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 2vty_1_A DATA FIRST_RESID 34 DATA SEQUENCE VYPLPENMVY RFDKSTNILD YLSTERDHVM MAVRYYMSKQ RLDDLYRQLP DATA SEQUENCE TKTRSYIDII NIYCDKVSND YXXXXXXXXX MASTKSFTVY DINNEVNTIM DATA SEQUENCE LDNKGLGVRL ATISFITELG RRCMNPVKTI KMFTLLSHTI CDDCFVDYIT DATA SEQUENCE DIS 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 34 V HA 0.000 nan 4.120 nan 0.000 0.244 34 V C 0.000 176.161 176.094 0.112 0.000 1.182 34 V CA 0.000 62.353 62.300 0.089 0.000 1.235 34 V CB 0.000 31.870 31.823 0.079 0.000 1.184 35 Y N 2.713 123.020 120.300 0.012 0.000 2.504 35 Y HA 0.728 5.278 4.550 -0.000 0.000 0.339 35 Y C -1.717 174.186 175.900 0.005 0.000 0.974 35 Y CA -1.464 56.642 58.100 0.009 0.000 1.232 35 Y CB 1.642 40.107 38.460 0.009 0.000 1.108 35 Y HN 0.575 nan 8.280 nan 0.000 0.509 36 P HA 0.185 nan 4.420 nan 0.000 0.279 36 P C -0.931 176.222 177.300 -0.244 0.000 1.237 36 P CA 0.023 62.626 63.100 -0.828 0.000 0.888 36 P CB 0.880 32.266 31.700 -0.524 0.000 1.324 37 L N 2.441 123.595 121.223 -0.114 0.000 2.416 37 L HA 0.305 4.645 4.340 -0.000 0.000 0.272 37 L C -2.181 174.723 176.870 0.058 0.000 1.161 37 L CA -1.939 52.890 54.840 -0.018 0.000 0.845 37 L CB -0.552 41.497 42.059 -0.016 0.000 1.119 37 L HN -0.125 nan 8.230 nan 0.000 0.464 38 P HA 0.032 nan 4.420 nan 0.000 0.261 38 P C 0.384 177.746 177.300 0.104 0.000 1.203 38 P CA 0.130 63.285 63.100 0.092 0.000 0.767 38 P CB 0.457 32.210 31.700 0.087 0.000 0.785 39 E N 2.466 122.726 120.200 0.100 0.000 2.085 39 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 39 E C 1.403 178.081 176.600 0.130 0.000 0.994 39 E CA 1.325 57.787 56.400 0.104 0.000 0.801 39 E CB -0.184 29.562 29.700 0.078 0.000 0.743 39 E HN 0.429 nan 8.360 nan 0.000 0.453 40 N N 0.187 118.951 118.700 0.107 0.000 2.192 40 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 40 N C 1.576 177.223 175.510 0.229 0.000 1.013 40 N CA 1.087 54.221 53.050 0.140 0.000 0.863 40 N CB -0.177 38.362 38.487 0.087 0.000 0.990 40 N HN 0.238 nan 8.380 nan 0.000 0.430 41 M N -0.100 119.620 119.600 0.199 0.000 2.123 41 M HA -0.079 4.400 4.480 -0.000 0.000 0.263 41 M C 1.528 178.033 176.300 0.341 0.000 1.069 41 M CA 1.113 56.568 55.300 0.258 0.000 1.133 41 M CB 0.114 32.850 32.600 0.227 0.000 1.356 41 M HN -0.080 nan 8.290 nan 0.000 0.415 42 V N -0.011 120.050 119.914 0.246 0.000 2.358 42 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 42 V C 2.195 178.417 176.094 0.215 0.000 1.047 42 V CA 2.019 64.446 62.300 0.211 0.000 1.035 42 V CB -1.224 30.676 31.823 0.127 0.000 0.658 42 V HN 0.629 nan 8.190 nan 0.000 0.452 43 Y N 2.000 122.361 120.300 0.101 0.000 2.165 43 Y HA -0.315 4.235 4.550 -0.000 0.000 0.286 43 Y C 2.776 178.710 175.900 0.055 0.000 1.155 43 Y CA 2.365 60.505 58.100 0.068 0.000 1.164 43 Y CB -0.441 38.046 38.460 0.045 0.000 0.978 43 Y HN 0.051 nan 8.280 nan 0.000 0.513 44 R N -0.541 119.931 120.500 -0.047 0.000 2.096 44 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 44 R C 2.141 178.268 176.300 -0.287 0.000 1.127 44 R CA 1.714 57.677 56.100 -0.228 0.000 0.968 44 R CB -1.709 28.530 30.300 -0.101 0.000 0.861 44 R HN 0.597 nan 8.270 nan 0.000 0.440 45 F N 1.186 121.076 119.950 -0.100 0.000 2.187 45 F HA -0.024 4.502 4.527 -0.001 0.000 0.295 45 F C 2.309 178.048 175.800 -0.101 0.000 1.091 45 F CA 1.258 59.212 58.000 -0.077 0.000 1.308 45 F CB -0.284 38.694 39.000 -0.035 0.000 1.030 45 F HN 0.091 nan 8.300 nan 0.000 0.487 46 D N 0.437 120.867 120.400 0.050 0.000 2.116 46 D HA -0.234 4.406 4.640 -0.000 0.000 0.193 46 D C 2.125 178.354 176.300 -0.118 0.000 0.998 46 D CA 1.375 55.357 54.000 -0.030 0.000 0.836 46 D CB -0.414 40.362 40.800 -0.040 0.000 0.951 46 D HN 0.252 nan 8.370 nan 0.000 0.449 47 K N 0.761 120.996 120.400 -0.276 0.000 2.057 47 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 47 K C 2.003 178.497 176.600 -0.177 0.000 1.049 47 K CA 1.679 57.792 56.287 -0.290 0.000 0.931 47 K CB -0.040 32.160 32.500 -0.499 0.000 0.714 47 K HN 0.110 nan 8.250 nan 0.000 0.440 48 S N -0.370 115.227 115.700 -0.171 0.000 2.481 48 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 48 S C 1.536 176.103 174.600 -0.056 0.000 0.996 48 S CA 1.127 59.250 58.200 -0.129 0.000 0.942 48 S CB -0.321 62.766 63.200 -0.189 0.000 0.768 48 S HN 0.503 nan 8.310 nan 0.000 0.520 49 T N -1.670 112.871 114.554 -0.023 0.000 3.085 49 T HA 0.290 4.639 4.350 -0.000 0.000 0.264 49 T C 1.253 175.963 174.700 0.017 0.000 1.019 49 T CA -0.132 61.976 62.100 0.013 0.000 0.910 49 T CB -0.512 68.382 68.868 0.044 0.000 1.059 49 T HN 0.450 nan 8.240 nan 0.000 0.542 50 N N 1.619 120.321 118.700 0.003 0.000 2.205 50 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 50 N C 1.605 177.196 175.510 0.135 0.000 1.015 50 N CA 1.687 54.766 53.050 0.049 0.000 0.862 50 N CB -0.266 38.232 38.487 0.017 0.000 0.986 50 N HN 0.540 nan 8.380 nan 0.000 0.429 51 I N 0.652 121.265 120.570 0.071 0.000 2.423 51 I HA -0.244 3.926 4.170 -0.000 0.000 0.254 51 I C 2.131 178.329 176.117 0.136 0.000 1.151 51 I CA 1.007 62.361 61.300 0.090 