 61.300 0.014 0.000 1.267 58 I CB 1.179 39.212 38.000 0.055 0.000 1.386 58 I HN 0.604 nan 8.210 nan 0.000 0.476 59 N N 3.860 122.587 118.700 0.044 0.000 2.503 59 N HA 0.144 4.885 4.740 0.002 0.000 0.267 59 N C -0.059 175.498 175.510 0.078 0.000 1.214 59 N CA 0.333 53.402 53.050 0.033 0.000 0.959 59 N CB 0.151 38.523 38.487 -0.192 0.000 1.142 59 N HN 0.613 nan 8.380 nan 0.000 0.455 60 H N -2.095 117.081 119.070 0.176 0.000 2.903 60 H HA -0.150 4.407 4.556 0.002 0.000 0.285 60 H C -0.636 174.777 175.328 0.141 0.000 1.231 60 H CA 0.948 57.079 56.048 0.138 0.000 1.135 60 H CB -1.921 27.964 29.762 0.204 0.000 1.328 60 H HN 0.648 nan 8.280 nan 0.000 0.388 61 T N -1.474 113.206 114.554 0.210 0.000 2.907 61 T HA 0.650 5.001 4.350 0.002 0.000 0.292 61 T C -0.661 174.086 174.700 0.078 0.000 1.043 61 T CA -1.115 61.084 62.100 0.164 0.000 1.003 61 T CB 2.905 71.882 68.868 0.182 0.000 1.084 61 T HN 0.182 nan 8.240 nan 0.000 0.483 62 L N 2.422 123.673 121.223 0.046 0.000 2.491 62 L HA 0.644 4.985 4.340 0.002 0.000 0.267 62 L C -0.045 176.833 176.870 0.013 0.000 0.971 62 L CA -0.138 54.710 54.840 0.014 0.000 0.857 62 L CB 1.806 43.860 42.059 -0.009 0.000 1.226 62 L HN 1.088 nan 8.230 nan 0.000 0.408 63 S N 3.992 119.697 115.700 0.009 0.000 2.719 63 S HA 0.504 4.975 4.470 0.002 0.000 0.285 63 S C 1.196 175.793 174.600 -0.005 0.000 1.137 63 S CA -0.841 57.363 58.200 0.006 0.000 1.012 63 S CB 0.812 64.016 63.200 0.007 0.000 1.134 63 S HN 0.661 nan 8.310 nan 0.000 0.544 64 L N 0.783 122.002 121.223 -0.007 0.000 2.191 64 L HA -0.080 4.261 4.340 0.002 0.000 0.212 64 L C 1.918 178.778 176.870 -0.017 0.000 1.103 64 L CA 1.541 56.374 54.840 -0.012 0.000 0.769 64 L CB -0.867 41.185 42.059 -0.011 0.000 0.908 64 L HN 0.815 nan 8.230 nan 0.000 0.438 65 D N -0.455 119.933 120.400 -0.019 0.000 2.378 65 D HA -0.038 4.603 4.640 0.002 0.000 0.227 65 D C 1.524 177.808 176.300 -0.026 0.000 1.012 65 D CA 0.907 54.892 54.000 -0.025 0.000 0.905 65 D CB -0.022 40.762 40.800 -0.027 0.000 0.895 65 D HN 0.299 nan 8.370 nan 0.000 0.532 66 G N -0.625 108.161 108.800 -0.024 0.000 2.217 66 G HA2 -0.230 3.731 3.960 0.002 0.000 0.246 66 G HA3 -0.230 3.731 3.960 0.002 0.000 0.246 66 G C -0.141 174.736 174.900 -0.037 0.000 0.990 66 G CA 0.257 45.339 45.100 -0.030 0.000 0.627 66 G HN 0.452 nan 8.290 nan 0.000 0.522 67 D N 0.825 121.203 120.400 -0.037 0.000 2.449 67 D HA 0.597 5.238 4.640 0.002 0.000 0.250 67 D C -2.385 173.893 176.300 -0.037 0.000 1.050 67 D CA -1.535 52.432 54.000 -0.055 0.000 1.024 67 D CB 1.345 42.108 40.800 -0.061 0.000 1.218 67 D HN 0.052 nan 8.370 nan 0.000 0.566 68 P HA 0.081 nan 4.420 nan 0.000 0.272 68 P C -0.432 176.892 177.300 0.040 0.000 1.240 68 P CA -0.428 62.679 63.100 0.012 0.000 0.791 68 P CB 0.574 32.288 31.700 0.023 0.000 0.978 69 V N 2.177 122.136 119.914 0.074 0.000 2.521 69 V HA 0.070 4.191 4.120 0.002 0.000 0.286 69 V C 0.369 176.498 176.094 0.058 0.000 1.034 69 V CA 0.248 62.582 62.300 0.057 0.000 1.045 69 V CB -0.233 31.624 31.823 0.057 0.000 0.974 69 V HN 0.617 nan 8.190 nan 0.000 0.480 70 D N 4.936 125.351 120.400 0.025 0.000 2.193 70 D HA 0.575 5.216 4.640 0.002 0.000 0.249 70 D C -0.497 175.778 176.300 -0.042 0.000 1.034 70 D CA -0.467 53.505 54.000 -0.047 0.000 0.902 70 D CB 1.890 42.653 40.800 -0.062 0.000 1.182 70 D HN 0.219 nan 8.370 nan 0.000 0.436 71 V N 0.711 120.556 119.914 -0.116 0.000 2.962 71 V HA 0.416 4.537 4.120 0.002 0.000 0.313 71 V C -0.190 175.926 176.094 0.037 0.000 1.099 71 V CA -1.018 61.270 62.300 -0.020 0.000 0.971 71 V CB 1.830 33.632 31.823 -0.036 0.000 1.028 71 V HN 0.511 nan 8.190 nan 0.000 0.430 72 L N 2.983 124.290 121.223 0.141 0.000 2.296 72 L HA 0.716 5.057 4.340 0.002 0.000 0.286 72 L C -0.920 176.010 176.870 0.100 0.000 1.023 72 L CA -0.641 54.325 54.840 0.211 0.000 0.812 72 L CB 1.895 44.132 42.059 0.296 0.000 1.223 72 L HN 0.412 nan 8.230 nan 0.000 0.421 73 V N 4.390 124.341 119.914 0.062 0.000 2.419 73 V HA 