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 3kts_1_H DATA FIRST_RESID 1 DATA SEQUENCE LELPFSNQSI IPAAHNQKDM EKILELDLTY MVMLETHVAQ LKALVKYAQA DATA SEQUENCE GGKKVLLHAD LVNGLKNDDY AIDFLCTEIC PDGIISTRGN AIMKAKQHKM DATA SEQUENCE LAIQRLFMID SSAYNKGVAL IQKVQPDCIE LLPGIIPEQV QKMTQKLHIP DATA SEQUENCE VIAGGLIETS EQVNQVIASG AIAVTTSNKH LWEGH 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.834 176.870 -0.061 0.000 1.165 1 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 1 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 2 E N 1.813 121.969 120.200 -0.072 0.000 3.188 2 E HA 0.509 4.859 4.350 0.000 0.000 0.262 2 E C -0.647 175.851 176.600 -0.171 0.000 1.341 2 E CA -0.892 55.449 56.400 -0.098 0.000 1.140 2 E CB 0.760 30.414 29.700 -0.077 0.000 1.306 2 E HN 0.358 nan 8.360 nan 0.000 0.694 3 L N 2.141 123.219 121.223 -0.241 0.000 2.410 3 L HA 0.055 4.395 4.340 0.000 0.000 0.273 3 L C -1.584 174.916 176.870 -0.617 0.000 1.152 3 L CA -1.247 53.315 54.840 -0.463 0.000 0.855 3 L CB 0.287 42.013 42.059 -0.556 0.000 1.129 3 L HN 0.350 nan 8.230 nan 0.000 0.463 4 P HA -0.227 nan 4.420 nan 0.000 0.218 4 P C 0.175 177.105 177.300 -0.617 0.000 1.150 4 P CA 1.391 64.146 63.100 -0.576 0.000 0.841 4 P CB -0.055 31.334 31.700 -0.518 0.000 0.784 5 F N -1.459 118.203 119.950 -0.479 0.000 2.659 5 F HA 0.375 4.902 4.527 0.000 0.000 0.360 5 F C 0.393 176.080 175.800 -0.189 0.000 1.218 5 F CA -0.970 56.793 58.000 -0.395 0.000 1.317 5 F CB -1.073 37.662 39.000 -0.442 0.000 1.697 5 F HN -0.329 nan 8.300 nan 0.000 0.637 6 S N 1.176 116.844 115.700 -0.054 0.000 2.537 6 S HA 0.188 4.658 4.470 0.000 0.000 0.275 6 S C 0.484 175.098 174.600 0.023 0.000 1.272 6 S CA -0.746 57.446 58.200 -0.012 0.000 1.050 6 S CB 0.358 63.535 63.200 -0.038 0.000 0.961 6 S HN 0.776 nan 8.310 nan 0.000 0.496 7 N N 1.434 120.153 118.700 0.033 0.000 2.727 7 N HA -0.208 4.532 4.740 0.000 0.000 0.249 7 N C -0.541 175.000 175.510 0.051 0.000 1.048 7 N CA 0.524 53.599 53.050 0.042 0.000 0.714 7 N CB -0.610 37.901 38.487 0.039 0.000 0.959 7 N HN 0.609 nan 8.380 nan 0.000 0.544 8 Q N -0.227 119.602 119.800 0.049 0.000 2.337 8 Q HA 0.363 4.703 4.340 0.000 0.000 0.264 8 Q C -0.043 175.946 176.000 -0.017 0.000 1.007 8 Q CA -0.525 55.299 55.803 0.035 0.000 0.727 8 Q CB 0.940 29.716 28.738 0.065 0.000 1.256 8 Q HN 0.215 nan 8.270 nan 0.000 0.467 9 S N 2.860 118.525 115.700 -0.059 0.000 2.414 9 S HA 0.118 4.588 4.470 0.000 0.000 0.227 9 S C 0.459 174.964 174.600 -0.158 0.000 1.022 9 S CA 0.531 58.645 58.200 -0.144 0.000 0.958 9 S CB 0.264 63.273 63.200 -0.318 0.000 0.797 9 S HN 0.550 nan 8.310 nan 0.000 0.493 10 I N 1.039 121.534 120.570 -0.125 0.000 2.465 10 I HA 0.400 4.570 4.170 0.000 0.000 0.291 10 I C -0.933 175.138 176.117 -0.076 0.000 1.014 10 I CA -0.292 60.961 61.300 -0.078 0.000 1.093 10 I CB 1.846 39.841 38.000 -0.008 0.000 1.267 10 I HN 0.022 nan 8.210 nan 0.000 0.431 11 I N 8.447 128.955 120.570 -0.103 0.000 2.355 11 I HA 0.360 4.530 4.170 0.000 0.000 0.288 11 I C -2.209 173.826 176.117 -0.137 0.000 0.999 11 I CA -1.893 59.326 61.300 -0.135 0.000 1.163 11 I CB 1.523 39.405 38.000 -0.196 0.000 1.316 11 I HN 0.286 nan 8.210 nan 0.000 0.454 12 P HA 0.204 nan 4.420 nan 0.000 0.275 12 P C -1.013 176.084 177.300 -0.340 0.000 1.227 12 P CA -0.331 62.423 63.100 -0.577 0.000 0.781 12 P CB 1.355 32.228 31.700 -1.377 0.000 0.906 13 A N 2.471 125.207 122.820 -0.140 0.000 2.319 13 A HA 0.653 4.973 4.320 0.000 0.000 0.310 13 A C -0.114 177.418 177.584 -0.086 0.000 1.152 13 A CA -0.799 51.182 52.037 -0.094 0.000 0.783 13 A CB 0.864 19.837 19.000 -0.045 0.000 1.184 13 A HN 0.555 nan 8.150 nan 0.000 0.474 14 A N 1.829 124.576 122.820 -0.123 0.000 2.328 14 A HA 0.531 4.851 4.320 0.000 0.000 0.284 14 A C 0.554 178.079 177.584 -0.099 0.000 1.160 14 A CA -0.365 51.641 52.037 -0.051 0.000 0.818 14 A CB -0.023 18.955 19.000 -0.036 0.000 1.087 14 A HN 0.930 nan 8.150 nan 0.000 0.504 15 H N 1.624 120.744 119.070 0.083 0.000 2.486 15 H HA 0.090 4.646 4.556 0.000 0.000 0.287 15 H C 0.238 175.587 175.328 0.037 0.000 1.010 15 H CA 0.701 56.778 56.048 0.047 0.000 1.324 15 H CB 0.490 30.284 29.762 0.052 0.000 1.446 15 H HN 0.643 nan 8.280 nan 0.000 0.537 16 N N 0.308 119.114 118.700 0.177 0.000 2.592 16 N HA 0.031 4.771 4.740 0.000 0.000 0.292 16 N C 1.120 176.685 175.510 0.092 0.000 1.260 16 N CA -0.442 52.684 53.050 0.126 0.000 0.910 16 N CB 1.822 40.383 38.487 0.123 0.000 1.257 16 N HN 0.060 nan 8.380 nan 0.000 0.569 17 Q N 0.766 120.616 119.800 0.083 0.000 2.123 17 Q HA 0.006 4.346 4.340 0.000 0.000 0.199 17 Q C 0.906 176.934 176.000 0.046 0.000 0.966 17 Q CA 1.525 57.361 55.803 0.055 0.000 0.845 17 Q CB 0.132 28.896 28.738 0.043 0.000 0.907 17 Q HN 0.448 nan 8.270 nan 0.000 0.439 18 K N 0.114 120.550 120.400 0.061 0.000 2.296 18 K HA -0.081 4.239 4.320 0.000 0.000 0.200 18 K C 1.374 178.030 176.600 0.092 0.000 1.048 18 K CA 0.947 57.274 56.287 0.066 0.000 0.966 18 K CB 0.220 32.759 32.500 0.065 0.000 0.754 18 K HN 0.098 nan 8.250 nan 0.000 0.466 19 D N 0.908 121.375 120.400 0.112 0.000 2.219 19 D HA -0.145 4.495 4.640 0.000 0.000 0.205 19 D C 1.699 178.042 176.300 0.072 0.000 0.970 19 D CA 1.016 55.105 54.000 0.148 0.000 0.851 19 D CB 0.020 40.939 40.800 0.198 0.000 0.943 19 D HN 0.295 nan 8.370 nan 0.000 0.488 20 M N -0.784 118.844 119.600 0.046 0.000 2.506 20 M HA 0.140 4.620 4.480 0.000 0.000 0.260 20 M C 1.392 177.721 176.300 0.049 0.000 1.104 20 M CA 1.184 56.495 55.300 0.017 0.000 1.112 20 M CB 0.127 32.747 32.600 0.033 0.000 1.401 20 M HN -0.220 nan 8.290 nan 0.000 0.473 21 E N 1.060 121.306 120.200 0.077 0.000 2.107 21 E HA -0.088 4.262 4.350 0.000 0.000 0.191 21 E C 1.827 178.471 176.600 0.072 0.000 0.982 21 E CA 0.826 57.285 56.400 0.098 0.000 0.809 21 E CB 0.044 29.799 29.700 0.092 0.000 0.756 21 E HN 0.517 nan 8.360 nan 0.000 0.459 22 K N 0.997 121.444 120.400 0.078 0.000 2.002 22 K HA -0.133 4.187 4.320 0.000 0.000 0.209 22 K C 2.289 178.911 176.600 0.038 0.000 1.048 22 K CA 1.230 57.573 56.287 0.094 0.000 0.930 22 K CB -0.390 32.225 32.500 0.191 0.000 0.714 22 K HN 0.345 nan 8.250 nan 0.000 0.438 23 I N -1.025 119.512 120.570 -0.055 0.000 3.444 23 I HA -0.045 4.125 4.170 0.000 0.000 0.287 23 I C 1.745 177.796 176.117 -0.111 0.000 1.302 23 I CA 0.431 61.624 61.300 -0.179 0.000 1.368 23 I CB -0.194 37.555 38.000 -0.418 0.000 1.048 23 I HN -0.110 nan 8.210 nan 0.000 0.487 24 L N 1.486 