0.000 1.421 51 I CB -0.585 37.411 38.000 -0.008 0.000 1.079 51 I HN 0.106 nan 8.210 nan 0.000 0.431 52 L N 0.601 121.869 121.223 0.074 0.000 2.191 52 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 52 L C 1.925 178.803 176.870 0.013 0.000 1.103 52 L CA 1.079 55.941 54.840 0.036 0.000 0.769 52 L CB -0.848 41.233 42.059 0.037 0.000 0.908 52 L HN 0.251 nan 8.230 nan 0.000 0.438 53 D N -0.549 119.857 120.400 0.009 0.000 2.263 53 D HA -0.173 4.467 4.640 -0.000 0.000 0.208 53 D C 1.666 177.789 176.300 -0.296 0.000 0.971 53 D CA 1.337 55.252 54.000 -0.143 0.000 0.867 53 D CB -0.042 40.626 40.800 -0.221 0.000 0.929 53 D HN 0.401 nan 8.370 nan 0.000 0.492 54 Y N -0.350 119.908 120.300 -0.069 0.000 2.482 54 Y HA 0.246 4.796 4.550 -0.000 0.000 0.270 54 Y C 1.175 177.003 175.900 -0.121 0.000 1.152 54 Y CA 0.137 58.190 58.100 -0.079 0.000 1.292 54 Y CB 0.318 38.735 38.460 -0.073 0.000 1.070 54 Y HN -0.150 nan 8.280 nan 0.000 0.528 55 L N -0.476 120.708 121.223 -0.065 0.000 2.935 55 L HA 0.252 4.592 4.340 -0.000 0.000 0.243 55 L C 0.947 177.736 176.870 -0.134 0.000 1.313 55 L CA -0.033 54.653 54.840 -0.257 0.000 0.969 55 L CB 0.294 41.999 42.059 -0.589 0.000 1.320 55 L HN 0.010 nan 8.230 nan 0.000 0.511 56 S N -1.035 114.631 115.700 -0.056 0.000 2.436 56 S HA -0.011 4.458 4.470 -0.000 0.000 0.228 56 S C 1.073 175.697 174.600 0.040 0.000 1.014 56 S CA 0.845 59.039 58.200 -0.009 0.000 0.950 56 S CB 0.008 63.186 63.200 -0.036 0.000 0.784 56 S HN 0.688 nan 8.310 nan 0.000 0.504 57 T N -0.830 113.755 114.554 0.052 0.000 2.926 57 T HA 0.448 4.798 4.350 -0.000 0.000 0.289 57 T C 0.560 175.353 174.700 0.156 0.000 1.054 57 T CA -0.840 61.306 62.100 0.076 0.000 1.015 57 T CB 1.468 70.360 68.868 0.041 0.000 1.167 57 T HN -0.224 nan 8.240 nan 0.000 0.526 58 E N 0.546 120.820 120.200 0.125 0.000 2.058 58 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 58 E C 2.094 178.765 176.600 0.119 0.000 0.997 58 E CA 1.188 57.662 56.400 0.123 0.000 0.801 58 E CB -0.290 29.437 29.700 0.046 0.000 0.746 58 E HN 0.721 nan 8.360 nan 0.000 0.450 59 R N 0.848 121.392 120.500 0.074 0.000 2.103 59 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 59 R C 1.718 178.053 176.300 0.059 0.000 1.142 59 R CA 1.914 58.048 56.100 0.057 0.000 0.960 59 R CB -0.029 30.293 30.300 0.037 0.000 0.858 59 R HN 0.073 nan 8.270 nan 0.000 0.439 60 D N -0.593 119.836 120.400 0.049 0.000 2.117 60 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 60 D C 1.834 178.129 176.300 -0.008 0.000 0.987 60 D CA 1.507 55.512 54.000 0.008 0.000 0.829 60 D CB -0.441 40.337 40.800 -0.036 0.000 0.961 60 D HN 0.470 nan 8.370 nan 0.000 0.460 61 H N -0.047 119.038 119.070 0.026 0.000 2.319 61 H HA -0.072 4.483 4.556 -0.001 0.000 0.299 61 H C 2.263 177.605 175.328 0.024 0.000 1.092 61 H CA 1.250 57.310 56.048 0.021 0.000 1.302 61 H CB -0.095 29.673 29.762 0.011 0.000 1.373 61 H HN -0.053 nan 8.280 nan 0.000 0.497 62 V N 0.365 120.368 119.914 0.149 0.000 2.358 62 V HA -0.278 3.841 4.120 -0.000 0.000 0.246 62 V C 2.302 178.440 176.094 0.073 0.000 1.047 62 V CA 1.773 64.126 62.300 0.090 0.000 1.035 62 V CB -0.457 31.402 31.823 0.060 0.000 0.658 62 V HN 0.452 nan 8.190 nan 0.000 0.452 63 M N -1.181 118.458 119.600 0.064 0.000 2.132 63 M HA -0.194 4.285 4.480 -0.000 0.000 0.263 63 M C 2.293 178.634 176.300 0.068 0.000 1.065 63 M CA 1.961 57.294 55.300 0.057 0.000 1.122 63 M CB -0.426 32.200 32.600 0.044 0.000 1.365 63 M HN 0.396 nan 8.290 nan 0.000 0.411 64 M N 0.857 120.492 119.600 0.060 0.000 2.108 64 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 64 M C 2.144 178.519 176.300 0.124 0.000 1.066 64 M CA 2.196 57.537 55.300 0.069 0.000 1.107 64 M CB -0.564 32.048 32.600 0.020 0.000 1.356 64 M HN 0.195 nan 8.290 nan 0.000 0.406 65 A N -0.864 122.027 122.820 0.118 0.000 1.902 65 A HA -0.097 4.222 4.320 -0.000 0.000 0.217 65 A C 2.177 179.878 177.584 0.195 0.000 1.181 65 A CA 2.054 54.181 52.037 0.150 0.000 0.623 65 A CB -1.306 17.755 19.000 0.102 0.000 0.818 65 A HN 0.404 nan 8.150 nan 0.000 0.443 66 V N 0.018 120.014 119.914 0.136 0.000 2.261 66 V HA -0.305 3.814 4.120 -0.000 0.000 0.246 66 V C 2.650 178.849 176.094 0.176 0.000 1.047 66 V CA 2.394 64.774 62.300 0.135 0.000 1.015 66 V CB -0.873 30.997 31.823 0.078 0.000 0.642 66 V HN 0.543 nan 8.190 nan 0.000 0.446 67 R N -1.223 119.360 120.500 0.139 0.000 2.091 67 R HA -0.221 4.119 4.340 -0.000 0.000 0.238 67 R C 2.328 178.701 176.300 0.121 0.000 1.136 67 R CA 2.212 58.379 56.100 0.112 0.000 0.959 67 R CB -0.613 29.740 30.300 0.087 0.000 0.856 67 R HN 0.637 nan 8.270 nan 0.000 0.437 68 Y N 0.268 120.611 120.300 0.071 0.000 2.145 68 Y HA -0.337 4.211 4.550 -0.003 0.000 0.286 68 Y C 2.228 178.177 175.900 0.082 0.000 1.145 68 Y CA 1.677 59.814 58.100 0.062 0.000 1.148 68 Y CB -0.547 37.950 38.460 0.062 0.000 0.981 68 Y HN 0.092 nan 8.280 nan 0.000 0.507 69 Y N 0.267 120.614 120.300 0.078 0.000 2.081 69 Y HA -0.377 4.172 4.550 -0.001 0.000 0.280 69 Y C 2.350 178.200 175.900 -0.084 0.000 1.163 69 Y CA 2.430 60.532 58.100 0.002 0.000 