0.368 4.489 4.120 0.002 0.000 0.287 73 V C -2.241 173.834 176.094 -0.031 0.000 1.017 73 V CA -1.458 60.832 62.300 -0.015 0.000 0.844 73 V CB 1.654 33.450 31.823 -0.046 0.000 1.011 73 V HN 0.567 nan 8.190 nan 0.000 0.429 74 P HA 0.441 nan 4.420 nan 0.000 0.279 74 P C -0.450 176.757 177.300 -0.154 0.000 1.239 74 P CA 0.099 63.170 63.100 -0.047 0.000 0.789 74 P CB 1.575 33.282 31.700 0.012 0.000 0.933 75 T N -0.478 114.064 114.554 -0.020 0.000 2.841 75 T HA 0.480 4.831 4.350 0.002 0.000 0.296 75 T C -2.157 172.591 174.700 0.079 0.000 1.166 75 T CA -1.597 60.515 62.100 0.020 0.000 1.007 75 T CB 0.633 69.512 68.868 0.019 0.000 1.253 75 T HN 0.026 nan 8.240 nan 0.000 0.511 76 P HA 0.129 nan 4.420 nan 0.000 0.216 76 P C -0.606 176.396 177.300 -0.497 0.000 1.153 76 P CA 1.035 64.009 63.100 -0.210 0.000 0.844 76 P CB -0.051 31.535 31.700 -0.189 0.000 0.787 77 Y N -2.507 117.831 120.300 0.063 0.000 2.536 77 Y HA 0.449 5.000 4.550 0.001 0.000 0.347 77 Y C -2.274 173.643 175.900 0.029 0.000 1.000 77 Y CA -3.154 54.968 58.100 0.037 0.000 1.051 77 Y CB 0.277 38.753 38.460 0.027 0.000 1.259 77 Y HN -0.283 nan 8.280 nan 0.000 0.468 78 P HA 0.121 nan 4.420 nan 0.000 0.268 78 P C -0.789 176.564 177.300 0.088 0.000 1.205 78 P CA 0.168 63.327 63.100 0.098 0.000 0.771 78 P CB 0.531 32.277 31.700 0.076 0.000 0.858 79 L N 2.093 123.349 121.223 0.054 0.000 2.387 79 L HA 0.322 4.663 4.340 0.002 0.000 0.266 79 L C 0.871 177.747 176.870 0.010 0.000 1.059 79 L CA -1.107 53.751 54.840 0.030 0.000 0.801 79 L CB 0.558 42.624 42.059 0.012 0.000 1.223 79 L HN 0.261 nan 8.230 nan 0.000 0.456 80 Q N 1.268 121.062 119.800 -0.010 0.000 2.332 80 Q HA 0.231 4.572 4.340 0.002 0.000 0.263 80 Q C -2.249 173.721 176.000 -0.051 0.000 0.979 80 Q CA -1.582 54.202 55.803 -0.031 0.000 0.885 80 Q CB 0.937 29.650 28.738 -0.041 0.000 1.218 80 Q HN 0.217 nan 8.270 nan 0.000 0.405 81 P HA 0.052 nan 4.420 nan 0.000 0.268 81 P C 0.386 177.617 177.300 -0.114 0.000 1.204 81 P CA 0.669 63.704 63.100 -0.109 0.000 0.768 81 P CB 0.557 32.109 31.700 -0.248 0.000 0.842 82 G N 1.546 110.295 108.800 -0.085 0.000 2.157 82 G HA2 -0.201 3.760 3.960 0.002 0.000 0.239 82 G HA3 -0.201 3.760 3.960 0.002 0.000 0.239 82 G C 0.262 175.112 174.900 -0.083 0.000 0.982 82 G CA 0.204 45.259 45.100 -0.076 0.000 0.650 82 G HN 0.739 nan 8.290 nan 0.000 0.527 83 S N -1.025 114.625 115.700 -0.084 0.000 2.687 83 S HA 0.806 5.277 4.470 0.002 0.000 0.283 83 S C -0.113 174.419 174.600 -0.113 0.000 1.170 83 S CA -0.409 57.738 58.200 -0.088 0.000 1.008 83 S CB 2.807 65.967 63.200 -0.066 0.000 1.026 83 S HN 1.021 nan 8.310 nan 0.000 0.541 84 V N 2.170 122.006 119.914 -0.129 0.000 2.448 84 V HA 0.525 4.646 4.120 0.002 0.000 0.295 84 V C -0.267 175.764 176.094 -0.104 0.000 1.025 84 V CA -0.700 61.507 62.300 -0.155 0.000 0.859 84 V CB 1.147 32.823 31.823 -0.246 0.000 0.988 84 V HN 0.936 nan 8.190 nan 0.000 0.431 85 I N 4.505 125.050 120.570 -0.042 0.000 2.474 85 I HA 0.562 4.733 4.170 0.002 0.000 0.294 85 I C 0.069 176.264 176.117 0.129 0.000 1.005 85 I CA -0.894 60.419 61.300 0.020 0.000 1.113 85 I CB 1.558 39.554 38.000 -0.007 0.000 1.289 85 I HN 0.649 nan 8.210 nan 0.000 0.436 86 R N 7.263 127.867 120.500 0.173 0.000 2.216 86 R HA 0.496 4.837 4.340 0.002 0.000 0.332 86 R C -1.060 175.278 176.300 0.064 0.000 1.056 86 R CA -0.233 55.959 56.100 0.152 0.000 0.901 86 R CB 0.281 30.649 30.300 0.113 0.000 1.039 86 R HN 0.838 nan 8.270 nan 0.000 0.456 87 C N 2.296 121.607 119.300 0.019 0.000 3.321 87 C HA 0.779 5.239 4.460 0.002 0.000 0.363 87 C C -1.025 173.977 174.990 0.021 0.000 1.705 87 C CA -1.318 57.718 59.018 0.030 0.000 1.298 87 C CB 1.507 29.229 27.740 -0.030 0.000 2.086 87 C HN 0.977 nan 8.230 nan 0.000 0.438 88 R N -0.737 119.762 120.500 -0.003 0.000 2.651 88 R HA 0.674 5.015 4.340 0.002 0.000 0.278 88 R C -3.464 172.820 176.300 -0.027 0.000 1.010 88 R CA -1.268 54.824 56.100 -0.014 0.000 0.896 88 R CB 1.158 31.451 30.300 -0.011 