122.680 121.223 -0.048 0.000 2.376 24 L HA 0.056 4.396 4.340 0.000 0.000 0.219 24 L C 0.957 177.803 176.870 -0.040 0.000 1.133 24 L CA 1.565 56.379 54.840 -0.042 0.000 0.816 24 L CB -0.306 41.752 42.059 -0.002 0.000 0.933 24 L HN 0.285 nan 8.230 nan 0.000 0.449 25 E N -0.384 119.804 120.200 -0.019 0.000 2.989 25 E HA 0.363 4.714 4.350 0.000 0.000 0.224 25 E C -1.109 175.489 176.600 -0.003 0.000 1.175 25 E CA -0.071 56.324 56.400 -0.008 0.000 1.300 25 E CB 0.530 30.237 29.700 0.012 0.000 1.422 25 E HN 0.106 nan 8.360 nan 0.000 0.439 26 L N -0.114 121.097 121.223 -0.021 0.000 2.350 26 L HA 0.267 4.607 4.340 0.000 0.000 0.260 26 L C 0.769 177.634 176.870 -0.008 0.000 1.015 26 L CA -0.431 54.403 54.840 -0.010 0.000 0.821 26 L CB 1.965 44.005 42.059 -0.032 0.000 1.370 26 L HN -0.007 nan 8.230 nan 0.000 0.416 27 D N 0.213 120.620 120.400 0.012 0.000 2.218 27 D HA -0.033 4.607 4.640 0.000 0.000 0.204 27 D C 0.476 176.789 176.300 0.021 0.000 0.976 27 D CA 0.991 55.003 54.000 0.020 0.000 0.853 27 D CB 0.175 40.997 40.800 0.036 0.000 0.939 27 D HN 0.290 nan 8.370 nan 0.000 0.481 28 L N -0.560 120.670 121.223 0.012 0.000 2.464 28 L HA 0.172 4.512 4.340 0.000 0.000 0.264 28 L C 1.701 178.577 176.870 0.011 0.000 1.199 28 L CA 0.095 54.946 54.840 0.019 0.000 0.818 28 L CB 0.889 42.942 42.059 -0.009 0.000 1.102 28 L HN -0.117 nan 8.230 nan 0.000 0.473 29 T N -1.072 113.523 114.554 0.068 0.000 2.969 29 T HA 0.163 4.513 4.350 0.000 0.000 0.250 29 T C -0.051 174.631 174.700 -0.030 0.000 1.021 29 T CA 0.123 62.245 62.100 0.037 0.000 1.003 29 T CB 0.114 69.037 68.868 0.093 0.000 1.040 29 T HN 0.304 nan 8.240 nan 0.000 0.492 30 Y N 2.391 122.679 120.300 -0.020 0.000 2.352 30 Y HA 0.644 5.194 4.550 0.000 0.000 0.339 30 Y C 0.112 175.954 175.900 -0.096 0.000 0.992 30 Y CA -1.196 56.894 58.100 -0.017 0.000 1.100 30 Y CB 1.503 40.008 38.460 0.074 0.000 1.192 30 Y HN 0.294 nan 8.280 nan 0.000 0.458 31 M N 1.479 121.065 119.600 -0.024 0.000 2.619 31 M HA 0.893 5.373 4.480 0.000 0.000 0.297 31 M C -2.022 174.244 176.300 -0.056 0.000 1.229 31 M CA -1.037 54.205 55.300 -0.097 0.000 0.860 31 M CB 1.982 34.488 32.600 -0.157 0.000 1.741 31 M HN 0.209 nan 8.290 nan 0.000 0.462 32 V N 2.187 122.054 119.914 -0.078 0.000 2.513 32 V HA 0.546 4.666 4.120 0.000 0.000 0.299 32 V C -0.670 175.405 176.094 -0.031 0.000 1.035 32 V CA -0.552 61.730 62.300 -0.030 0.000 0.889 32 V CB 1.931 33.749 31.823 -0.009 0.000 0.988 32 V HN 0.966 nan 8.190 nan 0.000 0.440 33 M N 4.090 123.697 119.600 0.012 0.000 2.205 33 M HA 0.461 4.941 4.480 0.000 0.000 0.344 33 M C -0.061 176.275 176.300 0.059 0.000 1.085 33 M CA -0.097 55.210 55.300 0.012 0.000 1.001 33 M CB 1.312 33.921 32.600 0.015 0.000 1.626 33 M HN 0.610 nan 8.290 nan 0.000 0.442 34 L N 1.426 122.637 121.223 -0.020 0.000 2.327 34 L HA 0.325 4.665 4.340 0.000 0.000 0.192 34 L C 0.497 177.318 176.870 -0.082 0.000 1.158 34 L CA 0.311 55.093 54.840 -0.095 0.000 0.813 34 L CB 0.123 42.052 42.059 -0.216 0.000 1.021 34 L HN 0.583 nan 8.230 nan 0.000 0.481 35 E N 0.569 120.738 120.200 -0.051 0.000 2.151 35 E HA 0.304 4.654 4.350 0.000 0.000 0.275 35 E C -1.308 175.226 176.600 -0.110 0.000 0.936 35 E CA -0.180 56.178 56.400 -0.070 0.000 0.777 35 E CB 1.490 31.165 29.700 -0.042 0.000 1.108 35 E HN 0.210 nan 8.360 nan 0.000 0.401 36 T N 0.848 115.307 114.554 -0.157 0.000 2.896 36 T HA 0.464 4.814 4.350 0.000 0.000 0.297 36 T C -0.807 173.722 174.700 -0.285 0.000 1.108 36 T CA -0.968 61.036 62.100 -0.160 0.000 1.004 36 T CB 1.091 69.951 68.868 -0.015 0.000 1.159 36 T HN 0.386 nan 8.240 nan 0.000 0.499 37 H N 0.072 119.169 119.070 0.044 0.000 2.476 37 H HA 0.515 5.071 4.556 0.000 0.000 0.328 37 H C 1.086 176.447 175.328 0.055 0.000 1.073 37 H CA -0.809 55.264 56.048 0.041 0.000 1.229 37 H CB 1.763 31.542 29.762 0.028 0.000 1.432 37 H HN 0.428 nan 8.280 nan 0.000 0.477 38 V N 2.655 122.665 119.914 0.160 0.000 2.688 38 V HA -0.248 3.872 4.120 0.000 0.000 0.256 38 V C 1.978 178.157 176.094 0.142 0.000 1.084 38 V CA 2.296 64.684 62.300 0.147 0.000 1.103 38 V CB -0.744 31.135 31.823 0.092 0.000 0.688 38 V HN 0.996 nan 8.190 nan 0.000 0.480 39 A N -1.193 121.699 122.820 0.120 0.000 2.067 39 A HA -0.163 4.158 4.320 0.000 0.000 0.219 39 A C 1.935 179.567 177.584 0.080 0.000 1.158 39 A CA 1.599 53.685 52.037 0.081 0.000 0.661 39 A CB -0.203 18.823 19.000 0.044 0.000 0.801 39 A HN 0.698 nan 8.150 nan 0.000 0.452 40 Q N -1.473 118.389 119.800 0.104 0.000 2.171 40 Q HA 0.277 4.617 4.340 0.000 0.000 0.218 40 Q C 1.301 177.350 176.000 0.082 0.000 0.822 40 Q CA -0.355 55.496 55.803 0.080 0.000 0.987 40 Q CB 0.390 29.175 28.738 0.079 0.000 1.144 40 Q HN 0.438 nan 8.270 nan 0.000 0.494 41 L N 1.515 122.801 121.223 0.104 0.000 1.994 41 L HA -0.135 4.205 4.340 0.000 0.000 0.208 41 L C 2.077 178.976 176.870 0.049 0.000 1.071 41 L CA 2.001 56.893 54.840 0.086 0.000 0.745 41 L CB -0.259 41.873 42.059 0.121 0.000 0.892 41 L HN 0.044 nan 8.230 nan 0.000 0.431 42 K N -1.014 119.415 120.400 0.048 0.000 2.147 42 K HA -0.140 4.180 4.320 0.000 0.000 0.205 42 K C 1.910 178.525 176.600 0.025 0.000 1.049 42 K CA 1.187 57.481 56.287 0.013 0.000 0.936 42 K CB -0.105 32.406 32.500 0.017 0.000 0.722 42 K HN 0.457 nan 8.250 nan 0.000 0.446 43 A N 1.035 123.876 122.820 0.036 0.000 1.897 43 A HA -0.079 4.242 4.320 0.000 0.000 0.215 43 A C 2.051 179.664 177.584 0.049 0.000 1.181 43 A CA 0.963 53.021 52.037 0.035 0.000 0.620 43 A CB -0.391 18.617 19.000 0.013 0.000 0.821 43 A HN 0.247 nan 8.150 nan 0.000 0.443 44 L N -0.690 120.557 121.223 0.039 0.000 2.023 44 L HA -0.129 4.211 4.340 0.000 0.000 0.205 44 L C 2.552 179.472 176.870 0.083 0.000 1.073 44 L CA 1.031 55.902 54.840 0.052 0.000 0.745 44 L CB -0.635 41.447 42.059 0.039 0.000 0.900 44 L HN 0.225 nan 8.230 nan 0.000 0.435 45 V N 0.122 120.062 119.914 0.044 0.000 2.287 45 V HA -0.342 3.778 4.120 0.000 0.000 0.248 45 V C 2.532 178.639 176.094 0.022 0.000 1.053 45 V CA 1.969 64.280 62.300 0.018 0.000 1.027 45 V CB -0.520 31.295 31.823 -0.014 0.000 0.646 45 V HN 0.397 nan 8.190 nan 0.000 0.447 46 K N -1.286 119.135 120.400 0.035 0.000 2.147 46 K HA -0.212 4.108 4.320 0.000 0.000 0.205 46 K C 2.158 178.795 176.600 0.062 0.000 1.049 46 K CA 1.641 57.947 56.287 0.031 0.000 0.936 46 K CB -0.257 32.263 32.500 0.033 0.000 0.722 46 K HN 0.589 nan 8.250 nan 0.000 0.446 47 Y N 0.229 120.513 120.300 -0.026 0.000 2.263 47 Y HA -0.094 