1.135 69 Y CB -0.546 37.956 38.460 0.069 0.000 0.970 69 Y HN 0.183 nan 8.280 nan 0.000 0.498 70 M N -0.863 118.754 119.600 0.029 0.000 2.080 70 M HA -0.265 4.215 4.480 -0.000 0.000 0.260 70 M C 2.343 178.542 176.300 -0.167 0.000 1.068 70 M CA 2.104 57.370 55.300 -0.057 0.000 1.109 70 M CB -0.462 32.172 32.600 0.056 0.000 1.342 70 M HN 0.175 nan 8.290 nan 0.000 0.405 71 S N -0.042 115.557 115.700 -0.168 0.000 2.383 71 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 71 S C 1.887 176.327 174.600 -0.267 0.000 1.026 71 S CA 1.056 59.149 58.200 -0.179 0.000 0.981 71 S CB -0.207 62.907 63.200 -0.145 0.000 0.818 71 S HN 0.343 nan 8.310 nan 0.000 0.472 72 K N 0.830 120.960 120.400 -0.450 0.000 2.062 72 K HA -0.031 4.288 4.320 -0.000 0.000 0.205 72 K C 2.139 178.545 176.600 -0.323 0.000 1.051 72 K CA 0.816 56.831 56.287 -0.452 0.000 0.941 72 K CB -0.089 32.002 32.500 -0.682 0.000 0.719 72 K HN 0.256 nan 8.250 nan 0.000 0.440 73 Q N 0.506 120.065 119.800 -0.403 0.000 2.096 73 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 73 Q C 2.180 178.067 176.000 -0.189 0.000 0.982 73 Q CA 1.068 56.671 55.803 -0.333 0.000 0.850 73 Q CB -0.306 28.138 28.738 -0.490 0.000 0.901 73 Q HN 0.224 nan 8.270 nan 0.000 0.422 74 R N 0.780 121.181 120.500 -0.165 0.000 2.083 74 R HA -0.134 4.205 4.340 -0.000 0.000 0.237 74 R C 2.193 178.457 176.300 -0.060 0.000 1.137 74 R CA 1.047 57.094 56.100 -0.089 0.000 0.951 74 R CB -0.584 29.675 30.300 -0.069 0.000 0.851 74 R HN 0.217 nan 8.270 nan 0.000 0.434 75 L N 1.493 122.671 121.223 -0.075 0.000 2.056 75 L HA -0.123 4.216 4.340 -0.000 0.000 0.207 75 L C 1.725 178.591 176.870 -0.007 0.000 1.078 75 L CA 1.853 56.673 54.840 -0.033 0.000 0.749 75 L CB -0.758 41.270 42.059 -0.052 0.000 0.901 75 L HN 0.100 nan 8.230 nan 0.000 0.433 76 D N -0.712 119.660 120.400 -0.045 0.000 2.117 76 D HA -0.223 4.417 4.640 -0.000 0.000 0.197 76 D C 1.840 178.160 176.300 0.034 0.000 0.987 76 D CA 1.485 55.478 54.000 -0.011 0.000 0.829 76 D CB -0.126 40.643 40.800 -0.051 0.000 0.961 76 D HN 0.412 nan 8.370 nan 0.000 0.460 77 D N -0.545 119.853 120.400 -0.004 0.000 2.144 77 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 77 D C 1.981 178.293 176.300 0.020 0.000 0.984 77 D CA 0.432 54.434 54.000 0.004 0.000 0.834 77 D CB -0.004 40.784 40.800 -0.020 0.000 0.955 77 D HN 0.015 nan 8.370 nan 0.000 0.465 78 L N -0.348 120.892 121.223 0.028 0.000 2.017 78 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 78 L C 1.996 178.891 176.870 0.040 0.000 1.073 78 L CA 1.695 56.552 54.840 0.028 0.000 0.745 78 L CB -1.175 40.906 42.059 0.037 0.000 0.894 78 L HN 0.199 nan 8.230 nan 0.000 0.432 79 Y N 0.520 120.804 120.300 -0.027 0.000 2.165 79 Y HA -0.245 4.306 4.550 0.001 0.000 0.286 79 Y C 2.631 178.516 175.900 -0.026 0.000 1.155 79 Y CA 1.855 59.940 58.100 -0.025 0.000 1.164 79 Y CB -0.166 38.279 38.460 -0.026 0.000 0.978 79 Y HN 0.155 nan 8.280 nan 0.000 0.513 80 R N 0.215 120.758 120.500 0.073 0.000 2.249 80 R HA -0.189 4.150 4.340 -0.000 0.000 0.230 80 R C 1.755 178.007 176.300 -0.079 0.000 1.121 80 R CA 1.582 57.681 56.100 -0.001 0.000 0.997 80 R CB -0.272 30.050 30.300 0.037 0.000 0.867 80 R HN 0.670 nan 8.270 nan 0.000 0.465 81 Q N -0.185 119.561 119.800 -0.091 0.000 2.282 81 Q HA 0.165 4.505 4.340 -0.000 0.000 0.206 81 Q C 0.063 175.983 176.000 -0.133 0.000 0.878 81 Q CA -0.043 55.706 55.803 -0.089 0.000 0.944 81 Q CB 0.383 29.091 28.738 -0.051 0.000 1.100 81 Q HN 0.214 nan 8.270 nan 0.000 0.509 82 L N 3.937 125.026 121.223 -0.224 0.000 2.305 82 L HA 0.408 4.748 4.340 -0.000 0.000 0.281 82 L C -1.974 174.742 176.870 -0.258 0.000 1.085 82 L CA -2.107 52.583 54.840 -0.249 0.000 0.813 82 L CB 0.565 42.419 42.059 -0.341 0.000 1.157 82 L HN 0.050 nan 8.230 nan 0.000 0.436 83 P HA 0.104 nan 4.420 nan 0.000 0.277 83 P C 0.524 177.706 177.300 -0.196 0.000 1.271 83 P CA -0.454 62.546 63.100 -0.167 0.000 0.795 83 P CB 0.713 32.334 31.700 -0.130 0.000 1.101 84 T N -2.615 111.841 114.554 -0.162 0.000 2.881 84 T HA -0.168 4.182 4.350 -0.000 0.000 0.270 84 T C 1.776 176.348 174.700 -0.213 0.000 1.068 84 T CA 1.188 63.194 62.100 -0.157 0.000 1.131 84 T CB -0.516 68.289 68.868 -0.105 0.000 0.871 84 T HN 0.421 nan 8.240 nan 0.000 0.479 85 K N 1.336 121.580 120.400 -0.260 0.000 1.991 85 K HA -0.170 4.150 4.320 -0.000 0.000 0.212 85 K C 2.314 178.501 176.600 -0.688 0.000 1.049 85 K CA 2.089 58.107 56.287 -0.448 0.000 0.932 85 K CB -0.694 31.581 32.500 -0.375 0.000 0.717 85 K HN 0.424 nan 8.250 nan 0.000 0.441 86 T N 0.740 115.027 114.554 -0.444 0.000 2.788 86 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 86 T C 1.863 176.462 174.700 -0.170 0.000 1.044 86 T CA 1.335 63.254 62.100 -0.302 0.000 1.139 86 T CB -0.236 68.541 68.868 -0.152 0.000 0.867 86 T HN 0.320 nan 8.240 nan 0.000 0.454 87 R N 1.437 121.830 120.500 -0.178 0.000 2.096 87 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 87 R C 3.018 179.325 176.300 0.011 0.000 1.127 87 R CA 1.642 57.707 56.100 -0.058 0.000 0.968 87 R CB -0.440 29.795 30.300 -0.108 0.000 0.861 