0.000 1.211 88 R HN 0.393 nan 8.270 nan 0.000 0.456 89 P HA -0.059 nan 4.420 nan 0.000 0.267 89 P C 0.404 177.701 177.300 -0.005 0.000 1.205 89 P CA -0.268 62.827 63.100 -0.009 0.000 0.765 89 P CB 1.032 32.727 31.700 -0.008 0.000 0.828 90 V N 0.740 120.659 119.914 0.009 0.000 3.411 90 V HA 0.670 4.791 4.120 0.002 0.000 0.287 90 V C 0.439 176.555 176.094 0.036 0.000 1.543 90 V CA 0.681 62.984 62.300 0.006 0.000 1.028 90 V CB 0.160 31.972 31.823 -0.017 0.000 0.840 90 V HN 0.665 nan 8.190 nan 0.000 0.435 91 G N -0.661 108.185 108.800 0.076 0.000 2.320 91 G HA2 0.515 4.476 3.960 0.002 0.000 0.296 91 G HA3 0.515 4.476 3.960 0.002 0.000 0.296 91 G C -1.946 173.059 174.900 0.175 0.000 1.306 91 G CA 0.130 45.312 45.100 0.137 0.000 0.836 91 G HN 1.160 nan 8.290 nan 0.000 0.517 92 V N -0.339 119.710 119.914 0.225 0.000 2.777 92 V HA 0.746 4.867 4.120 0.002 0.000 0.306 92 V C -1.555 174.562 176.094 0.039 0.000 1.112 92 V CA -0.868 61.506 62.300 0.124 0.000 0.917 92 V CB 1.615 33.465 31.823 0.044 0.000 1.018 92 V HN 1.240 nan 8.190 nan 0.000 0.426 93 L N 5.837 126.934 121.223 -0.209 0.000 2.265 93 L HA 0.691 5.032 4.340 0.002 0.000 0.288 93 L C -0.202 176.436 176.870 -0.387 0.000 1.058 93 L CA 0.147 54.601 54.840 -0.643 0.000 0.809 93 L CB 1.016 42.551 42.059 -0.873 0.000 1.179 93 L HN 0.775 nan 8.230 nan 0.000 0.429 94 K N 6.298 126.493 120.400 -0.341 0.000 2.182 94 K HA 0.797 5.118 4.320 0.002 0.000 0.262 94 K C -0.582 175.893 176.600 -0.208 0.000 0.957 94 K CA -0.333 55.829 56.287 -0.208 0.000 0.842 94 K CB 1.090 33.516 32.500 -0.124 0.000 1.099 94 K HN 0.766 nan 8.250 nan 0.000 0.438 95 M N -0.663 118.839 119.600 -0.163 0.000 3.008 95 M HA 0.549 5.030 4.480 0.002 0.000 0.271 95 M C -1.317 174.925 176.300 -0.097 0.000 1.265 95 M CA -0.733 54.492 55.300 -0.127 0.000 0.817 95 M CB 2.056 34.564 32.600 -0.154 0.000 1.638 95 M HN 0.322 nan 8.290 nan 0.000 0.479 96 T N 1.230 115.740 114.554 -0.073 0.000 2.916 96 T HA 0.626 4.977 4.350 0.002 0.000 0.298 96 T C -1.500 173.004 174.700 -0.328 0.000 1.031 96 T CA -0.545 61.493 62.100 -0.103 0.000 0.993 96 T CB 1.745 70.646 68.868 0.055 0.000 1.045 96 T HN 0.819 nan 8.240 nan 0.000 0.454 97 D N 0.376 120.425 120.400 -0.584 0.000 2.689 97 D HA 0.279 4.920 4.640 0.002 0.000 0.255 97 D C 1.218 176.623 176.300 -1.492 0.000 1.113 97 D CA -0.794 52.526 54.000 -1.134 0.000 1.115 97 D CB 0.396 40.826 40.800 -0.616 0.000 1.334 97 D HN 0.400 nan 8.370 nan 0.000 0.621 98 E N -0.241 119.020 120.200 -1.565 0.000 2.396 98 E HA -0.179 4.172 4.350 0.002 0.000 0.200 98 E C 1.184 177.631 176.600 -0.255 0.000 1.023 98 E CA 1.334 57.284 56.400 -0.749 0.000 0.857 98 E CB -0.463 28.985 29.700 -0.420 0.000 0.775 98 E HN 0.462 nan 8.360 nan 0.000 0.525 99 A N 0.498 123.144 122.820 -0.290 0.000 2.014 99 A HA 0.536 4.857 4.320 0.002 0.000 0.210 99 A C 1.337 178.861 177.584 -0.101 0.000 1.188 99 A CA 0.996 52.948 52.037 -0.142 0.000 0.731 99 A CB 0.270 19.191 19.000 -0.132 0.000 0.858 99 A HN 0.563 nan 8.150 nan 0.000 0.464 100 G N -0.821 107.891 108.800 -0.145 0.000 2.366 100 G HA2 0.184 4.145 3.960 0.002 0.000 0.190 100 G HA3 0.184 4.145 3.960 0.002 0.000 0.190 100 G C -0.958 173.885 174.900 -0.096 0.000 1.299 100 G CA -0.137 44.918 45.100 -0.075 0.000 1.056 100 G HN 0.351 nan 8.290 nan 0.000 0.468 101 E N 0.353 120.518 120.200 -0.058 0.000 2.383 101 E HA 0.469 4.820 4.350 0.002 0.000 0.264 101 E C -1.263 175.290 176.600 -0.079 0.000 1.050 101 E CA -0.141 56.223 56.400 -0.060 0.000 0.896 101 E CB 0.975 30.654 29.700 -0.036 0.000 0.982 101 E HN 0.413 nan 8.360 nan 0.000 0.424 102 D N 1.265 121.609 120.400 -0.093 0.000 2.753 102 D HA 0.583 5.224 4.640 0.002 0.000 0.224 102 D C -2.036 174.193 176.300 -0.118 0.000 1.213 102 D CA -0.366 53.573 54.000 -0.102 0.000 0.833 102 D CB 1.881 42.606 40.800 -0.125 0.000 1.607 102 D HN 0.458 nan 8.370 nan 0.000 0.463 103 A N 2.642 125.397 122.820 -0.108 0.000 2.459 103 A HA 0.684 5.005 4.320 0.002 