4.456 4.550 0.000 0.000 0.292 47 Y C 1.870 177.750 175.900 -0.034 0.000 1.130 47 Y CA 1.251 59.337 58.100 -0.024 0.000 1.179 47 Y CB -0.094 38.357 38.460 -0.014 0.000 0.998 47 Y HN 0.085 nan 8.280 nan 0.000 0.532 48 A N -0.045 122.825 122.820 0.083 0.000 1.930 48 A HA -0.188 4.132 4.320 0.000 0.000 0.217 48 A C 2.047 179.572 177.584 -0.098 0.000 1.175 48 A CA 1.713 53.739 52.037 -0.018 0.000 0.627 48 A CB -0.557 18.446 19.000 0.005 0.000 0.815 48 A HN 0.628 nan 8.150 nan 0.000 0.443 49 Q N -0.737 119.015 119.800 -0.080 0.000 2.230 49 Q HA 0.029 4.369 4.340 0.000 0.000 0.202 49 Q C 2.321 178.254 176.000 -0.112 0.000 0.963 49 Q CA 0.966 56.710 55.803 -0.098 0.000 0.866 49 Q CB -0.300 28.392 28.738 -0.075 0.000 0.931 49 Q HN 0.683 nan 8.270 nan 0.000 0.452 50 A N 0.771 123.511 122.820 -0.133 0.000 1.930 50 A HA -0.062 4.258 4.320 0.000 0.000 0.217 50 A C 2.019 179.484 177.584 -0.198 0.000 1.175 50 A CA 1.419 53.359 52.037 -0.163 0.000 0.627 50 A CB -0.747 18.134 19.000 -0.198 0.000 0.815 50 A HN 0.420 nan 8.150 nan 0.000 0.443 51 G N -1.315 107.332 108.800 -0.253 0.000 3.279 51 G HA2 0.393 4.353 3.960 0.000 0.000 0.230 51 G HA3 0.393 4.353 3.960 0.000 0.000 0.230 51 G C 1.011 175.824 174.900 -0.145 0.000 1.230 51 G CA 0.470 45.439 45.100 -0.218 0.000 0.891 51 G HN 1.565 nan 8.290 nan 0.000 0.518 52 G N 0.126 108.849 108.800 -0.128 0.000 2.246 52 G HA2 -0.249 3.711 3.960 0.000 0.000 0.273 52 G HA3 -0.249 3.711 3.960 0.000 0.000 0.273 52 G C 0.192 175.020 174.900 -0.120 0.000 1.055 52 G CA 0.216 45.252 45.100 -0.106 0.000 0.851 52 G HN 0.462 nan 8.290 nan 0.000 0.500 53 K N -0.295 120.018 120.400 -0.145 0.000 2.328 53 K HA 0.571 4.891 4.320 0.000 0.000 0.246 53 K C 0.064 176.515 176.600 -0.248 0.000 0.955 53 K CA -0.739 55.437 56.287 -0.184 0.000 0.817 53 K CB 1.924 34.330 32.500 -0.156 0.000 1.208 53 K HN 0.257 nan 8.250 nan 0.000 0.432 54 K N 1.068 121.217 120.400 -0.419 0.000 2.244 54 K HA 0.440 4.760 4.320 0.000 0.000 0.260 54 K C -0.615 175.743 176.600 -0.403 0.000 0.951 54 K CA -0.785 55.181 56.287 -0.536 0.000 0.826 54 K CB 1.894 33.788 32.500 -1.011 0.000 1.108 54 K HN 0.164 nan 8.250 nan 0.000 0.433 55 V N 4.715 124.510 119.914 -0.197 0.000 2.427 55 V HA 0.280 4.400 4.120 0.000 0.000 0.286 55 V C -0.239 175.852 176.094 -0.004 0.000 1.034 55 V CA -0.782 61.468 62.300 -0.085 0.000 0.893 55 V CB 1.219 33.004 31.823 -0.063 0.000 0.982 55 V HN 0.615 nan 8.190 nan 0.000 0.452 56 L N 5.948 127.188 121.223 0.030 0.000 2.417 56 L HA 0.393 4.733 4.340 0.000 0.000 0.258 56 L C -0.346 176.531 176.870 0.011 0.000 1.088 56 L CA -0.369 54.500 54.840 0.047 0.000 0.975 56 L CB 0.986 43.089 42.059 0.074 0.000 1.341 56 L HN 0.483 nan 8.230 nan 0.000 0.431 57 L N 2.275 123.500 121.223 0.004 0.000 2.367 57 L HA 0.200 4.540 4.340 0.000 0.000 0.275 57 L C 0.392 177.269 176.870 0.012 0.000 1.129 57 L CA 0.295 55.148 54.840 0.021 0.000 0.839 57 L CB 0.180 42.246 42.059 0.012 0.000 1.133 57 L HN 0.321 nan 8.230 nan 0.000 0.453 58 H N 4.669 123.740 119.070 0.002 0.000 2.899 58 H HA 0.130 4.686 4.556 0.000 0.000 0.303 58 H C 0.682 176.021 175.328 0.018 0.000 1.042 58 H CA 0.597 56.652 56.048 0.012 0.000 1.479 58 H CB 1.378 31.149 29.762 0.015 0.000 1.493 58 H HN 0.903 nan 8.280 nan 0.000 0.534 59 A N 3.696 126.555 122.820 0.064 0.000 2.119 59 A HA -0.084 4.236 4.320 0.000 0.000 0.216 59 A C 1.411 179.061 177.584 0.110 0.000 1.152 59 A CA 0.798 52.877 52.037 0.071 0.000 0.708 59 A CB 0.227 19.241 19.000 0.024 0.000 0.805 59 A HN 0.596 nan 8.150 nan 0.000 0.460 60 D N -0.714 119.794 120.400 0.179 0.000 2.367 60 D HA 0.152 4.792 4.640 0.000 0.000 0.207 60 D C 0.856 177.230 176.300 0.124 0.000 1.034 60 D CA 0.457 54.554 54.000 0.162 0.000 0.861 60 D CB 0.310 41.234 40.800 0.207 0.000 0.943 60 D HN 0.415 nan 8.370 nan 0.000 0.515 61 L N 0.756 122.050 121.223 0.119 0.000 3.110 61 L HA 0.248 4.588 4.340 0.000 0.000 0.266 61 L C -0.294 176.583 176.870 0.011 0.000 1.257 61 L CA -0.152 54.704 54.840 0.027 0.000 1.038 61 L CB 1.189 43.205 42.059 -0.072 0.000 1.395 61 L HN -0.289 nan 8.230 nan 0.000 0.566 62 V N 0.893 120.832 119.914 0.041 0.000 2.368 62 V HA 0.183 4.303 4.120 0.000 0.000 0.266 62 V C 0.272 176.378 176.094 0.019 0.000 1.045 62 V CA -0.632 61.687 62.300 0.031 0.000 0.899 62 V CB 0.749 32.620 31.823 0.080 0.000 1.006 62 V HN 0.312 nan 8.190 nan 0.000 0.470 63 N N 4.044 122.734 118.700 -0.016 0.000 2.475 63 N HA 0.330 5.071 4.740 0.000 0.000 0.267 63 N C 1.226 176.768 175.510 0.053 0.000 1.169 63 N CA 1.097 54.156 53.050 0.016 0.000 0.947 63 N CB 1.455 39.951 38.487 0.015 0.000 1.061 63 N HN 1.035 nan 8.380 nan 0.000 0.466 64 G N 0.581 109.405 108.800 0.040 0.000 2.254 64 G HA2 -0.250 3.710 3.960 0.000 0.000 0.225 64 G HA3 -0.250 3.710 3.960 0.000 0.000 0.225 64 G C -0.222 174.678 174.900 0.000 0.000 1.003 64 G CA -0.050 45.065 45.100 0.025 0.000 0.622 64 G HN 0.520 nan 8.290 nan 0.000 0.507 65 L N 1.149 122.381 121.223 0.015 0.000 2.342 65 L HA 0.822 5.162 4.340 0.000 0.000 0.271 65 L C 0.508 177.396 176.870 0.029 0.000 1.008 65 L CA -0.874 53.969 54.840 0.006 0.000 0.818 65 L CB 1.243 43.325 42.059 0.038 0.000 1.296 65 L HN 0.190 nan 8.230 nan 0.000 0.427 66 K N 1.227 121.644 120.400 0.029 0.000 2.583 66 K HA 0.306 4.627 4.320 0.000 0.000 0.266 66 K C -0.154 176.485 176.600 0.065 0.000 1.037 66 K CA -0.300 56.015 56.287 0.047 0.000 0.996 66 K CB 0.233 32.763 32.500 0.050 0.000 1.307 66 K HN 0.704 nan 8.250 nan 0.000 0.502 67 N N 0.419 119.157 118.700 0.064 0.000 2.416 67 N HA 0.092 4.832 4.740 0.000 0.000 0.267 67 N C -1.100 174.443 175.510 0.055 0.000 1.294 67 N CA -0.270 52.816 53.050 0.060 0.000 0.891 67 N CB 0.001 38.520 38.487 0.053 0.000 1.238 67 N HN 0.305 nan 8.380 nan 0.000 0.508 68 D N 0.517 120.964 120.400 0.078 0.000 2.363 68 D HA 0.070 4.710 4.640 0.000 0.000 0.240 68 D C 0.938 177.260 176.300 0.035 0.000 1.236 68 D CA -0.109 53.943 54.000 0.087 0.000 0.927 68 D CB 0.833 41.758 40.800 0.209 0.000 1.150 68 D HN -0.009 nan 8.370 nan 0.000 0.458 69 D N -0.288 120.075 120.400 -0.061 0.000 2.104 69 D HA -0.181 4.459 4.640 0.000 0.000 0.194 69 D C 1.995 178.221 176.300 -0.124 0.000 0.994 69 D CA 1.397 55.306 54.000 -0.153 0.000 0.830 69 D CB -0.327 40.291 40.800 -0.304 0.000 0.959 69 D HN 0.498 nan 8.370 nan 0.000 0.452 70 Y N 1.335 121.657 120.300 0.036 0.000 2.165 70 Y HA -0.146 4.404 4.550 0.000 0.000 0.286 70 Y C 2.591 178.527 175.900 0.060 