87 R HN 0.550 nan 8.270 nan 0.000 0.440 88 S N -0.078 115.582 115.700 -0.067 0.000 2.406 88 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 88 S C 1.938 176.641 174.600 0.172 0.000 1.020 88 S CA 0.663 58.873 58.200 0.016 0.000 0.965 88 S CB -0.501 62.680 63.200 -0.032 0.000 0.798 88 S HN 0.436 nan 8.310 nan 0.000 0.488 89 Y N 1.258 121.567 120.300 0.015 0.000 2.200 89 Y HA 0.008 4.557 4.550 -0.000 0.000 0.290 89 Y C 2.477 178.405 175.900 0.047 0.000 1.137 89 Y CA 0.726 58.835 58.100 0.015 0.000 1.163 89 Y CB -0.364 38.094 38.460 -0.002 0.000 0.988 89 Y HN 0.253 nan 8.280 nan 0.000 0.518 90 I N 0.241 120.942 120.570 0.218 0.000 2.226 90 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 90 I C 1.808 178.002 176.117 0.130 0.000 1.100 90 I CA 1.241 62.641 61.300 0.166 0.000 1.374 90 I CB -0.391 37.721 38.000 0.187 0.000 1.057 90 I HN 0.221 nan 8.210 nan 0.000 0.413 91 D N 1.030 121.501 120.400 0.119 0.000 2.104 91 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 91 D C 2.235 178.574 176.300 0.064 0.000 0.994 91 D CA 1.461 55.505 54.000 0.074 0.000 0.830 91 D CB -0.298 40.538 40.800 0.060 0.000 0.959 91 D HN 0.323 nan 8.370 nan 0.000 0.452 92 I N 0.806 121.443 120.570 0.112 0.000 2.151 92 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 92 I C 2.420 178.647 176.117 0.184 0.000 1.080 92 I CA 0.886 62.272 61.300 0.143 0.000 1.339 92 I CB -0.177 37.926 38.000 0.172 0.000 1.039 92 I HN -0.019 nan 8.210 nan 0.000 0.409 93 I N 0.551 121.224 120.570 0.172 0.000 2.163 93 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 93 I C 2.235 178.418 176.117 0.110 0.000 1.085 93 I CA 1.319 62.725 61.300 0.177 0.000 1.347 93 I CB -0.664 37.434 38.000 0.163 0.000 1.044 93 I HN 0.315 nan 8.210 nan 0.000 0.408 94 N N 1.218 119.953 118.700 0.058 0.000 2.069 94 N HA -0.163 4.576 4.740 -0.000 0.000 0.191 94 N C 1.929 177.416 175.510 -0.037 0.000 1.031 94 N CA 1.498 54.554 53.050 0.010 0.000 0.852 94 N CB -0.434 38.051 38.487 -0.005 0.000 1.018 94 N HN 0.343 nan 8.380 nan 0.000 0.423 95 I N -0.024 120.485 120.570 -0.102 0.000 2.151 95 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 95 I C 1.769 177.671 176.117 -0.357 0.000 1.080 95 I CA 1.479 62.605 61.300 -0.290 0.000 1.339 95 I CB -0.272 37.441 38.000 -0.478 0.000 1.039 95 I HN 0.141 nan 8.210 nan 0.000 0.409 96 Y N -1.031 119.279 120.300 0.017 0.000 2.269 96 Y HA -0.123 4.429 4.550 0.002 0.000 0.294 96 Y C 2.711 178.618 175.900 0.012 0.000 1.120 96 Y CA 0.826 58.932 58.100 0.011 0.000 1.159 96 Y CB -0.642 37.825 38.460 0.010 0.000 1.024 96 Y HN 0.195 nan 8.280 nan 0.000 0.532 97 C N 0.140 119.526 119.300 0.143 0.000 2.446 97 C HA -0.144 4.316 4.460 -0.000 0.000 0.277 97 C C 2.162 177.178 174.990 0.043 0.000 1.275 97 C CA 0.961 60.029 59.018 0.084 0.000 1.727 97 C CB -0.746 27.034 27.740 0.066 0.000 2.010 97 C HN 0.535 nan 8.230 nan 0.000 0.486 98 D N 0.871 121.281 120.400 0.017 0.000 2.144 98 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 98 D C 2.058 178.355 176.300 -0.004 0.000 0.984 98 D CA 1.163 55.161 54.000 -0.004 0.000 0.834 98 D CB -0.426 40.360 40.800 -0.023 0.000 0.955 98 D HN 0.539 nan 8.370 nan 0.000 0.465 99 K N 0.713 121.108 120.400 -0.009 0.000 2.002 99 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 99 K C 1.931 178.544 176.600 0.021 0.000 1.048 99 K CA 1.104 57.390 56.287 -0.002 0.000 0.930 99 K CB -0.169 32.326 32.500 -0.008 0.000 0.714 99 K HN -0.077 nan 8.250 nan 0.000 0.438 100 V N 0.860 120.799 119.914 0.043 0.000 2.343 100 V HA -0.228 3.891 4.120 -0.000 0.000 0.247 100 V C 2.247 178.358 176.094 0.029 0.000 1.051 100 V CA 2.141 64.466 62.300 0.041 0.000 1.036 100 V CB -0.414 31.441 31.823 0.052 0.000 0.654 100 V HN 0.370 nan 8.190 nan 0.000 0.451 101 S N 0.379 116.094 115.700 0.026 0.000 2.402 101 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 101 S C 1.849 176.456 174.600 0.011 0.000 1.021 101 S CA 1.248 59.460 58.200 0.019 0.000 0.974 101 S CB -0.347 62.862 63.200 0.016 0.000 0.800 101 S HN 0.626 nan 8.310 nan 0.000 0.484 102 N N 1.694 120.398 118.700 0.007 0.000 2.207 102 N HA -0.026 4.713 4.740 -0.000 0.000 0.182 102 N C 1.030 176.543 175.510 0.006 0.000 1.020 102 N CA 0.994 54.045 53.050 0.003 0.000 0.858 102 N CB -0.533 37.952 38.487 -0.003 0.000 0.991 102 N HN 0.276 nan 8.380 nan 0.000 0.427 103 D N -0.743 119.663 120.400 0.009 0.000 2.218 103 D HA -0.073 4.566 4.640 -0.000 0.000 0.204 103 D C 0.901 177.209 176.300 0.013 0.000 0.976 103 D CA 1.107 55.114 54.000 0.011 0.000 0.853 103 D CB -0.114 40.696 40.800 0.015 0.000 0.939 103 D HN 0.410 nan 8.370 nan 0.000 0.481 115 A N 0.694 123.193 122.820 -0.536 0.000 1.968 115 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 115 A C 1.899 179.052 177.584 -0.718 0.000 1.169 115 A CA 1.873 53.200 52.037 -1.183 0.000 0.638 115 A CB -0.445 17.990 19.000 -0.941 0.000 0.812 115 A HN 0.533 nan 8.150 nan 0.000 0.446 116 S N -1.068 114.417 115.700 -0.358 0.000 2.650 116 S HA 0.105 4.574 4.470 -0.000 0.000 0.219 116 S C 0.778 175.330 174.600 -0.081 0.000 0.960 116 S CA 0.519 