0.000 0.296 103 A C -1.138 176.377 177.584 -0.114 0.000 1.039 103 A CA -0.798 51.167 52.037 -0.122 0.000 0.698 103 A CB 1.293 20.249 19.000 -0.074 0.000 1.261 103 A HN 0.353 nan 8.150 nan 0.000 0.405 104 K N 2.715 123.018 120.400 -0.162 0.000 2.345 104 K HA 0.598 4.919 4.320 0.002 0.000 0.255 104 K C -0.909 175.667 176.600 -0.039 0.000 0.934 104 K CA -0.515 55.709 56.287 -0.105 0.000 0.801 104 K CB 2.113 34.482 32.500 -0.218 0.000 1.137 104 K HN 0.653 nan 8.250 nan 0.000 0.424 105 L N 1.956 123.190 121.223 0.018 0.000 2.439 105 L HA 0.443 4.784 4.340 0.002 0.000 0.261 105 L C -0.022 176.907 176.870 0.098 0.000 1.153 105 L CA -1.060 53.813 54.840 0.054 0.000 0.808 105 L CB 0.920 43.001 42.059 0.036 0.000 1.126 105 L HN 0.236 nan 8.230 nan 0.000 0.460 106 V N 0.984 120.975 119.914 0.128 0.000 2.540 106 V HA 0.782 4.903 4.120 0.002 0.000 0.302 106 V C -0.120 176.012 176.094 0.062 0.000 1.035 106 V CA -0.430 61.952 62.300 0.136 0.000 0.873 106 V CB 1.604 33.561 31.823 0.222 0.000 0.992 106 V HN 0.912 nan 8.190 nan 0.000 0.428 107 A N 4.048 126.880 122.820 0.020 0.000 2.515 107 A HA 0.940 5.261 4.320 0.002 0.000 0.298 107 A C -0.820 176.714 177.584 -0.084 0.000 1.059 107 A CA -0.579 51.444 52.037 -0.025 0.000 0.698 107 A CB 2.158 21.143 19.000 -0.026 0.000 1.289 107 A HN 1.412 nan 8.150 nan 0.000 0.404 108 V N -1.002 118.840 119.914 -0.120 0.000 2.769 108 V HA 0.770 4.891 4.120 0.002 0.000 0.312 108 V C -2.929 173.023 176.094 -0.235 0.000 1.058 108 V CA -2.808 59.330 62.300 -0.270 0.000 0.952 108 V CB 1.238 32.933 31.823 -0.212 0.000 1.019 108 V HN 0.637 nan 8.190 nan 0.000 0.445 109 P HA 0.012 nan 4.420 nan 0.000 0.266 109 P C -0.240 177.067 177.300 0.013 0.000 1.186 109 P CA 0.431 63.449 63.100 -0.136 0.000 0.767 109 P CB 0.060 31.667 31.700 -0.156 0.000 0.820 110 H N 1.893 120.949 119.070 -0.023 0.000 2.771 110 H HA 0.070 4.627 4.556 0.001 0.000 0.364 110 H C 1.052 176.404 175.328 0.039 0.000 1.133 110 H CA 0.619 56.667 56.048 -0.000 0.000 1.423 110 H CB 0.821 30.577 29.762 -0.010 0.000 1.425 110 H HN 0.323 nan 8.280 nan 0.000 0.606 111 S N 3.345 118.891 115.700 -0.256 0.000 2.400 111 S HA -0.133 4.338 4.470 0.002 0.000 0.232 111 S C 2.000 176.669 174.600 0.115 0.000 1.025 111 S CA 0.874 59.040 58.200 -0.057 0.000 0.993 111 S CB 0.088 63.199 63.200 -0.148 0.000 0.808 111 S HN 0.566 nan 8.310 nan 0.000 0.478 112 K N 1.287 121.885 120.400 0.329 0.000 2.103 112 K HA -0.005 4.316 4.320 0.002 0.000 0.207 112 K C 1.871 178.563 176.600 0.154 0.000 1.048 112 K CA 0.949 57.378 56.287 0.236 0.000 0.930 112 K CB -0.551 32.087 32.500 0.230 0.000 0.716 112 K HN 0.438 nan 8.250 nan 0.000 0.444 113 L N -0.344 120.980 121.223 0.168 0.000 2.341 113 L HA 0.079 4.420 4.340 0.002 0.000 0.214 113 L C 1.057 178.004 176.870 0.128 0.000 1.115 113 L CA 0.080 54.995 54.840 0.125 0.000 0.820 113 L CB -0.005 42.123 42.059 0.116 0.000 0.944 113 L HN -0.016 nan 8.230 nan 0.000 0.452 114 S N -0.909 114.877 115.700 0.143 0.000 2.580 114 S HA 0.280 4.751 4.470 0.002 0.000 0.281 114 S C -0.530 174.151 174.600 0.135 0.000 1.129 114 S CA -0.716 57.573 58.200 0.149 0.000 0.862 114 S CB 1.314 64.648 63.200 0.224 0.000 1.090 114 S HN 0.000 nan 8.310 nan 0.000 0.451 115 K N 1.937 122.389 120.400 0.086 0.000 2.399 115 K HA 0.254 4.575 4.320 0.002 0.000 0.204 115 K C 0.479 177.097 176.600 0.031 0.000 1.023 115 K CA -0.113 56.208 56.287 0.057 0.000 1.127 115 K CB 0.338 32.856 32.500 0.031 0.000 0.856 115 K HN 0.534 nan 8.250 nan 0.000 0.514 116 E N -0.206 119.984 120.200 -0.017 0.000 2.358 116 E HA -0.059 4.292 4.350 0.002 0.000 0.195 116 E C 0.576 176.972 176.600 -0.340 0.000 1.010 116 E CA 0.843 57.103 56.400 -0.232 0.000 0.856 116 E CB 0.025 29.456 29.700 -0.448 0.000 0.795 116 E HN 0.390 nan 8.360 nan 0.000 0.504 117 Y N 0.170 120.506 120.300 0.058 0.000 2.584 117 Y HA 0.139 4.690 4.550 0.001 0.000 0.254 117 Y C 1.150 176.997 175.900 -0.089 0.000 1.177 117 Y CA -0.389 57.684 58.100 -0.047 0.000 1.216 117 Y CB 0.513 38.938 38.460 -0.058 0.000 1.172 117 Y HN -0.132 nan 8.280 nan 0.000 0.529 118 D N -0.368 120.095 120.400 0.106 0.000 2.144 118 D HA -0.191 4.450 4.640 0.002 0.000 0.199 118 D C 1.689 178.016 176.300 0.045 0.000 0.984 118 D CA 1.829 55.862 54.000 0.055 0.000 0.834 118 D CB -0.357 40.477 40.800 0.056 0.000 0.955 118 D HN 0.688 nan 8.370 nan 0.000 0.465 119 H N -1.004 118.056 119.070 -0.016 0.000 2.555 119 H HA 0.198 4.755 4.556 0.002 0.000 0.269 119 H C 0.473 175.797 175.328 -0.008 0.000 0.988 119 H CA 0.017 56.053 56.048 -0.020 0.000 1.178 119 H CB -0.244 29.497 29.762 -0.035 0.000 1.373 119 H HN 0.058 nan 8.280 nan 0.000 0.588 120 I N 2.209 122.499 120.570 -0.467 0.000 2.276 120 I HA 0.105 4.276 4.170 0.002 0.000 0.290 120 I C 0.234 176.270 176.117 -0.135 0.000 1.109 120 I CA -0.043 61.059 61.300 -0.330 0.000 1.229 120 I CB 0.986 38.804 38.000 -0.303 0.000 1.452 120 I HN 0.263 nan 8.210 nan 0.000 0.497 121 K N 2.548 122.895 120.400 -0.088 0.000 2.354 121 K HA 0.192 4.513 4.320 0.002 0.000 0.194 121 K C 0.132 176.708 176.600 -0.040 0.000 1.038 121 K CA 0.229 56.485 56.287 -0.051 0.000 1.052 121 K CB 0.591 33.072 32.500 -0.032 0.000 0.861 121 K HN 0.478 nan 8.250 nan 0.000 0.535 122 D N -1.227 119.144 120.400 -0.048 0.000 2.622 122 D HA -0.017 4.624 4.640 0.002 0.000 0.255 122 D C 0.431 176.697 176.300 -0.056 0.000 1.246 122 D CA -0.328 53.651 54.000 -0.035 0.000 0.795 122 D CB 2.160 42.947 40.800 -0.022 0.000 1.369 122 D HN -0.223 nan 8.370 nan 0.000 0.425 123 V N 2.587 122.475 119.914 -0.045 0.000 2.363 123 V HA -0.255 3.866 4.120 0.002 0.000 0.254 123 V C 1.511 177.503 176.094 -0.170 0.000 1.074 123 V CA 2.094 64.333 62.300 -0.102 0.000 1.069 123 V CB -0.426 31.383 31.823 -0.023 0.000 0.659 123 V HN 0.475 nan 8.190 nan 0.000 0.455 124 N N 0.060 118.697 118.700 -0.106 0.000 2.550 124 N HA -0.067 4.674 4.740 0.002 0.000 0.186 124 N C 1.077 176.533 175.510 -0.089 0.000 1.110 124 N CA 1.170 54.158 53.050 -0.103 0.000 0.912 124 N CB -0.175 38.279 38.487 -0.055 0.000 0.968 124 N HN 0.623 nan 8.380 nan 0.000 0.448 125 D N 0.261 120.608 120.400 -0.088 0.000 2.354 125 D HA 0.098 4.739 4.640 0.002 0.000 0.209 125 D C 0.687 176.937 176.300 -0.084 0.000 1.015 125 D CA 0.014 53.973 54.000 -0.069 0.000 0.867 125 D CB 0.826 41.579 40.800 -0.078 0.000 0.933 125 D HN 0.192 nan 8.370 nan 0.000 0.520 126 L N 1.905 123.056 121.223 -0.120 0.000 2.439 126 L HA 0.183 4.524 4.340 0.002 0.000 0.269 126 L C -2.009 174.804 176.870 -0.096 0.000 1.179 126 L CA -1.580 53.192 54.840 -0.113 0.000 0.828 126 L CB -0.002 41.951 42.059 -0.176 0.000 1.106 126 L HN -0.311 nan 8.230 nan 0.000 0.467 127 P HA -0.052 nan 4.420 nan 0.000 0.264 127 P C 0.396 177.660 177.300 -0.060 0.000 1.193 127 P CA 0.118 63.201 63.100 -0.029 0.000 0.763 127 P CB 0.548 32.250 31.700 0.003 0.000 0.810 128 E N 2.372 122.540 120.200 -0.054 0.000 2.118 128 E HA -0.211 4.140 4.350 0.002 0.000 0.195 128 E C 1.532 178.118 176.600 -0.023 0.000 0.992 128 E CA 1.031 57.395 56.400 -0.060 0.000 0.804 128 E CB -0.115 29.563 29.700 -0.036 0.000 0.741 128 E HN 0.291 nan 8.360 nan 0.000 0.458 129 L N 1.119 122.340 121.223 -0.003 0.000 2.012 129 L HA -0.198 4.143 4.340 0.002 0.000 0.210 129 L C 2.358 179.249 176.870 0.036 0.000 1.073 129 L CA 1.513 56.364 54.840 0.018 0.000 0.748 129 L CB -0.907 41.163 42.059 0.017 0.000 0.891 129 L HN 0.241 nan 8.230 nan 0.000 0.431 130 L N -0.107 121.132 121.223 0.028 0.000 2.012 130 L HA -0.249 4.092 4.340 0.002 0.000 0.210 130 L C 2.516 179.437 176.870 0.085 0.000 1.073 130 L CA 1.965 56.836 54.840 0.053 0.000 0.748 130 L CB -0.824 41.257 42.059 0.037 0.000 0.891 130 L HN 0.311 nan 8.230 nan 0.000 0.431 131 K N -0.624 119.778 120.400 0.004 0.000 2.063 131 K HA -0.151 4.170 4.320 0.002 0.000 0.208 131 K C 2.053 178.834 176.600 0.302 0.000 1.048 131 K CA 1.413 57.718 56.287 0.031 0.000 0.928 131 K CB -0.473 31.787 32.500 -0.400 0.000 0.713 