0.000 1.155 70 Y CA 1.035 59.160 58.100 0.041 0.000 1.164 70 Y CB -0.562 37.909 38.460 0.017 0.000 0.978 70 Y HN -0.060 nan 8.280 nan 0.000 0.513 71 A N 0.086 123.033 122.820 0.211 0.000 1.930 71 A HA -0.108 4.213 4.320 0.000 0.000 0.217 71 A C 2.078 179.766 177.584 0.173 0.000 1.175 71 A CA 1.428 53.573 52.037 0.180 0.000 0.627 71 A CB -0.618 18.459 19.000 0.128 0.000 0.815 71 A HN 0.345 nan 8.150 nan 0.000 0.443 72 I N 0.627 121.241 120.570 0.072 0.000 2.233 72 I HA -0.160 4.010 4.170 0.000 0.000 0.243 72 I C 1.803 177.852 176.117 -0.114 0.000 1.093 72 I CA 1.179 62.470 61.300 -0.015 0.000 1.380 72 I CB -1.540 36.435 38.000 -0.042 0.000 1.067 72 I HN 0.290 nan 8.210 nan 0.000 0.413 73 D N 0.429 120.768 120.400 -0.102 0.000 2.172 73 D HA -0.274 4.366 4.640 0.000 0.000 0.196 73 D C 2.132 178.414 176.300 -0.031 0.000 0.999 73 D CA 1.362 55.273 54.000 -0.149 0.000 0.856 73 D CB -0.347 40.487 40.800 0.057 0.000 0.934 73 D HN 0.357 nan 8.370 nan 0.000 0.453 74 F N 1.177 121.095 119.950 -0.053 0.000 2.113 74 F HA -0.112 4.415 4.527 0.000 0.000 0.297 74 F C 2.267 178.041 175.800 -0.042 0.000 1.103 74 F CA 0.949 58.937 58.000 -0.020 0.000 1.248 74 F CB -0.165 38.843 39.000 0.013 0.000 0.999 74 F HN -0.144 nan 8.300 nan 0.000 0.475 75 L N -0.458 120.673 121.223 -0.153 0.000 2.191 75 L HA -0.263 4.077 4.340 0.000 0.000 0.212 75 L C 2.277 179.005 176.870 -0.236 0.000 1.103 75 L CA 0.888 55.582 54.840 -0.243 0.000 0.769 75 L CB -0.879 41.133 42.059 -0.078 0.000 0.908 75 L HN 0.376 nan 8.230 nan 0.000 0.438 76 C N -1.428 117.728 119.300 -0.239 0.000 2.518 76 C HA -0.011 4.449 4.460 0.000 0.000 0.283 76 C C 2.687 177.602 174.990 -0.125 0.000 1.351 76 C CA 0.926 59.816 59.018 -0.214 0.000 1.745 76 C CB -0.500 26.984 27.740 -0.426 0.000 2.107 76 C HN 0.622 nan 8.230 nan 0.000 0.502 77 T N -2.854 111.628 114.554 -0.121 0.000 3.069 77 T HA 0.200 4.550 4.350 0.000 0.000 0.252 77 T C 1.087 175.743 174.700 -0.072 0.000 1.053 77 T CA 0.622 62.704 62.100 -0.030 0.000 0.964 77 T CB -0.009 68.894 68.868 0.059 0.000 1.005 77 T HN 0.563 nan 8.240 nan 0.000 0.532 78 E N -0.538 119.545 120.200 -0.194 0.000 2.684 78 E HA 0.228 4.578 4.350 0.000 0.000 0.204 78 E C 1.154 177.583 176.600 -0.286 0.000 0.900 78 E CA -0.091 56.175 56.400 -0.223 0.000 1.481 78 E CB 0.426 29.983 29.700 -0.240 0.000 1.468 78 E HN 0.207 nan 8.360 nan 0.000 0.778 79 I N 1.325 121.636 120.570 -0.432 0.000 2.296 79 I HA -0.068 4.102 4.170 0.000 0.000 0.242 79 I C 0.623 176.633 176.117 -0.178 0.000 1.087 79 I CA 0.313 61.417 61.300 -0.327 0.000 1.393 79 I CB -0.465 37.295 38.000 -0.401 0.000 1.093 79 I HN 0.181 nan 8.210 nan 0.000 0.421 80 C N 2.409 121.612 119.300 -0.163 0.000 2.877 80 C HA -0.085 4.375 4.460 0.000 0.000 0.269 80 C C -1.849 173.095 174.990 -0.076 0.000 1.132 80 C CA -1.231 57.728 59.018 -0.099 0.000 2.588 80 C CB -2.682 25.014 27.740 -0.074 0.000 1.574 80 C HN 0.318 nan 8.230 nan 0.000 0.439 81 P HA 0.421 nan 4.420 nan 0.000 0.297 81 P C 0.152 177.433 177.300 -0.032 0.000 1.307 81 P CA 0.097 63.168 63.100 -0.048 0.000 0.773 81 P CB 0.803 32.482 31.700 -0.036 0.000 1.265 82 D N -1.995 118.393 120.400 -0.020 0.000 2.342 82 D HA 0.413 5.054 4.640 0.000 0.000 0.221 82 D C 0.513 176.864 176.300 0.085 0.000 1.101 82 D CA 0.206 54.216 54.000 0.017 0.000 0.837 82 D CB -0.074 40.711 40.800 -0.026 0.000 0.938 82 D HN 0.575 nan 8.370 nan 0.000 0.508 83 G N 0.636 109.471 108.800 0.057 0.000 2.429 83 G HA2 0.432 4.392 3.960 0.000 0.000 0.300 83 G HA3 0.432 4.392 3.960 0.000 0.000 0.300 83 G C -1.439 173.473 174.900 0.020 0.000 1.598 83 G CA -1.043 44.097 45.100 0.067 0.000 0.863 83 G HN 0.165 nan 8.290 nan 0.000 0.614 84 I N -1.160 119.407 120.570 -0.004 0.000 2.740 84 I HA 0.875 5.045 4.170 0.000 0.000 0.303 84 I C -0.702 175.367 176.117 -0.080 0.000 1.044 84 I CA -1.491 59.785 61.300 -0.040 0.000 1.064 84 I CB 2.192 40.168 38.000 -0.040 0.000 1.249 84 I HN 0.403 nan 8.210 nan 0.000 0.433 85 I N 4.008 124.478 120.570 -0.168 0.000 2.433 85 I HA 0.620 4.790 4.170 0.000 0.000 0.292 85 I C -0.181 175.766 176.117 -0.283 0.000 1.001 85 I CA -0.365 60.760 61.300 -0.291 0.000 1.119 85 I CB 1.873 39.540 38.000 -0.555 0.000 1.289 85 I HN 0.779 nan 8.210 nan 0.000 0.438 86 S N 2.575 118.164 115.700 -0.184 0.000 2.565 86 S HA 0.314 4.785 4.470 0.000 0.000 0.269 86 S C 0.024 174.564 174.600 -0.100 0.000 1.153 86 S CA -0.343 57.797 58.200 -0.100 0.000 0.835 86 S CB 2.134 65.302 63.200 -0.054 0.000 1.122 86 S HN 0.667 nan 8.310 nan 0.000 0.462 87 T N 1.284 115.792 114.554 -0.077 0.000 3.060 87 T HA 0.280 4.630 4.350 0.000 0.000 0.249 87 T C 0.625 175.274 174.700 -0.084 0.000 1.079 87 T CA 0.213 62.233 62.100 -0.134 0.000 1.013 87 T CB -0.229 68.537 68.868 -0.170 0.000 0.975 87 T HN 0.480 nan 8.240 nan 0.000 0.518 88 R N 0.126 120.599 120.500 -0.046 0.000 2.297 88 R HA 0.437 4.777 4.340 0.000 0.000 0.308 88 R C 1.551 177.832 176.300 -0.033 0.000 1.029 88 R CA -0.044 56.039 56.100 -0.028 0.000 0.929 88 R CB 0.875 31.171 30.300 -0.006 0.000 1.046 88 R HN 0.264 nan 8.270 nan 0.000 0.461 89 G N 3.236 112.017 108.800 -0.031 0.000 2.432 89 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 89 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 89 G C 0.789 175.674 174.900 -0.024 0.000 1.135 89 G CA 0.594 45.675 45.100 -0.031 0.000 0.767 89 G HN 0.692 nan 8.290 nan 0.000 0.550 90 N N 0.824 119.513 118.700 -0.019 0.000 2.270 90 N HA 0.109 4.849 4.740 0.000 0.000 0.181 90 N C 2.365 177.865 175.510 -0.017 0.000 1.016 90 N CA 0.873 53.913 53.050 -0.017 0.000 0.870 90 N CB -0.108 38.370 38.487 -0.015 0.000 0.979 90 N HN 0.332 nan 8.380 nan 0.000 0.431 91 A N 1.057 123.868 122.820 -0.016 0.000 1.929 91 A HA -0.051 4.269 4.320 0.000 0.000 0.216 91 A C 1.911 179.484 177.584 -0.018 0.000 1.176 91 A CA 0.827 52.855 52.037 -0.015 0.000 0.628 91 A CB -0.342 18.651 19.000 -0.012 0.000 0.816 91 A HN 0.097 nan 8.150 nan 0.000 0.444 92 I N -0.105 120.452 120.570 -0.022 0.000 2.179 92 I HA -0.261 3.909 4.170 0.000 0.000 0.242 92 I C 2.575 178.685 176.117 -0.010 0.000 1.088 92 I CA 1.527 62.814 61.300 -0.021 0.000 1.357 92 I CB -1.376 36.606 38.000 -0.029 0.000 1.051 92 I HN 0.370 nan 8.210 nan 0.000 0.409 93 M N 0.041 119.635 119.600 -0.010 0.000 2.159 93 M HA -0.217 4.263 4.480 0.000 0.000 0.263 93 M C 2.205 178.513 176.300 0.013 0.000 1.063 93 M CA 1.600 56.898 55.300 -0.004 0.000 1.110 93 M CB -0.435 32.159 