58.599 58.200 -0.200 0.000 0.925 116 S CB -0.748 62.378 63.200 -0.123 0.000 0.775 116 S HN 0.404 nan 8.310 nan 0.000 0.525 117 T N 1.446 115.941 114.554 -0.099 0.000 2.816 117 T HA 0.245 4.595 4.350 -0.000 0.000 0.282 117 T C 1.128 175.853 174.700 0.042 0.000 0.993 117 T CA -0.497 61.602 62.100 -0.001 0.000 0.994 117 T CB 0.558 69.436 68.868 0.017 0.000 1.025 117 T HN 0.019 nan 8.240 nan 0.000 0.529 118 K N 1.027 121.467 120.400 0.066 0.000 2.296 118 K HA 0.045 4.365 4.320 -0.000 0.000 0.200 118 K C 1.386 178.034 176.600 0.080 0.000 1.048 118 K CA 0.599 56.931 56.287 0.075 0.000 0.966 118 K CB 0.056 32.592 32.500 0.061 0.000 0.754 118 K HN 0.609 nan 8.250 nan 0.000 0.466 119 S N 0.654 116.408 115.700 0.091 0.000 2.457 119 S HA 0.202 4.672 4.470 -0.000 0.000 0.237 119 S C -0.271 174.406 174.600 0.128 0.000 1.213 119 S CA -0.850 57.403 58.200 0.088 0.000 1.218 119 S CB -0.662 62.578 63.200 0.067 0.000 0.922 119 S HN 0.082 nan 8.310 nan 0.000 0.488 120 F N 3.160 123.077 119.950 -0.054 0.000 2.472 120 F HA 0.399 4.926 4.527 -0.000 0.000 0.364 120 F C 0.129 175.846 175.800 -0.139 0.000 1.090 120 F CA -0.493 57.458 58.000 -0.082 0.000 1.188 120 F CB 0.620 39.563 39.000 -0.095 0.000 1.105 120 F HN 0.114 nan 8.300 nan 0.000 0.536 121 T N 7.262 121.561 114.554 -0.425 0.000 3.281 121 T HA 0.191 4.541 4.350 -0.000 0.000 0.359 121 T C 1.508 175.776 174.700 -0.719 0.000 1.459 121 T CA -0.385 61.411 62.100 -0.506 0.000 1.114 121 T CB 0.216 68.999 68.868 -0.142 0.000 1.162 121 T HN 0.493 nan 8.240 nan 0.000 0.665 122 V N 1.831 121.104 119.914 -1.068 0.000 2.469 122 V HA -0.216 3.904 4.120 -0.000 0.000 0.251 122 V C 1.775 177.665 176.094 -0.339 0.000 1.064 122 V CA 1.718 63.566 62.300 -0.753 0.000 1.066 122 V CB -0.911 30.486 31.823 -0.709 0.000 0.667 122 V HN 0.876 nan 8.190 nan 0.000 0.461 123 Y N 0.459 120.643 120.300 -0.193 0.000 2.128 123 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 123 Y C 2.666 178.527 175.900 -0.064 0.000 1.154 123 Y CA 1.336 59.374 58.100 -0.103 0.000 1.149 123 Y CB -0.358 38.051 38.460 -0.086 0.000 0.976 123 Y HN 0.287 nan 8.280 nan 0.000 0.505 124 D N 0.219 120.677 120.400 0.097 0.000 2.149 124 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 124 D C 2.137 178.472 176.300 0.057 0.000 0.972 124 D CA 1.073 55.113 54.000 0.067 0.000 0.835 124 D CB -0.307 40.527 40.800 0.056 0.000 0.966 124 D HN 0.362 nan 8.370 nan 0.000 0.476 125 I N 1.544 122.139 120.570 0.041 0.000 2.163 125 I HA -0.279 3.890 4.170 -0.000 0.000 0.243 125 I C 2.395 178.570 176.117 0.096 0.000 1.085 125 I CA 0.892 62.250 61.300 0.097 0.000 1.347 125 I CB -0.308 37.765 38.000 0.121 0.000 1.044 125 I HN 0.034 nan 8.210 nan 0.000 0.408 126 N N 1.262 120.001 118.700 0.065 0.000 2.061 126 N HA -0.251 4.489 4.740 -0.000 0.000 0.193 126 N C 1.559 177.107 175.510 0.065 0.000 1.030 126 N CA 1.939 55.032 53.050 0.073 0.000 0.856 126 N CB -0.163 38.370 38.487 0.077 0.000 1.023 126 N HN 0.343 nan 8.380 nan 0.000 0.424 127 N N 0.981 119.717 118.700 0.060 0.000 2.270 127 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 127 N C 1.440 176.972 175.510 0.037 0.000 1.016 127 N CA 0.771 53.847 53.050 0.044 0.000 0.870 127 N CB -0.266 38.243 38.487 0.038 0.000 0.979 127 N HN 0.487 nan 8.380 nan 0.000 0.431 128 E N 0.254 120.480 120.200 0.043 0.000 2.072 128 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 128 E C 1.911 178.524 176.600 0.023 0.000 0.985 128 E CA 0.708 57.127 56.400 0.031 0.000 0.801 128 E CB 0.067 29.790 29.700 0.038 0.000 0.750 128 E HN 0.029 nan 8.360 nan 0.000 0.452 129 V N 2.112 122.051 119.914 0.041 0.000 2.261 129 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 129 V C 2.286 178.391 176.094 0.020 0.000 1.047 129 V CA 1.902 64.221 62.300 0.032 0.000 1.015 129 V CB -0.667 31.195 31.823 0.064 0.000 0.642 129 V HN 0.411 nan 8.190 nan 0.000 0.446 130 N N -0.198 118.519 118.700 0.029 0.000 2.094 130 N HA -0.216 4.524 4.740 -0.000 0.000 0.191 130 N C 1.749 177.269 175.510 0.017 0.000 1.023 130 N CA 2.191 55.256 53.050 0.024 0.000 0.857 130 N CB -0.025 38.480 38.487 0.030 0.000 1.013 130 N HN 0.512 nan 8.380 nan 0.000 0.426 131 T N 1.384 115.946 114.554 0.014 0.000 2.777 131 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 131 T C 2.038 176.739 174.700 0.003 0.000 1.040 131 T CA 0.849 62.954 62.100 0.008 0.000 1.141 131 T CB -0.085 68.788 68.868 0.007 0.000 0.868 131 T HN 0.228 nan 8.240 nan 0.000 0.444 132 I N 1.308 121.876 120.570 -0.004 0.000 2.264 132 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 132 I C 2.436 178.550 176.117 -0.005 0.000 1.111 132 I CA 1.082 62.374 61.300 -0.012 0.000 1.382 132 I CB -0.353 37.629 38.000 -0.029 0.000 1.060 132 I HN 0.255 nan 8.210 nan 0.000 0.418 133 M N -0.540 119.061 119.600 0.001 0.000 2.254 133 M HA -0.119 4.361 4.480 -0.000 0.000 0.265 133 M C 2.408 178.720 176.300 0.021 0.000 1.066 133 M CA 1.570 56.876 55.300 0.011 0.000 1.123 133 M CB -0.918 31.689 32.600 0.012 0.000 1.388 133 M HN 0.238 nan 8.290 nan 0.000 0.425 134 L N 0.976 122.209 121.223 0.017 0.000 