131 K HN 0.494 nan 8.250 nan 0.000 0.442 132 A N 1.734 124.661 122.820 0.179 0.000 1.902 132 A HA -0.231 4.090 4.320 0.002 0.000 0.217 132 A C 2.105 179.824 177.584 0.226 0.000 1.181 132 A CA 1.407 53.566 52.037 0.203 0.000 0.623 132 A CB -0.451 18.617 19.000 0.113 0.000 0.818 132 A HN 0.332 nan 8.150 nan 0.000 0.443 133 Q N -0.544 119.360 119.800 0.173 0.000 2.079 133 Q HA -0.073 4.267 4.340 0.002 0.000 0.200 133 Q C 2.056 178.189 176.000 0.223 0.000 0.974 133 Q CA 1.437 57.334 55.803 0.156 0.000 0.840 133 Q CB -0.316 28.466 28.738 0.074 0.000 0.898 133 Q HN 0.746 nan 8.270 nan 0.000 0.430 134 I N 0.702 121.435 120.570 0.271 0.000 2.179 134 I HA -0.290 3.881 4.170 0.002 0.000 0.242 134 I C 2.471 178.834 176.117 0.410 0.000 1.088 134 I CA 1.025 62.533 61.300 0.346 0.000 1.357 134 I CB -0.495 37.801 38.000 0.493 0.000 1.051 134 I HN 0.166 nan 8.210 nan 0.000 0.409 135 A N 0.152 123.207 122.820 0.391 0.000 1.858 135 A HA -0.294 4.027 4.320 0.002 0.000 0.216 135 A C 2.373 180.094 177.584 0.227 0.000 1.190 135 A CA 1.840 54.037 52.037 0.265 0.000 0.617 135 A CB -1.218 17.944 19.000 0.270 0.000 0.827 135 A HN 0.522 nan 8.150 nan 0.000 0.443 136 H N -1.683 117.490 119.070 0.173 0.000 2.353 136 H HA -0.205 4.352 4.556 0.002 0.000 0.298 136 H C 1.964 177.368 175.328 0.127 0.000 1.103 136 H CA 2.225 58.374 56.048 0.167 0.000 1.293 136 H CB -0.342 29.518 29.762 0.164 0.000 1.372 136 H HN 0.497 nan 8.280 nan 0.000 0.501 137 F N 0.732 120.654 119.950 -0.046 0.000 2.046 137 F HA -0.224 4.304 4.527 0.001 0.000 0.297 137 F C 2.142 177.682 175.800 -0.432 0.000 1.123 137 F CA 1.643 59.450 58.000 -0.322 0.000 1.199 137 F CB -0.960 37.712 39.000 -0.548 0.000 0.972 137 F HN 0.017 nan 8.300 nan 0.000 0.474 138 F N 0.842 120.669 119.950 -0.206 0.000 2.269 138 F HA -0.133 4.395 4.527 0.002 0.000 0.301 138 F C 2.476 178.200 175.800 -0.127 0.000 1.082 138 F CA 1.718 59.556 58.000 -0.271 0.000 1.360 138 F CB -0.795 38.133 39.000 -0.119 0.000 1.041 138 F HN 0.147 nan 8.300 nan 0.000 0.512 139 E N -1.509 118.624 120.200 -0.113 0.000 2.358 139 E HA -0.120 4.231 4.350 0.002 0.000 0.195 139 E C 1.368 177.588 176.600 -0.633 0.000 1.010 139 E CA 0.740 56.941 56.400 -0.331 0.000 0.856 139 E CB 0.083 29.533 29.700 -0.418 0.000 0.795 139 E HN 0.433 nan 8.360 nan 0.000 0.504 140 H N -2.146 116.776 119.070 -0.247 0.000 3.440 140 H HA -0.011 4.546 4.556 0.002 0.000 0.259 140 H C 1.200 176.366 175.328 -0.270 0.000 1.120 140 H CA 0.382 56.265 56.048 -0.274 0.000 1.191 140 H CB 0.121 29.647 29.762 -0.394 0.000 1.537 140 H HN 0.282 nan 8.280 nan 0.000 0.547 141 Y N 2.090 122.033 120.300 -0.595 0.000 2.315 141 Y HA -0.018 4.533 4.550 0.001 0.000 0.288 141 Y C 1.274 176.971 175.900 -0.338 0.000 1.154 141 Y CA 0.659 58.374 58.100 -0.642 0.000 1.229 141 Y CB -0.379 37.325 38.460 -1.260 0.000 0.980 141 Y HN -0.131 nan 8.280 nan 0.000 0.540 142 K N 0.306 120.316 120.400 -0.649 0.000 2.410 142 K HA 0.020 4.341 4.320 0.002 0.000 0.200 142 K C 0.668 177.126 176.600 -0.237 0.000 1.023 142 K CA 0.323 56.294 56.287 -0.527 0.000 1.149 142 K CB 0.142 32.252 32.500 -0.650 0.000 0.859 142 K HN 0.206 nan 8.250 nan 0.000 0.514 143 D N 1.418 121.729 120.400 -0.148 0.000 2.158 143 D HA -0.164 4.477 4.640 0.002 0.000 0.197 143 D C 1.206 177.479 176.300 -0.046 0.000 0.995 143 D CA 1.193 55.161 54.000 -0.053 0.000 0.846 143 D CB 0.129 40.931 40.800 0.003 0.000 0.941 143 D HN 0.219 nan 8.370 nan 0.000 0.456 144 L N 0.526 121.713 121.223 -0.061 0.000 2.653 144 L HA 0.163 4.504 4.340 0.002 0.000 0.232 144 L C 0.023 176.866 176.870 -0.044 0.000 1.169 144 L CA 0.153 54.969 54.840 -0.039 0.000 0.951 144 L CB -0.047 41.995 42.059 -0.028 0.000 1.181 144 L HN -0.199 nan 8.230 nan 0.000 0.460 145 E N 1.815 121.977 120.200 -0.064 0.000 2.141 145 E HA 0.168 4.518 4.350 0.002 0.000 0.259 145 E C -0.446 176.132 176.600 -0.036 0.000 0.883 145 E CA -0.540 55.824 56.400 -0.061 0.000 0.744 145 E CB 1.190 30.825 29.700 -0.108 