32.600 -0.010 0.000 1.374 93 M HN 0.009 nan 8.290 nan 0.000 0.411 94 K N 0.688 121.098 120.400 0.017 0.000 2.217 94 K HA 0.056 4.376 4.320 0.000 0.000 0.202 94 K C 1.782 178.444 176.600 0.103 0.000 1.051 94 K CA 1.195 57.515 56.287 0.056 0.000 0.952 94 K CB -0.209 32.303 32.500 0.021 0.000 0.736 94 K HN 0.249 nan 8.250 nan 0.000 0.453 95 A N 0.676 123.520 122.820 0.041 0.000 1.969 95 A HA -0.115 4.205 4.320 0.000 0.000 0.218 95 A C 1.780 179.405 177.584 0.067 0.000 1.169 95 A CA 1.372 53.431 52.037 0.037 0.000 0.635 95 A CB -0.279 18.721 19.000 -0.001 0.000 0.810 95 A HN 0.257 nan 8.150 nan 0.000 0.445 96 K N -0.513 119.913 120.400 0.044 0.000 2.155 96 K HA -0.100 4.220 4.320 0.000 0.000 0.203 96 K C 2.207 178.824 176.600 0.028 0.000 1.052 96 K CA 1.184 57.487 56.287 0.027 0.000 0.948 96 K CB -0.132 32.372 32.500 0.007 0.000 0.728 96 K HN 0.584 nan 8.250 nan 0.000 0.448 97 Q N -0.073 119.753 119.800 0.043 0.000 2.084 97 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 97 Q C 1.385 177.346 176.000 -0.066 0.000 0.978 97 Q CA 1.147 56.943 55.803 -0.012 0.000 0.844 97 Q CB 0.012 28.744 28.738 -0.010 0.000 0.898 97 Q HN 0.520 nan 8.270 nan 0.000 0.426 98 H N 0.310 119.369 119.070 -0.018 0.000 2.533 98 H HA 0.078 4.634 4.556 0.000 0.000 0.271 98 H C 0.009 175.327 175.328 -0.017 0.000 1.000 98 H CA 0.215 56.254 56.048 -0.016 0.000 1.149 98 H CB 0.520 30.273 29.762 -0.015 0.000 1.375 98 H HN 0.086 nan 8.280 nan 0.000 0.582 99 K N 0.033 120.472 120.400 0.065 0.000 3.071 99 K HA -0.178 4.142 4.320 0.000 0.000 0.265 99 K C 0.102 176.722 176.600 0.033 0.000 1.060 99 K CA 0.457 56.762 56.287 0.029 0.000 0.767 99 K CB -1.630 30.874 32.500 0.007 0.000 1.241 99 K HN 0.395 nan 8.250 nan 0.000 0.486 100 M N 0.359 119.985 119.600 0.044 0.000 2.288 100 M HA 0.239 4.719 4.480 0.000 0.000 0.334 100 M C 0.833 177.141 176.300 0.014 0.000 1.150 100 M CA -0.677 54.638 55.300 0.026 0.000 1.118 100 M CB 0.932 33.543 32.600 0.019 0.000 1.501 100 M HN 0.210 nan 8.290 nan 0.000 0.462 101 L N 2.540 123.773 121.223 0.017 0.000 2.565 101 L HA 0.116 4.456 4.340 0.000 0.000 0.275 101 L C -0.097 176.784 176.870 0.018 0.000 1.137 101 L CA -0.274 54.576 54.840 0.017 0.000 0.915 101 L CB 0.241 42.328 42.059 0.046 0.000 1.232 101 L HN 0.775 nan 8.230 nan 0.000 0.473 102 A N 7.591 130.414 122.820 0.004 0.000 2.582 102 A HA 0.342 4.662 4.320 0.000 0.000 0.336 102 A C -0.249 177.331 177.584 -0.007 0.000 1.445 102 A CA -0.489 51.545 52.037 -0.006 0.000 0.997 102 A CB 0.118 19.112 19.000 -0.010 0.000 1.148 102 A HN 0.767 nan 8.150 nan 0.000 0.514 103 I N 1.793 122.360 120.570 -0.005 0.000 2.325 103 I HA 0.293 4.463 4.170 0.000 0.000 0.291 103 I C 0.039 176.125 176.117 -0.052 0.000 1.019 103 I CA -0.340 60.955 61.300 -0.008 0.000 1.302 103 I CB 0.916 38.933 38.000 0.028 0.000 1.401 103 I HN 0.701 nan 8.210 nan 0.000 0.485 104 Q N 7.364 127.134 119.800 -0.051 0.000 2.235 104 Q HA 0.355 4.695 4.340 0.000 0.000 0.250 104 Q C -0.779 175.165 176.000 -0.093 0.000 0.909 104 Q CA -0.765 54.993 55.803 -0.075 0.000 0.910 104 Q CB 1.304 30.003 28.738 -0.065 0.000 1.223 104 Q HN 0.697 nan 8.270 nan 0.000 0.432 105 R N 2.984 123.402 120.500 -0.138 0.000 2.460 105 R HA 0.532 4.872 4.340 0.000 0.000 0.303 105 R C -1.642 174.477 176.300 -0.302 0.000 0.968 105 R CA -0.612 55.380 56.100 -0.181 0.000 0.889 105 R CB 0.855 31.051 30.300 -0.173 0.000 1.123 105 R HN 0.500 nan 8.270 nan 0.000 0.455 106 L N 4.360 125.420 121.223 -0.272 0.000 2.431 106 L HA 0.503 4.843 4.340 0.000 0.000 0.266 106 L C -1.817 174.971 176.870 -0.137 0.000 0.978 106 L CA -0.451 54.225 54.840 -0.274 0.000 0.822 106 L CB 1.724 43.731 42.059 -0.087 0.000 1.310 106 L HN 0.460 nan 8.230 nan 0.000 0.409 107 F N 5.340 125.323 119.950 0.054 0.000 2.385 107 F HA 0.450 4.977 4.527 0.000 0.000 0.360 107 F C 0.376 176.210 175.800 0.058 0.000 1.122 107 F CA -1.136 56.895 58.000 0.051 0.000 1.090 107 F CB 1.143 40.170 39.000 0.045 0.000 1.150 107 F HN 0.249 nan 8.300 nan 0.000 0.472 108 M N 5.296 125.036 119.600 0.235 0.000 3.254 108 M HA 0.130 4.610 4.480 0.000 0.000 0.257 108 M C 1.023 177.394 176.300 0.119 0.000 1.490 108 M CA 0.496 55.885 55.300 0.149 0.000 1.620 108 M CB -0.658 31.996 32.600 0.090 0.000 1.157 108 M HN 0.681 nan 8.290 nan 0.000 0.541 109 I N 0.456 121.106 120.570 0.133 0.000 2.385 109 I HA -0.086 4.084 4.170 0.000 0.000 0.244 109 I C 0.767 176.924 176.117 0.067 0.000 1.089 109 I CA 0.939 62.294 61.300 0.091 0.000 1.410 109 I CB 0.239 38.301 38.000 0.104 0.000 1.117 109 I HN 0.481 nan 8.210 nan 0.000 0.429 110 D N -1.700 118.749 120.400 0.082 0.000 2.759 110 D HA 0.062 4.702 4.640 0.000 0.000 0.321 110 D C 0.554 176.916 176.300 0.103 0.000 1.267 110 D CA 0.108 54.149 54.000 0.068 0.000 0.933 110 D CB 0.627 41.461 40.800 0.057 0.000 1.431 110 D HN -0.035 nan 8.370 nan 0.000 0.504 111 S N -0.582 115.175 115.700 0.095 0.000 2.382 111 S HA -0.198 4.272 4.470 0.000 0.000 0.228 111 S C 1.915 176.616 174.600 0.169 0.000 1.027 111 S CA 1.835 60.130 58.200 0.158 0.000 0.991 111 S CB -0.632 62.636 63.200 0.114 0.000 0.823 111 S HN 0.478 nan 8.310 nan 0.000 0.469 112 S N 1.629 117.392 115.700 0.104 0.000 2.399 112 S HA 0.055 4.525 4.470 0.000 0.000 0.231 112 S C 2.021 176.666 174.600 0.074 0.000 1.022 112 S CA 1.144 59.389 58.200 0.075 0.000 0.983 112 S CB -0.811 62.423 63.200 0.055 0.000 0.803 112 S HN 0.802 nan 8.310 nan 0.000 0.480 113 A N -0.361 122.519 122.820 0.100 0.000 1.970 113 A HA 0.075 4.395 4.320 0.000 0.000 0.216 113 A C 1.927 179.579 177.584 0.114 0.000 1.170 113 A CA 1.178 53.274 52.037 0.098 0.000 0.645 113 A CB -0.866 18.206 19.000 0.121 0.000 0.816 113 A HN 0.745 nan 8.150 nan 0.000 0.447 114 Y N 1.524 121.840 120.300 0.025 0.000 2.184 114 Y HA -0.161 4.389 4.550 0.000 0.000 0.290 114 Y C 2.042 177.948 175.900 0.010 0.000 1.129 114 Y CA 1.944 60.055 58.100 0.018 0.000 1.144 114 Y CB -0.288 38.185 38.460 0.021 0.000 0.995 114 Y HN 0.303 nan 8.280 nan 0.000 0.513 115 N N 0.699 119.316 118.700 -0.139 0.000 2.084 115 N HA -0.150 4.590 4.740 0.000 0.000 0.190 115 N C 1.700 177.110 175.510 -0.167 0.000 1.030 115 N CA 1.807 54.727 53.050 -0.216 0.000 0.849 115 N CB -0.382 38.076 38.487 -0.047 0.000 1.012 115 N HN 0.394 nan 8.380 nan 0.000 0.423 116 K N 0.140 120.491 120.400 -0.082 0.000 2.097 116 K HA -0.024 4.296 4.320 0.000 0.000 0.206 116 K C 2.066 178.617 176.600 -0.083 0.000 1.049 116 K CA 1.138 57.388 