2.131 134 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 134 L C 1.983 178.862 176.870 0.014 0.000 1.092 134 L CA 1.562 56.412 54.840 0.017 0.000 0.759 134 L CB -0.402 41.665 42.059 0.014 0.000 0.903 134 L HN 0.249 nan 8.230 nan 0.000 0.435 135 D N -1.541 118.865 120.400 0.010 0.000 2.197 135 D HA -0.042 4.597 4.640 -0.000 0.000 0.212 135 D C 0.794 177.101 176.300 0.012 0.000 0.963 135 D CA 0.588 54.593 54.000 0.008 0.000 0.864 135 D CB -0.139 40.663 40.800 0.002 0.000 1.009 135 D HN 0.124 nan 8.370 nan 0.000 0.479 136 N N 1.389 120.096 118.700 0.012 0.000 2.426 136 N HA 0.026 4.766 4.740 -0.000 0.000 0.257 136 N C -0.003 175.531 175.510 0.041 0.000 1.002 136 N CA -0.153 52.907 53.050 0.017 0.000 0.942 136 N CB 0.876 39.364 38.487 0.002 0.000 1.112 136 N HN -0.283 nan 8.380 nan 0.000 0.499 137 K N 1.531 121.967 120.400 0.061 0.000 2.446 137 K HA 0.261 4.581 4.320 -0.000 0.000 0.203 137 K C 0.751 177.470 176.600 0.197 0.000 1.027 137 K CA -0.302 56.052 56.287 0.112 0.000 1.166 137 K CB -0.051 32.499 32.500 0.083 0.000 0.869 137 K HN 0.578 nan 8.250 nan 0.000 0.504 138 G N 0.826 109.691 108.800 0.108 0.000 2.539 138 G HA2 0.178 4.138 3.960 -0.000 0.000 0.258 138 G HA3 0.178 4.138 3.960 -0.000 0.000 0.258 138 G C 0.846 175.700 174.900 -0.077 0.000 1.202 138 G CA -0.571 44.556 45.100 0.046 0.000 0.851 138 G HN 0.165 nan 8.290 nan 0.000 0.556 139 L N 2.296 123.228 121.223 -0.484 0.000 2.093 139 L HA 0.088 4.428 4.340 -0.000 0.000 0.208 139 L C 2.696 179.410 176.870 -0.260 0.000 1.085 139 L CA 2.683 57.141 54.840 -0.637 0.000 0.755 139 L CB -0.884 40.544 42.059 -1.051 0.000 0.904 139 L HN 0.611 nan 8.230 nan 0.000 0.435 140 G N -0.964 107.705 108.800 -0.220 0.000 2.476 140 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 140 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 140 G C 1.686 176.534 174.900 -0.086 0.000 1.164 140 G CA 1.114 46.132 45.100 -0.137 0.000 0.768 140 G HN 0.346 nan 8.290 nan 0.000 0.560 141 V N 0.436 120.306 119.914 -0.074 0.000 2.490 141 V HA -0.101 4.018 4.120 -0.000 0.000 0.250 141 V C 2.961 179.009 176.094 -0.076 0.000 1.061 141 V CA 2.278 64.540 62.300 -0.062 0.000 1.064 141 V CB -0.351 31.444 31.823 -0.047 0.000 0.670 141 V HN 0.391 nan 8.190 nan 0.000 0.461 142 R N -0.585 119.862 120.500 -0.090 0.000 2.066 142 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 142 R C 2.221 178.394 176.300 -0.212 0.000 1.131 142 R CA 1.761 57.742 56.100 -0.197 0.000 0.955 142 R CB -0.396 29.782 30.300 -0.203 0.000 0.851 142 R HN 0.441 nan 8.270 nan 0.000 0.432 143 L N 0.040 121.212 121.223 -0.085 0.000 2.083 143 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 143 L C 2.642 179.505 176.870 -0.012 0.000 1.083 143 L CA 1.168 55.998 54.840 -0.018 0.000 0.752 143 L CB -0.610 41.468 42.059 0.032 0.000 0.899 143 L HN 0.261 nan 8.230 nan 0.000 0.433 144 A N -0.073 122.735 122.820 -0.021 0.000 1.883 144 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 144 A C 2.388 179.996 177.584 0.040 0.000 1.186 144 A CA 2.476 54.514 52.037 0.003 0.000 0.624 144 A CB -1.016 17.967 19.000 -0.029 0.000 0.822 144 A HN 0.405 nan 8.150 nan 0.000 0.444 145 T N 0.509 115.065 114.554 0.003 0.000 2.684 145 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 145 T C 1.789 176.537 174.700 0.080 0.000 1.036 145 T CA 1.615 63.755 62.100 0.067 0.000 1.148 145 T CB -0.513 68.352 68.868 -0.005 0.000 0.863 145 T HN 0.443 nan 8.240 nan 0.000 0.436 146 I N 1.256 121.812 120.570 -0.023 0.000 2.118 146 I HA -0.226 3.944 4.170 -0.000 0.000 0.241 146 I C 2.743 178.870 176.117 0.016 0.000 1.070 146 I CA 1.232 62.512 61.300 -0.033 0.000 1.327 146 I CB -0.467 37.497 38.000 -0.060 0.000 1.034 146 I HN 0.180 nan 8.210 nan 0.000 0.405 147 S N 0.466 116.197 115.700 0.051 0.000 2.368 147 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 147 S C 1.850 176.522 174.600 0.119 0.000 1.030 147 S CA 1.290 59.530 58.200 0.067 0.000 0.999 147 S CB -0.493 62.752 63.200 0.074 0.000 0.844 147 S HN 0.401 nan 8.310 nan 0.000 0.459 148 F N 2.815 122.770 119.950 0.008 0.000 2.069 148 F HA -0.132 4.395 4.527 -0.001 0.000 0.298 148 F C 1.855 177.692 175.800 0.061 0.000 1.113 148 F CA 1.215 59.233 58.000 0.029 0.000 1.214 148 F CB -0.403 38.611 39.000 0.024 0.000 0.978 148 F HN 0.078 nan 8.300 nan 0.000 0.474 149 I N 0.174 120.732 120.570 -0.020 0.000 2.315 149 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 149 I C 2.308 178.462 176.117 0.062 0.000 1.117 149 I CA 1.618 62.888 61.300 -0.050 0.000 1.404 149 I CB -2.014 36.044 38.000 0.097 0.000 1.071 149 I HN 0.188 nan 8.210 nan 0.000 0.419 150 T N 0.521 115.082 114.554 0.013 0.000 2.684 150 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 150 T C 1.839 176.566 174.700 0.044 0.000 1.036 150 T CA 1.846 63.947 62.100 0.001 0.000 1.148 150 T CB -0.193 68.631 68.868 -0.072 0.000 0.863 150 T HN 0.234 nan 8.240 nan 0.000 0.436 151 E N 1.108 121.299 120.200 -0.015 0.000 2.077 151 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 151 E C 2.055 178.599 176.600 -0.094 0.000 0.989 151 