0.000 1.150 145 E HN 0.157 nan 8.360 nan 0.000 0.420 146 K N 1.507 121.897 120.400 -0.016 0.000 2.416 146 K HA 0.347 4.668 4.320 0.002 0.000 0.283 146 K C 0.796 177.402 176.600 0.011 0.000 1.037 146 K CA 0.332 56.620 56.287 0.002 0.000 0.995 146 K CB 0.701 33.203 32.500 0.003 0.000 0.938 146 K HN 0.650 nan 8.250 nan 0.000 0.475 147 G N 2.283 111.108 108.800 0.042 0.000 2.284 147 G HA2 -0.228 3.733 3.960 0.002 0.000 0.216 147 G HA3 -0.228 3.733 3.960 0.002 0.000 0.216 147 G C -0.521 174.433 174.900 0.090 0.000 1.009 147 G CA -0.225 44.915 45.100 0.067 0.000 0.625 147 G HN 0.542 nan 8.290 nan 0.000 0.501 148 K N 1.129 121.543 120.400 0.023 0.000 2.130 148 K HA 0.714 5.035 4.320 0.002 0.000 0.268 148 K C 0.014 176.633 176.600 0.031 0.000 0.983 148 K CA -0.303 55.941 56.287 -0.073 0.000 0.893 148 K CB 0.958 33.360 32.500 -0.162 0.000 1.066 148 K HN 0.557 nan 8.250 nan 0.000 0.450 149 W N 0.273 121.514 121.300 -0.098 0.000 3.213 149 W HA 0.689 5.350 4.660 0.001 0.000 0.318 149 W C -1.778 174.690 176.519 -0.086 0.000 1.248 149 W CA -1.013 56.275 57.345 -0.096 0.000 1.187 149 W CB 0.350 29.767 29.460 -0.071 0.000 1.403 149 W HN 0.153 nan 8.180 nan 0.000 0.556 150 V N 2.166 122.162 119.914 0.138 0.000 2.760 150 V HA 0.492 4.613 4.120 0.002 0.000 0.309 150 V C -0.698 175.495 176.094 0.164 0.000 1.077 150 V CA -0.942 61.370 62.300 0.021 0.000 0.910 150 V CB 1.987 33.806 31.823 -0.006 0.000 1.008 150 V HN 0.522 nan 8.190 nan 0.000 0.424 151 K N 3.255 123.752 120.400 0.161 0.000 2.545 151 K HA 0.647 4.968 4.320 0.002 0.000 0.252 151 K C -1.374 175.247 176.600 0.034 0.000 0.948 151 K CA -0.506 55.864 56.287 0.137 0.000 0.827 151 K CB 2.003 34.655 32.500 0.252 0.000 1.128 151 K HN 0.484 nan 8.250 nan 0.000 0.429 152 V N 5.019 124.926 119.914 -0.012 0.000 2.470 152 V HA 0.030 4.151 4.120 0.002 0.000 0.276 152 V C 0.982 177.044 176.094 -0.053 0.000 1.040 152 V CA -0.005 62.255 62.300 -0.066 0.000 1.008 152 V CB 1.098 32.878 31.823 -0.071 0.000 0.990 152 V HN 0.873 nan 8.190 nan 0.000 0.477 153 E N 3.235 123.387 120.200 -0.080 0.000 2.075 153 E HA 0.270 4.621 4.350 0.002 0.000 0.190 153 E C 0.964 177.530 176.600 -0.057 0.000 0.969 153 E CA 1.101 57.472 56.400 -0.048 0.000 0.815 153 E CB 0.512 30.187 29.700 -0.041 0.000 0.776 153 E HN 0.910 nan 8.360 nan 0.000 0.457 154 G N -0.401 108.317 108.800 -0.137 0.000 2.324 154 G HA2 0.222 4.183 3.960 0.002 0.000 0.293 154 G HA3 0.222 4.183 3.960 0.002 0.000 0.293 154 G C -1.944 172.832 174.900 -0.208 0.000 1.297 154 G CA -0.932 44.104 45.100 -0.107 0.000 0.853 154 G HN 0.020 nan 8.290 nan 0.000 0.535 155 W N 0.458 121.770 121.300 0.020 0.000 2.516 155 W HA 0.726 5.387 4.660 0.001 0.000 0.343 155 W C 0.446 176.972 176.519 0.012 0.000 1.094 155 W CA -0.380 56.975 57.345 0.017 0.000 1.250 155 W CB 1.672 31.146 29.460 0.023 0.000 1.308 155 W HN 0.546 nan 8.180 nan 0.000 0.588 156 E N 1.022 121.382 120.200 0.267 0.000 2.392 156 E HA 0.191 4.542 4.350 0.002 0.000 0.269 156 E C -0.340 176.348 176.600 0.147 0.000 0.924 156 E CA -1.133 55.361 56.400 0.155 0.000 0.784 156 E CB 1.639 31.391 29.700 0.087 0.000 1.292 156 E HN 0.446 nan 8.360 nan 0.000 0.447 157 N N 0.033 118.788 118.700 0.092 0.000 2.285 157 N HA 0.076 4.816 4.740 0.002 0.000 0.262 157 N C 0.722 176.264 175.510 0.053 0.000 1.299 157 N CA 0.352 53.441 53.050 0.064 0.000 0.930 157 N CB 0.151 38.662 38.487 0.040 0.000 1.157 157 N HN 0.486 nan 8.380 nan 0.000 0.532 158 A N -0.784 122.056 122.820 0.033 0.000 1.933 158 A HA -0.166 4.155 4.320 0.002 0.000 0.218 158 A C 1.889 179.485 177.584 0.019 0.000 1.175 158 A CA 1.257 53.307 52.037 0.022 0.000 0.628 158 A CB -0.730 18.274 19.000 0.006 0.000 0.814 158 A HN 0.705 nan 8.150 nan 0.000 0.444 159 E N 0.092 120.304 120.200 0.019 0.000 2.051 159 E HA -0.149 4.202 4.350 0.002 0.000 0.192 159 E C 2.376 178.988 176.600 0.020 0.000 0.991 159 E CA 1.380 57.789 56.400 0.016 0.000 0.799 159 E CB -0.796 28.913 29.700 0.015 0.000 