56.287 -0.062 0.000 0.933 116 K CB -0.336 32.150 32.500 -0.024 0.000 0.717 116 K HN 0.218 nan 8.250 nan 0.000 0.442 117 G N 1.244 109.986 108.800 -0.095 0.000 2.453 117 G HA2 -0.248 3.712 3.960 0.000 0.000 0.215 117 G HA3 -0.248 3.712 3.960 0.000 0.000 0.215 117 G C 1.617 176.440 174.900 -0.129 0.000 1.201 117 G CA 1.299 46.344 45.100 -0.093 0.000 0.784 117 G HN 0.259 nan 8.290 nan 0.000 0.545 118 V N -0.878 118.900 119.914 -0.227 0.000 2.626 118 V HA 0.136 4.256 4.120 0.000 0.000 0.252 118 V C 2.882 178.892 176.094 -0.140 0.000 1.067 118 V CA 1.827 64.000 62.300 -0.211 0.000 1.081 118 V CB -0.936 30.679 31.823 -0.347 0.000 0.686 118 V HN 0.422 nan 8.190 nan 0.000 0.468 119 A N 0.634 123.375 122.820 -0.132 0.000 1.898 119 A HA -0.071 4.249 4.320 0.000 0.000 0.216 119 A C 2.151 179.696 177.584 -0.065 0.000 1.181 119 A CA 2.065 54.050 52.037 -0.086 0.000 0.620 119 A CB -0.650 18.305 19.000 -0.075 0.000 0.819 119 A HN 0.554 nan 8.150 nan 0.000 0.442 120 L N -0.187 120.997 121.223 -0.065 0.000 2.056 120 L HA -0.028 4.312 4.340 0.000 0.000 0.207 120 L C 2.227 179.067 176.870 -0.050 0.000 1.078 120 L CA 1.477 56.285 54.840 -0.052 0.000 0.749 120 L CB -0.386 41.642 42.059 -0.052 0.000 0.901 120 L HN 0.425 nan 8.230 nan 0.000 0.433 121 I N -0.897 119.638 120.570 -0.058 0.000 2.163 121 I HA -0.341 3.829 4.170 0.000 0.000 0.243 121 I C 2.538 178.631 176.117 -0.040 0.000 1.085 121 I CA 1.465 62.735 61.300 -0.049 0.000 1.347 121 I CB -0.245 37.724 38.000 -0.052 0.000 1.044 121 I HN 0.362 nan 8.210 nan 0.000 0.408 122 Q N 1.197 120.970 119.800 -0.045 0.000 2.084 122 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 122 Q C 2.158 178.140 176.000 -0.029 0.000 0.978 122 Q CA 1.829 57.611 55.803 -0.035 0.000 0.844 122 Q CB -0.144 28.570 28.738 -0.040 0.000 0.898 122 Q HN 0.316 nan 8.270 nan 0.000 0.426 123 K N -0.619 119.761 120.400 -0.032 0.000 2.001 123 K HA -0.108 4.212 4.320 0.000 0.000 0.208 123 K C 1.760 178.345 176.600 -0.024 0.000 1.048 123 K CA 1.698 57.968 56.287 -0.027 0.000 0.932 123 K CB -0.040 32.443 32.500 -0.028 0.000 0.715 123 K HN 0.292 nan 8.250 nan 0.000 0.437 124 V N -1.768 118.130 119.914 -0.027 0.000 3.354 124 V HA 0.080 4.200 4.120 0.000 0.000 0.258 124 V C -0.021 176.060 176.094 -0.022 0.000 1.159 124 V CA -0.097 62.188 62.300 -0.024 0.000 1.125 124 V CB 0.009 31.816 31.823 -0.026 0.000 0.774 124 V HN 0.320 nan 8.190 nan 0.000 0.464 125 Q N 0.965 120.751 119.800 -0.023 0.000 2.430 125 Q HA -0.113 4.227 4.340 0.000 0.000 0.365 125 Q C -2.221 173.767 176.000 -0.020 0.000 1.399 125 Q CA 1.072 56.863 55.803 -0.020 0.000 1.050 125 Q CB -1.354 27.374 28.738 -0.016 0.000 1.201 125 Q HN 0.651 nan 8.270 nan 0.000 0.320 126 P HA 0.122 nan 4.420 nan 0.000 0.276 126 P C 0.033 177.321 177.300 -0.020 0.000 1.252 126 P CA -0.224 62.863 63.100 -0.022 0.000 0.802 126 P CB 0.592 32.276 31.700 -0.026 0.000 1.035 127 D N -0.937 119.452 120.400 -0.018 0.000 2.263 127 D HA -0.021 4.619 4.640 0.000 0.000 0.208 127 D C 0.536 176.825 176.300 -0.017 0.000 0.971 127 D CA 1.281 55.267 54.000 -0.023 0.000 0.867 127 D CB 0.010 40.795 40.800 -0.025 0.000 0.929 127 D HN 0.301 nan 8.370 nan 0.000 0.492 128 C N -0.324 118.974 119.300 -0.002 0.000 3.312 128 C HA 0.548 5.008 4.460 0.000 0.000 0.332 128 C C -1.887 173.104 174.990 0.001 0.000 1.340 128 C CA -1.034 57.994 59.018 0.017 0.000 1.265 128 C CB 0.712 28.503 27.740 0.085 0.000 1.563 128 C HN 0.222 nan 8.230 nan 0.000 0.471 129 I N 1.811 122.381 120.570 -0.000 0.000 2.517 129 I HA 0.476 4.646 4.170 0.000 0.000 0.280 129 I C -0.347 175.764 176.117 -0.011 0.000 1.061 129 I CA -0.275 61.017 61.300 -0.014 0.000 1.091 129 I CB 1.328 39.319 38.000 -0.015 0.000 1.205 129 I HN 0.661 nan 8.210 nan 0.000 0.459 130 E N 5.134 125.322 120.200 -0.020 0.000 2.290 130 E HA 0.340 4.690 4.350 0.000 0.000 0.277 130 E C -1.405 175.203 176.600 0.014 0.000 1.035 130 E CA -0.571 55.824 56.400 -0.008 0.000 0.873 130 E CB 1.244 30.938 29.700 -0.010 0.000 1.029 130 E HN 0.527 nan 8.360 nan 0.000 0.419 131 L N 5.306 126.551 121.223 0.036 0.000 2.307 131 L HA 0.400 4.740 4.340 0.000 0.000 0.284 131 L C -1.067 175.866 176.870 0.106 0.000 1.023 131 L CA -0.377 54.504 54.840 0.068 0.000 0.810 131 L CB 1.410 43.503 42.059 0.057 0.000 1.231 131 L HN 0.519 nan 8.230 nan 0.000 0.423 132 L N 6.382 127.712 121.223 0.178 0.000 2.386 132 L HA 0.677 5.017 4.340 0.000 0.000 0.271 132 L C -2.155 174.819 176.870 0.174 0.000 0.993 132 L CA -1.259 53.702 54.840 0.201 0.000 0.819 132 L CB 2.015 44.269 42.059 0.325 0.000 1.294 132 L HN 0.435 nan 8.230 nan 0.000 0.414 133 P HA 0.189 nan 4.420 nan 0.000 0.279 133 P C 0.268 177.600 177.300 0.053 0.000 1.282 133 P CA -0.406 62.730 63.100 0.060 0.000 0.788 133 P CB 0.918 32.635 31.700 0.029 0.000 1.139 134 G N -0.453 108.371 108.800 0.039 0.000 2.986 134 G HA2 0.057 4.017 3.960 0.000 0.000 0.213 134 G HA3 0.057 4.017 3.960 0.000 0.000 0.213 134 G C 1.128 176.040 174.900 0.020 0.000 1.156 134 G CA -0.109 45.009 45.100 0.030 0.000 0.763 134 G HN 0.587 nan 8.290 nan 0.000 0.547 135 I N -1.566 119.014 120.570 0.017 0.000 3.855 135 I HA 0.482 4.652 4.170 0.000 0.000 0.327 135 I C -0.344 175.777 176.117 0.006 0.000 1.359 135 I CA -0.216 61.090 61.300 0.011 0.000 1.142 135 I CB 0.091 38.096 38.000 0.008 0.000 1.041 135 I HN -0.132 nan 8.210 nan 0.000 0.403 136 I N 2.839 123.413 120.570 0.007 0.000 2.503 136 I HA 0.329 4.499 4.170 0.000 0.000 0.277 136 I C -1.867 174.249 176.117 -0.002 0.000 1.078 136 I CA -1.546 59.753 61.300 -0.001 0.000 1.184 136 I CB 1.055 39.051 38.000 -0.007 0.000 1.353 136 I HN -0.110 nan 8.210 nan 0.000 0.490 137 P HA -0.074 nan 4.420 nan 0.000 0.225 137 P C 1.358 178.656 177.300 -0.003 0.000 1.156 137 P CA 0.856 63.957 63.100 0.001 0.000 0.787 137 P CB 0.449 32.151 31.700 0.004 0.000 0.802 138 E N -0.247 119.946 120.200 -0.012 0.000 2.072 138 E HA -0.177 4.173 4.350 0.000 0.000 0.191 138 E C 1.991 178.570 176.600 -0.034 0.000 0.985 138 E CA 0.936 57.324 56.400 -0.020 0.000 0.801 138 E CB -0.198 29.487 29.700 -0.025 0.000 0.750 138 E HN 0.121 nan 8.360 nan 0.000 0.452 139 Q N -0.278 119.493 119.800 -0.048 0.000 2.311 139 Q HA -0.052 4.288 4.340 0.000 0.000 0.203 139 Q C 2.208 178.193 176.000 -0.025 0.000 0.954 139 Q CA 0.555 56.312 55.803 -0.077 0.000 0.885 139 Q CB 0.261 28.936 28.738 -0.105 0.000 0.963 139 Q HN 0.254 nan 8.270 nan 0.000 0.471 140 V N 0.807 120.719 119.914 -0.003 