E CA 0.961 57.336 56.400 -0.041 0.000 0.800 151 E CB -0.610 29.073 29.700 -0.027 0.000 0.746 151 E HN 0.474 nan 8.360 nan 0.000 0.452 152 L N -0.547 120.570 121.223 -0.176 0.000 2.079 152 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 152 L C 2.456 179.269 176.870 -0.094 0.000 1.081 152 L CA 1.281 56.008 54.840 -0.187 0.000 0.752 152 L CB -0.869 41.081 42.059 -0.182 0.000 0.896 152 L HN 0.323 nan 8.230 nan 0.000 0.433 153 G N -0.127 108.713 108.800 0.066 0.000 2.418 153 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 153 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 153 G C 1.725 176.643 174.900 0.030 0.000 1.158 153 G CA 0.377 45.532 45.100 0.091 0.000 0.771 153 G HN 0.297 nan 8.290 nan 0.000 0.545 154 R N -0.106 120.417 120.500 0.038 0.000 2.105 154 R HA -0.012 4.328 4.340 -0.000 0.000 0.239 154 R C 2.659 178.909 176.300 -0.083 0.000 1.135 154 R CA 1.223 57.315 56.100 -0.014 0.000 0.967 154 R CB -0.209 30.082 30.300 -0.016 0.000 0.861 154 R HN 0.257 nan 8.270 nan 0.000 0.442 155 R N -0.587 119.838 120.500 -0.123 0.000 2.240 155 R HA 0.067 4.407 4.340 -0.000 0.000 0.203 155 R C 0.581 176.742 176.300 -0.232 0.000 1.011 155 R CA 0.089 56.085 56.100 -0.173 0.000 1.007 155 R CB 0.162 30.350 30.300 -0.186 0.000 0.911 155 R HN 0.084 nan 8.270 nan 0.000 0.468 156 C N 1.802 120.958 119.300 -0.241 0.000 2.464 156 C HA 0.215 4.675 4.460 -0.000 0.000 0.370 156 C C 1.330 176.166 174.990 -0.257 0.000 1.267 156 C CA -0.523 58.336 59.018 -0.265 0.000 1.781 156 C CB -0.112 27.494 27.740 -0.222 0.000 2.431 156 C HN 0.444 nan 8.230 nan 0.000 0.556 157 M N 4.767 124.163 119.600 -0.339 0.000 2.505 157 M HA 0.145 4.625 4.480 -0.000 0.000 0.230 157 M C 0.325 176.396 176.300 -0.382 0.000 1.153 157 M CA 0.377 55.377 55.300 -0.499 0.000 0.997 157 M CB -1.289 30.657 32.600 -1.090 0.000 1.606 157 M HN 0.716 nan 8.290 nan 0.000 0.481 158 N N 2.270 120.838 118.700 -0.221 0.000 2.479 158 N HA 0.260 5.000 4.740 -0.000 0.000 0.261 158 N C -2.048 173.392 175.510 -0.117 0.000 0.979 158 N CA -1.878 51.095 53.050 -0.128 0.000 0.930 158 N CB 2.183 40.630 38.487 -0.066 0.000 1.172 158 N HN -0.104 nan 8.380 nan 0.000 0.499 159 P HA -0.101 nan 4.420 nan 0.000 0.217 159 P C 1.251 178.496 177.300 -0.092 0.000 1.151 159 P CA 0.715 63.761 63.100 -0.090 0.000 0.828 159 P CB 0.580 32.251 31.700 -0.049 0.000 0.788 160 V N 1.349 121.224 119.914 -0.064 0.000 2.343 160 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 160 V C 2.896 178.943 176.094 -0.080 0.000 1.051 160 V CA 2.090 64.358 62.300 -0.054 0.000 1.036 160 V CB -1.260 30.546 31.823 -0.028 0.000 0.654 160 V HN 0.150 nan 8.190 nan 0.000 0.451 161 K N -0.151 120.199 120.400 -0.084 0.000 2.057 161 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 161 K C 2.206 178.706 176.600 -0.168 0.000 1.049 161 K CA 1.919 58.147 56.287 -0.098 0.000 0.931 161 K CB -0.288 32.184 32.500 -0.047 0.000 0.714 161 K HN 0.493 nan 8.250 nan 0.000 0.440 162 T N 1.494 115.910 114.554 -0.232 0.000 2.708 162 T HA -0.161 4.188 4.350 -0.000 0.000 0.266 162 T C 1.776 176.075 174.700 -0.668 0.000 1.037 162 T CA 1.632 63.448 62.100 -0.472 0.000 1.146 162 T CB -0.208 68.385 68.868 -0.459 0.000 0.865 162 T HN 0.465 nan 8.240 nan 0.000 0.435 163 I N -0.028 120.327 120.570 -0.359 0.000 2.876 163 I HA 0.098 4.268 4.170 -0.000 0.000 0.264 163 I C 1.998 178.072 176.117 -0.072 0.000 1.204 163 I CA 1.261 62.439 61.300 -0.203 0.000 1.485 163 I CB -0.181 37.793 38.000 -0.042 0.000 1.103 163 I HN -0.023 nan 8.210 nan 0.000 0.446 164 K N 0.519 120.865 120.400 -0.089 0.000 2.026 164 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 164 K C 2.179 178.759 176.600 -0.034 0.000 1.048 164 K CA 2.218 58.481 56.287 -0.039 0.000 0.929 164 K CB -0.397 32.073 32.500 -0.050 0.000 0.713 164 K HN 0.459 nan 8.250 nan 0.000 0.439 165 M N 0.377 119.907 119.600 -0.117 0.000 2.073 165 M HA -0.228 4.251 4.480 -0.000 0.000 0.258 165 M C 1.715 178.087 176.300 0.119 0.000 1.070 165 M CA 1.857 57.114 55.300 -0.071 0.000 1.103 165 M CB -0.113 32.401 32.600 -0.142 0.000 1.321 165 M HN -0.014 nan 8.290 nan 0.000 0.405 166 F N 0.380 120.341 119.950 0.018 0.000 2.134 166 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 166 F C 2.603 178.437 175.800 0.057 0.000 1.097 166 F CA 1.754 59.772 58.000 0.030 0.000 1.264 166 F CB -1.813 37.202 39.000 0.026 0.000 1.001 166 F HN 0.216 nan 8.300 nan 0.000 0.479 167 T N 1.020 115.731 114.554 0.261 0.000 2.674 167 T HA -0.179 4.171 4.350 -0.000 0.000 0.265 167 T C 2.072 176.928 174.700 0.260 0.000 1.039 167 T CA 1.397 63.633 62.100 0.227 0.000 1.150 167 T CB -0.768 68.197 68.868 0.161 0.000 0.864 167 T HN 0.138 nan 8.240 nan 0.000 0.427 168 L N 1.190 122.512 121.223 0.164 0.000 1.970 168 L HA -0.026 4.314 4.340 -0.000 0.000 0.212 168 L C 2.123 179.097 176.870 0.172 0.000 1.071 168 L CA 1.725 56.645 54.840 0.133 0.000 0.751 168 L CB -0.982 41.127 42.059 0.083 0.000 0.889 168 L HN 0.164 nan 8.230 nan 0.000 0.432 169 L N -0.093 121.221 121.223 0.151 0.000 2.191 169 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 