0.748 159 E HN 0.566 nan 8.360 nan 0.000 0.449 160 A N 1.409 124.246 122.820 0.027 0.000 1.933 160 A HA -0.104 4.217 4.320 0.002 0.000 0.218 160 A C 2.409 180.010 177.584 0.027 0.000 1.175 160 A CA 2.199 54.253 52.037 0.028 0.000 0.628 160 A CB -0.601 18.420 19.000 0.036 0.000 0.814 160 A HN 0.269 nan 8.150 nan 0.000 0.444 161 A N 0.046 122.885 122.820 0.032 0.000 1.858 161 A HA -0.174 4.147 4.320 0.002 0.000 0.216 161 A C 2.101 179.697 177.584 0.019 0.000 1.190 161 A CA 1.819 53.874 52.037 0.030 0.000 0.617 161 A CB -0.485 18.537 19.000 0.037 0.000 0.827 161 A HN 0.538 nan 8.150 nan 0.000 0.443 162 K N -0.187 120.220 120.400 0.013 0.000 2.147 162 K HA -0.044 4.276 4.320 0.002 0.000 0.205 162 K C 2.259 178.865 176.600 0.011 0.000 1.049 162 K CA 0.984 57.273 56.287 0.003 0.000 0.936 162 K CB -0.331 32.167 32.500 -0.003 0.000 0.722 162 K HN 0.457 nan 8.250 nan 0.000 0.446 163 A N 1.696 124.525 122.820 0.016 0.000 1.858 163 A HA -0.244 4.077 4.320 0.002 0.000 0.216 163 A C 2.141 179.742 177.584 0.027 0.000 1.190 163 A CA 1.892 53.941 52.037 0.021 0.000 0.617 163 A CB -0.498 18.514 19.000 0.019 0.000 0.827 163 A HN 0.282 nan 8.150 nan 0.000 0.443 164 E N 0.297 120.513 120.200 0.026 0.000 2.085 164 E HA -0.163 4.188 4.350 0.002 0.000 0.194 164 E C 1.697 178.324 176.600 0.045 0.000 0.994 164 E CA 1.562 57.980 56.400 0.030 0.000 0.801 164 E CB -0.424 29.290 29.700 0.022 0.000 0.743 164 E HN 0.646 nan 8.360 nan 0.000 0.453 165 I N -0.540 120.054 120.570 0.040 0.000 2.142 165 I HA -0.270 3.901 4.170 0.002 0.000 0.240 165 I C 2.250 178.423 176.117 0.093 0.000 1.078 165 I CA 1.009 62.341 61.300 0.053 0.000 1.343 165 I CB -0.323 37.684 38.000 0.011 0.000 1.046 165 I HN 0.048 nan 8.210 nan 0.000 0.405 166 V N 1.047 121.002 119.914 0.068 0.000 2.295 166 V HA -0.305 3.816 4.120 0.002 0.000 0.246 166 V C 2.712 178.886 176.094 0.133 0.000 1.049 166 V CA 2.012 64.373 62.300 0.103 0.000 1.024 166 V CB -1.088 30.768 31.823 0.056 0.000 0.648 166 V HN 0.500 nan 8.190 nan 0.000 0.447 167 A N -0.145 122.726 122.820 0.085 0.000 1.865 167 A HA -0.241 4.080 4.320 0.002 0.000 0.217 167 A C 2.475 180.104 177.584 0.075 0.000 1.191 167 A CA 2.501 54.577 52.037 0.066 0.000 0.623 167 A CB -0.914 18.111 19.000 0.042 0.000 0.826 167 A HN 0.512 nan 8.150 nan 0.000 0.444 168 S N -1.353 114.399 115.700 0.086 0.000 2.419 168 S HA -0.096 4.375 4.470 0.002 0.000 0.233 168 S C 1.593 176.262 174.600 0.115 0.000 1.016 168 S CA 1.352 59.602 58.200 0.083 0.000 0.974 168 S CB -0.454 62.794 63.200 0.080 0.000 0.786 168 S HN 0.586 nan 8.310 nan 0.000 0.492 169 F N 2.720 122.684 119.950 0.024 0.000 2.098 169 F HA -0.033 4.494 4.527 0.002 0.000 0.294 169 F C 2.279 178.091 175.800 0.020 0.000 1.107 169 F CA 1.257 59.276 58.000 0.031 0.000 1.234 169 F CB -0.264 38.751 39.000 0.026 0.000 1.002 169 F HN 0.026 nan 8.300 nan 0.000 0.472 170 E N 0.362 120.581 120.200 0.031 0.000 2.110 170 E HA -0.248 4.103 4.350 0.002 0.000 0.193 170 E C 2.326 178.858 176.600 -0.113 0.000 0.988 170 E CA 1.069 57.429 56.400 -0.067 0.000 0.804 170 E CB -0.612 29.113 29.700 0.043 0.000 0.745 170 E HN 0.441 nan 8.360 nan 0.000 0.458 171 R N 0.626 121.091 120.500 -0.060 0.000 2.189 171 R HA -0.012 4.329 4.340 0.002 0.000 0.223 171 R C 1.842 178.092 176.300 -0.083 0.000 1.092 171 R CA 0.973 57.041 56.100 -0.053 0.000 0.989 171 R CB -0.033 30.256 30.300 -0.018 0.000 0.876 171 R HN 0.073 nan 8.270 nan 0.000 0.457 172 A N 0.684 123.426 122.820 -0.130 0.000 2.235 172 A HA 0.044 4.365 4.320 0.002 0.000 0.208 172 A C 0.275 177.756 177.584 -0.173 0.000 1.172 172 A CA 0.331 52.290 52.037 -0.131 0.000 0.786 172 A CB -0.016 18.915 19.000 -0.116 0.000 0.804 172 A HN 0.221 nan 8.150 nan 0.000 0.479 173 K N 0.000 120.276 120.400 -0.206 0.000 2.780 173 K HA 0.000 4.321 4.320 0.002 0.000 0.191 173 K CA 0.000 56.175 56.287 -0.186 0.000 0.838 173 K CB 0.000 32.373 32.500 -0.211 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543