0.000 2.453 140 V HA -0.221 3.899 4.120 0.000 0.000 0.247 140 V C 2.342 178.448 176.094 0.021 0.000 1.048 140 V CA 1.640 63.949 62.300 0.015 0.000 1.049 140 V CB -0.347 31.484 31.823 0.012 0.000 0.672 140 V HN 0.358 nan 8.190 nan 0.000 0.457 141 Q N -0.462 119.347 119.800 0.015 0.000 2.230 141 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 141 Q C 2.301 178.321 176.000 0.033 0.000 0.963 141 Q CA 1.120 56.937 55.803 0.024 0.000 0.866 141 Q CB 0.060 28.809 28.738 0.018 0.000 0.931 141 Q HN 0.549 nan 8.270 nan 0.000 0.452 142 K N -0.165 120.249 120.400 0.023 0.000 2.026 142 K HA -0.118 4.202 4.320 0.000 0.000 0.208 142 K C 2.048 178.703 176.600 0.092 0.000 1.048 142 K CA 1.238 57.550 56.287 0.042 0.000 0.929 142 K CB -0.012 32.483 32.500 -0.010 0.000 0.713 142 K HN 0.304 nan 8.250 nan 0.000 0.439 143 M N 0.531 120.189 119.600 0.097 0.000 2.254 143 M HA -0.106 4.374 4.480 0.000 0.000 0.265 143 M C 2.292 178.638 176.300 0.077 0.000 1.066 143 M CA 1.557 56.928 55.300 0.119 0.000 1.123 143 M CB -0.533 32.141 32.600 0.123 0.000 1.388 143 M HN 0.292 nan 8.290 nan 0.000 0.425 144 T N -2.052 112.537 114.554 0.058 0.000 2.904 144 T HA -0.128 4.222 4.350 0.000 0.000 0.267 144 T C 1.632 176.411 174.700 0.132 0.000 1.059 144 T CA 0.918 63.049 62.100 0.051 0.000 1.137 144 T CB -0.281 68.604 68.868 0.029 0.000 0.879 144 T HN 0.444 nan 8.240 nan 0.000 0.467 145 Q N -0.087 119.779 119.800 0.111 0.000 2.398 145 Q HA 0.169 4.509 4.340 0.000 0.000 0.204 145 Q C 2.308 178.361 176.000 0.089 0.000 0.932 145 Q CA 0.294 56.161 55.803 0.106 0.000 0.916 145 Q CB 0.116 28.898 28.738 0.073 0.000 1.024 145 Q HN 0.355 nan 8.270 nan 0.000 0.504 146 K N 0.129 120.584 120.400 0.092 0.000 2.076 146 K HA 0.026 4.347 4.320 0.000 0.000 0.204 146 K C 0.139 176.780 176.600 0.068 0.000 1.051 146 K CA 0.603 56.939 56.287 0.081 0.000 0.949 146 K CB 0.270 32.833 32.500 0.104 0.000 0.726 146 K HN 0.027 nan 8.250 nan 0.000 0.443 147 L N 0.038 121.306 121.223 0.076 0.000 2.516 147 L HA 0.178 4.518 4.340 0.000 0.000 0.267 147 L C -0.783 176.144 176.870 0.095 0.000 0.957 147 L CA -0.411 54.471 54.840 0.069 0.000 0.860 147 L CB 1.728 43.807 42.059 0.032 0.000 1.265 147 L HN 0.042 nan 8.230 nan 0.000 0.403 148 H N 4.744 123.818 119.070 0.008 0.000 2.989 148 H HA 0.455 5.011 4.556 0.000 0.000 0.284 148 H C -0.494 174.836 175.328 0.004 0.000 1.440 148 H CA 0.228 56.280 56.048 0.007 0.000 1.209 148 H CB -0.475 29.290 29.762 0.004 0.000 1.453 148 H HN 0.431 nan 8.280 nan 0.000 0.550 149 I N 3.045 123.573 120.570 -0.071 0.000 2.331 149 I HA 0.229 4.399 4.170 0.000 0.000 0.292 149 I C -1.940 174.097 176.117 -0.134 0.000 0.998 149 I CA -2.226 59.021 61.300 -0.088 0.000 1.267 149 I CB 1.496 39.475 38.000 -0.036 0.000 1.386 149 I HN 0.265 nan 8.210 nan 0.000 0.476 150 P HA 0.078 nan 4.420 nan 0.000 0.271 150 P C -0.471 176.804 177.300 -0.042 0.000 1.216 150 P CA -0.098 62.930 63.100 -0.121 0.000 0.771 150 P CB 1.021 32.670 31.700 -0.084 0.000 0.864 151 V N 1.618 121.512 119.914 -0.034 0.000 2.966 151 V HA 0.599 4.719 4.120 0.000 0.000 0.317 151 V C -0.099 175.988 176.094 -0.010 0.000 1.070 151 V CA -0.778 61.515 62.300 -0.011 0.000 1.008 151 V CB 1.436 33.256 31.823 -0.005 0.000 1.070 151 V HN 0.252 nan 8.190 nan 0.000 0.457 152 I N 1.932 122.489 120.570 -0.021 0.000 2.509 152 I HA 0.714 4.884 4.170 0.000 0.000 0.293 152 I C 0.357 176.458 176.117 -0.026 0.000 1.020 152 I CA -0.725 60.542 61.300 -0.054 0.000 1.088 152 I CB 1.316 39.251 38.000 -0.109 0.000 1.267 152 I HN 0.966 nan 8.210 nan 0.000 0.430 153 A N 4.190 126.995 122.820 -0.026 0.000 2.290 153 A HA 0.829 5.149 4.320 0.000 0.000 0.310 153 A C 0.235 177.824 177.584 0.009 0.000 1.202 153 A CA -0.296 51.742 52.037 0.001 0.000 0.837 153 A CB 0.822 19.822 19.000 -0.000 0.000 1.139 153 A HN 0.942 nan 8.150 nan 0.000 0.509 154 G N 0.204 109.027 108.800 0.038 0.000 2.620 154 G HA2 0.747 4.707 3.960 0.000 0.000 0.301 154 G HA3 0.747 4.707 3.960 0.000 0.000 0.301 154 G C -0.030 174.911 174.900 0.067 0.000 1.347 154 G CA -0.009 45.124 45.100 0.055 0.000 0.971 154 G HN 2.191 nan 8.290 nan 0.000 0.488 155 G N -0.417 108.422 108.800 0.064 0.000 3.019 155 G HA2 0.213 4.173 3.960 0.000 0.000 0.686 155 G HA3 0.213 4.173 3.960 0.000 0.000 0.686 155 G C 0.436 175.359 174.900 0.038 0.000 1.056 155 G CA -0.210 44.924 45.100 0.056 0.000 0.774 155 G HN 1.894 nan 8.290 nan 0.000 0.583 156 L N -0.133 121.108 121.223 0.031 0.000 4.291 156 L HA -0.209 4.131 4.340 0.000 0.000 0.413 156 L C 0.855 177.735 176.870 0.017 0.000 1.162 156 L CA 0.503 55.353 54.840 0.017 0.000 0.961 156 L CB -1.272 40.791 42.059 0.008 0.000 2.095 156 L HN 0.661 nan 8.230 nan 0.000 0.838 157 I N 0.430 121.014 120.570 0.024 0.000 2.452 157 I HA 0.025 4.195 4.170 0.000 0.000 0.287 157 I C 1.482 177.606 176.117 0.011 0.000 1.079 157 I CA 0.858 62.170 61.300 0.021 0.000 1.387 157 I CB 0.871 38.889 38.000 0.030 0.000 1.404 157 I HN 0.125 nan 8.210 nan 0.000 0.522 158 E N 2.416 122.619 120.200 0.006 0.000 2.354 158 E HA 0.073 4.423 4.350 0.000 0.000 0.203 158 E C 0.327 176.928 176.600 0.001 0.000 0.841 158 E CA 0.357 56.755 56.400 -0.003 0.000 1.046 158 E CB 0.649 30.346 29.700 -0.005 0.000 1.040 158 E HN 0.741 nan 8.360 nan 0.000 0.504 159 T N -2.298 112.262 114.554 0.010 0.000 2.940 159 T HA 0.316 4.666 4.350 0.000 0.000 0.288 159 T C 0.911 175.631 174.700 0.034 0.000 1.045 159 T CA -0.652 61.459 62.100 0.018 0.000 1.018 159 T CB 1.818 70.695 68.868 0.014 0.000 1.151 159 T HN -0.242 nan 8.240 nan 0.000 0.529 160 S N 0.206 115.934 115.700 0.047 0.000 2.447 160 S HA -0.056 4.414 4.470 0.000 0.000 0.233 160 S C 1.748 176.386 174.600 0.063 0.000 1.006 160 S CA 0.965 59.210 58.200 0.075 0.000 0.957 160 S CB -0.454 62.797 63.200 0.086 0.000 0.773 160 S HN 0.805 nan 8.310 nan 0.000 0.507 161 E N 1.996 122.220 120.200 0.041 0.000 2.023 161 E HA -0.178 4.172 4.350 0.000 0.000 0.196 161 E C 2.183 178.801 176.600 0.030 0.000 1.003 161 E CA 1.383 57.803 56.400 0.033 0.000 0.809 161 E CB -0.292 29.421 29.700 0.022 0.000 0.755 161 E HN 0.555 nan 8.360 nan 0.000 0.449 162 Q N -0.136 119.679 119.800 0.024 0.000 2.364 162 Q HA -0.084 4.256 4.340 0.000 0.000 0.207 162 Q C 2.078 178.089 176.000 0.018 0.000 0.970 162 Q CA 0.888 56.702 55.803 0.019 0.000 0.888 162 Q CB 0.116 28.863 28.738 0.015 0.000 0.951 162 Q HN 0.158 nan 8.270 nan 0.000 0.469 163 V N 1.219 121.147 119.914 0.024 0.000 2.379 163 V HA -0.215 3.905 4.120 0.000 0.000 0.245 163 V C 1.555 177.655 176.094 0.011 0.000 1.044 163 V CA 1.655 63.961 62.300 0.010 0.000 1.036 163 V CB -0.415 31.413 31.823 0.009 0.000 0.664 163 V HN 0.379 nan 8.190 nan 0.000 0.453 164 N N 0.553 119.272 118.700 0.033 0.000 2.171 164 N HA -0.134 4.606 4.740 0.000 0.000 0.184 164 N C 1.948 177.474 175.510 0.026 0.000 1.021 164 N CA 1.325 54.398 53.050 0.038 0.000 0.854 164 N CB -0.390 38.131 38.487 0.056 0.000 0.994 164 N HN 0.665 nan 8.380 nan 0.000 0.426 165 Q N 0.205 120.018 119.800 0.021 0.000 2.084 165 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 165 Q C 1.941 177.949 176.000 0.013 0.000 0.978 165 Q CA 1.127 56.940 55.803 0.017 0.000 0.844 165 Q CB -0.480 28.266 28.738 0.014 0.000 0.898 165 Q HN 0.114 nan 8.270 nan 0.000 0.426 166 V N 0.955 120.875 119.914 0.010 0.000 2.548 166 V HA -0.159 3.961 4.120 0.000 0.000 0.249 166 V C 1.956 178.053 176.094 0.004 0.000 1.055 166 V CA 1.140 63.444 62.300 0.007 0.000 1.065 166 V CB -0.186 31.640 31.823 0.005 0.000 0.681 166 V HN 0.346 nan 8.190 nan 0.000 0.462 167 I N 0.148 120.720 120.570 0.003 0.000 2.353 167 I HA -0.116 4.054 4.170 0.000 0.000 0.248 167 I C 2.510 178.634 176.117 0.012 0.000 1.119 167 I CA 1.293 62.593 61.300 0.001 0.000 1.417 167 I CB -0.421 37.574 38.000 -0.007 0.000 1.078 167 I HN 0.342 nan 8.210 nan 0.000 0.421 168 A N -0.559 122.271 122.820 0.017 0.000 2.121 168 A HA -0.092 4.228 4.320 0.000 0.000 0.218 168 A C 2.205 179.802 177.584 0.021 0.000 1.154 168 A CA 1.305 53.355 52.037 0.021 0.000 0.679 168 A CB -0.353 18.660 19.000 0.022 0.000 0.795 168 A HN 0.339 nan 8.150 nan 0.000 0.458 169 S N -1.605 114.105 115.700 0.017 0.000 2.605 169 S HA 0.381 4.851 4.470 0.000 0.000 0.217 169 S C 1.258 175.871 174.600 0.022 0.000 0.958 169 S CA 0.718 58.929 58.200 0.018 0.000 0.919 169 S CB 0.212 63.419 63.200 0.013 0.000 0.780 169 S HN 1.409 nan 8.310 nan 0.000 0.507 170 G N 0.807 109.619 108.800 0.020 0.000 2.205 170 G HA2 -0.078 3.882 3.960 0.000 0.000 0.180 170 G HA3 -0.078 3.882 3.960 0.000 0.000 0.180 170 G C 0.091 174.991 174.900 0.001 0.000 1.004 170 G CA -0.326 44.785 45.100 0.019 0.000 0.670 170 G HN 0.706 nan 8.290 nan 0.000 0.496 171 A N 0.031 122.850 122.820 -0.001 0.000 2.409 171 A HA 0.740 5.060 4.320 0.000 0.000 0.262 171 A C 1.291 178.870 177.584 -0.008 0.000 1.113 171 A CA 0.150 52.181 52.037 -0.009 0.000 0.790 171 A CB 0.380 19.372 19.000 -0.013 0.000 1.046 171 A HN 0.525 nan 8.150 nan 0.000 0.496 172 I N 1.582 122.151 120.570 -0.002 0.000 2.584 172 I HA 0.145 4.315 4.170 0.000 0.000 0.255 172 I C 1.312 177.430 176.117 0.001 0.000 1.145 172 I CA 1.994 63.308 61.300 0.025 0.000 1.462 172 I CB -0.101 37.945 38.000 0.077 0.000 1.102 172 I HN 0.744 nan 8.210 nan 0.000 0.433 173 A N -1.030 121.753 122.820 -0.061 0.000 2.593 173 A HA 0.777 5.097 4.320 0.000 0.000 0.290 173 A C -1.480 176.029 177.584 -0.125 0.000 1.126 173 A CA -0.480 51.474 52.037 -0.138 0.000 0.695 173 A CB 1.421 20.229 19.000 -0.319 0.000 1.290 173 A HN -0.242 nan 8.150 nan 0.000 0.414 174 V N 1.872 121.713 119.914 -0.122 0.000 2.409 174 V HA 0.480 4.600 4.120 0.000 0.000 0.290 174 V C 0.162 176.217 176.094 -0.065 0.000 1.017 174 V CA -0.142 62.112 62.300 -0.076 0.000 0.841 174 V CB 1.545 33.340 31.823 -0.047 0.000 1.003 174 V HN 1.101 nan 8.190 nan 0.000 0.426 175 T N 1.090 115.610 114.554 -0.057 0.000 2.832 175 T HA 0.614 4.964 4.350 0.000 0.000 0.296 175 T C -0.064 174.665 174.700 0.048 0.000 0.968 175 T CA -0.411 61.677 62.100 -0.021 0.000 1.107 175 T CB 1.557 70.408 68.868 -0.028 0.000 0.916 175 T HN 0.727 nan 8.240 nan 0.000 0.517 176 T N 0.238 114.861 114.554 0.115 0.000 2.942 176 T HA 0.458 4.808 4.350 0.000 0.000 0.327 176 T C 0.666 175.568 174.700 0.338 0.000 1.360 176 T CA -0.128 62.079 62.100 0.179 0.000 1.055 176 T CB 1.411 70.371 68.868 0.153 0.000 1.261 176 T HN 0.814 nan 8.240 nan 0.000 0.485 177 S N 2.978 118.841 115.700 0.273 0.000 2.524 177 S HA 0.197 4.667 4.470 0.000 0.000 0.215 177 S C 0.631 175.291 174.600 0.099 0.000 0.986 177 S CA -0.169 58.261 58.200 0.384 0.000 0.911 177 S CB -0.274 63.110 63.200 0.307 0.000 0.805 177 S HN 0.657 nan 8.310 nan 0.000 0.501 178 N N 2.816 121.497 118.700 -0.033 0.000 2.414 178 N HA 0.089 4.829 4.740 0.000 0.000 0.268 178 N C 0.628 175.723 175.510 -0.691 0.000 1.286 178 N CA 0.263 53.176 53.050 -0.229 0.000 0.896 178 N CB 0.798 39.220 38.487 -0.109 0.000 1.093 178 N HN 0.429 nan 8.380 nan 0.000 0.480 179 K N 2.571 122.527 120.400 -0.740 0.000 1.991 179 K HA -0.061 4.259 4.320 0.000 0.000 0.207 179 K C 0.704 176.708 176.600 -0.992 0.000 1.045 179 K CA 1.238 56.768 56.287 -1.261 0.000 0.937 179 K CB -0.079 32.045 32.500 -0.627 0.000 0.720 179 K HN 0.643 nan 8.250 nan 0.000 0.438 180 H N -0.348 118.463 119.070 -0.431 0.000 2.543 180 H HA 0.073 4.629 4.556 0.000 0.000 0.269 180 H C 0.004 175.260 175.328 -0.121 0.000 1.005 180 H CA 0.335 56.260 56.048 -0.206 0.000 1.146 180 H CB 0.119 29.811 29.762 -0.117 0.000 1.353 180 H HN 0.130 nan 8.280 nan 0.000 0.595 181 L N -3.279 117.875 121.223 -0.115 0.000 2.848 181 L HA 0.232 4.572 4.340 0.000 0.000 0.240 181 L C 0.633 177.585 176.870 0.136 0.000 1.232 181 L CA -0.368 54.481 54.840 0.016 0.000 1.031 181 L CB -0.414 41.663 42.059 0.030 0.000 1.338 181 L HN 0.091 nan 8.230 nan 0.000 0.509 182 W N 0.245 121.552 121.300 0.012 0.000 2.630 182 W HA 0.216 4.876 4.660 0.000 0.000 0.271 182 W C 2.079 178.607 176.519 0.015 0.000 1.244 182 W CA 0.333 57.678 57.345 -0.000 0.000 1.353 182 W CB -0.046 29.391 29.460 -0.038 0.000 1.080 182 W HN 0.384 nan 8.180 nan 0.000 0.594 183 E N -0.334 119.995 120.200 0.215 0.000 2.400 183 E HA 0.071 4.421 4.350 0.000 0.000 0.195 183 E C 2.346 179.020 176.600 0.123 0.000 1.012 183 E CA 0.991 57.477 56.400 0.143 0.000 0.875 183 E CB -0.303 29.460 29.700 0.106 0.000 0.859 183 E HN 0.060 nan 8.360 nan 0.000 0.498 184 G N -0.425 108.455 108.800 0.133 0.000 2.421 184 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 184 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 184 G C 0.825 175.786 174.900 0.102 0.000 1.143 184 G CA 0.369 45.533 45.100 0.106 0.000 0.784 184 G HN 0.258 nan 8.290 nan 0.000 0.541 185 H N 0.000 119.113 119.070 0.071 0.000 2.539 185 H HA 0.000 4.556 4.556 0.000 0.000 0.296 185 H CA 0.000 56.083 56.048 0.059 0.000 1.023 185 H CB 0.000 29.800 29.762 0.063 0.000 1.292 185 H HN 0.000 nan 8.280 nan 0.000 0.496