169 L C 2.763 179.693 176.870 0.100 0.000 1.103 169 L CA 1.823 56.737 54.840 0.123 0.000 0.769 169 L CB -1.559 40.576 42.059 0.128 0.000 0.908 169 L HN 0.669 nan 8.230 nan 0.000 0.438 170 S N -1.843 113.930 115.700 0.122 0.000 2.402 170 S HA -0.202 4.268 4.470 -0.000 0.000 0.229 170 S C 1.843 176.449 174.600 0.011 0.000 1.021 170 S CA 0.799 59.027 58.200 0.046 0.000 0.974 170 S CB -0.482 62.744 63.200 0.042 0.000 0.800 170 S HN 0.460 nan 8.310 nan 0.000 0.484 171 H N 1.695 120.795 119.070 0.050 0.000 2.321 171 H HA 0.017 4.573 4.556 -0.000 0.000 0.300 171 H C 2.479 177.828 175.328 0.035 0.000 1.087 171 H CA 2.239 58.315 56.048 0.048 0.000 1.319 171 H CB -0.793 28.996 29.762 0.046 0.000 1.379 171 H HN 0.436 nan 8.280 nan 0.000 0.501 172 T N 0.254 114.897 114.554 0.149 0.000 2.777 172 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 172 T C 2.144 176.854 174.700 0.018 0.000 1.040 172 T CA 1.369 63.517 62.100 0.080 0.000 1.141 172 T CB -0.217 68.695 68.868 0.072 0.000 0.868 172 T HN 0.221 nan 8.240 nan 0.000 0.444 173 I N 0.762 121.310 120.570 -0.037 0.000 2.315 173 I HA -0.079 4.091 4.170 -0.000 0.000 0.248 173 I C 1.004 177.015 176.117 -0.177 0.000 1.117 173 I CA 0.533 61.724 61.300 -0.181 0.000 1.404 173 I CB -0.239 37.579 38.000 -0.303 0.000 1.071 173 I HN 0.185 nan 8.210 nan 0.000 0.419 174 C N 2.877 122.164 119.300 -0.022 0.000 3.247 174 C HA 0.088 4.548 4.460 -0.000 0.000 0.573 174 C C 0.638 175.711 174.990 0.139 0.000 1.106 174 C CA -1.272 57.850 59.018 0.173 0.000 1.209 174 C CB -2.707 25.128 27.740 0.158 0.000 1.460 174 C HN 0.411 nan 8.230 nan 0.000 0.634 175 D N -0.187 120.296 120.400 0.138 0.000 2.414 175 D HA 0.045 4.685 4.640 -0.000 0.000 0.251 175 D C 0.738 177.105 176.300 0.112 0.000 1.252 175 D CA -0.392 53.672 54.000 0.106 0.000 0.999 175 D CB 0.581 41.430 40.800 0.081 0.000 1.093 175 D HN 0.081 nan 8.370 nan 0.000 0.515 176 D N -0.720 119.716 120.400 0.060 0.000 2.178 176 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 176 D C 1.850 178.151 176.300 0.003 0.000 0.980 176 D CA 0.847 54.859 54.000 0.021 0.000 0.842 176 D CB -0.576 40.224 40.800 0.001 0.000 0.948 176 D HN 0.521 nan 8.370 nan 0.000 0.472 177 C N 0.030 119.349 119.300 0.031 0.000 2.432 177 C HA -0.183 4.276 4.460 -0.000 0.000 0.277 177 C C 2.559 177.623 174.990 0.123 0.000 1.249 177 C CA 0.383 59.405 59.018 0.006 0.000 1.725 177 C CB -1.482 26.300 27.740 0.070 0.000 2.028 177 C HN 0.265 nan 8.230 nan 0.000 0.477 178 F N 1.471 121.472 119.950 0.084 0.000 2.102 178 F HA -0.029 4.497 4.527 -0.001 0.000 0.298 178 F C 2.185 178.008 175.800 0.039 0.000 1.105 178 F CA 2.135 60.214 58.000 0.132 0.000 1.239 178 F CB -0.705 38.330 39.000 0.058 0.000 0.991 178 F HN 0.139 nan 8.300 nan 0.000 0.474 179 V N 0.440 120.332 119.914 -0.037 0.000 2.332 179 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 179 V C 2.160 178.116 176.094 -0.229 0.000 1.055 179 V CA 2.207 64.391 62.300 -0.193 0.000 1.038 179 V CB -0.785 30.992 31.823 -0.076 0.000 0.651 179 V HN 0.254 nan 8.190 nan 0.000 0.450 180 D N -0.963 119.333 120.400 -0.173 0.000 2.104 180 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 180 D C 2.078 178.242 176.300 -0.225 0.000 0.994 180 D CA 1.498 55.374 54.000 -0.208 0.000 0.830 180 D CB -0.363 40.287 40.800 -0.251 0.000 0.959 180 D HN 0.494 nan 8.370 nan 0.000 0.452 181 Y N 0.862 121.048 120.300 -0.189 0.000 2.097 181 Y HA -0.179 4.371 4.550 -0.000 0.000 0.282 181 Y C 2.453 178.180 175.900 -0.289 0.000 1.152 181 Y CA 0.599 58.573 58.100 -0.210 0.000 1.136 181 Y CB -0.472 37.867 38.460 -0.202 0.000 0.975 181 Y HN -0.005 nan 8.280 nan 0.000 0.498 182 I N -0.237 120.149 120.570 -0.308 0.000 2.179 182 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 182 I C 2.552 178.434 176.117 -0.392 0.000 1.088 182 I CA 2.301 63.319 61.300 -0.470 0.000 1.357 182 I CB -1.872 35.624 38.000 -0.840 0.000 1.051 182 I HN 0.369 nan 8.210 nan 0.000 0.409 183 T N -1.626 112.707 114.554 -0.368 0.000 2.833 183 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 183 T C 1.564 176.231 174.700 -0.055 0.000 1.054 183 T CA 1.476 63.477 62.100 -0.165 0.000 1.135 183 T CB -0.391 68.415 68.868 -0.103 0.000 0.869 183 T HN 0.139 nan 8.240 nan 0.000 0.466 184 D N 1.683 122.042 120.400 -0.067 0.000 2.144 184 D HA 0.004 4.644 4.640 -0.000 0.000 0.200 184 D C 1.883 178.190 176.300 0.012 0.000 0.978 184 D CA 1.260 55.246 54.000 -0.023 0.000 0.833 184 D CB -0.214 40.572 40.800 -0.024 0.000 0.961 184 D HN 0.773 nan 8.370 nan 0.000 0.470 185 I N -1.981 118.599 120.570 0.017 0.000 4.018 185 I HA 0.208 4.378 4.170 -0.000 0.000 0.337 185 I C 0.557 176.716 176.117 0.070 0.000 1.327 185 I CA -0.309 61.020 61.300 0.048 0.000 1.100 185 I CB 0.243 38.279 38.000 0.060 0.000 1.025 185 I HN -0.199 nan 8.210 nan 0.000 0.396 186 S N 0.000 115.747 115.700 0.078 0.000 2.498 186 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 186 S CA 0.000 58.280 58.200 0.134 0.000 1.107 186 S CB 0.000 63.373 63.200 0.289 0.000 0.593 186 S HN 0.000 nan 8.310 nan 0.000 0.517