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_A 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 0.000 176.833 176.870 -0.062 0.000 1.165 1 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 1 L CB 0.000 42.032 42.059 -0.046 0.000 0.961 2 E N 2.126 122.287 120.200 -0.065 0.000 2.392 2 E HA 0.365 4.715 4.350 0.000 0.000 0.256 2 E C -0.270 176.233 176.600 -0.162 0.000 1.145 2 E CA -0.572 55.774 56.400 -0.091 0.000 0.929 2 E CB 1.364 31.026 29.700 -0.064 0.000 0.998 2 E HN 0.364 nan 8.360 nan 0.000 0.442 3 L N 3.551 124.634 121.223 -0.233 0.000 2.453 3 L HA 0.020 4.361 4.340 0.000 0.000 0.272 3 L C -1.156 175.357 176.870 -0.594 0.000 1.182 3 L CA -1.221 53.344 54.840 -0.459 0.000 0.858 3 L CB 0.339 42.064 42.059 -0.556 0.000 1.120 3 L HN 0.398 nan 8.230 nan 0.000 0.474 4 P HA -0.198 nan 4.420 nan 0.000 0.222 4 P C 0.216 177.308 177.300 -0.347 0.000 1.142 4 P CA 1.296 64.143 63.100 -0.421 0.000 0.788 4 P CB -0.156 31.388 31.700 -0.260 0.000 0.767 5 F N -0.649 119.148 119.950 -0.255 0.000 2.640 5 F HA 0.458 4.985 4.527 0.000 0.000 0.331 5 F C 0.318 176.062 175.800 -0.092 0.000 1.200 5 F CA -1.370 56.521 58.000 -0.181 0.000 1.278 5 F CB -0.908 37.892 39.000 -0.334 0.000 1.571 5 F HN -0.325 nan 8.300 nan 0.000 0.576 6 S N 0.834 116.552 115.700 0.030 0.000 2.562 6 S HA 0.196 4.667 4.470 0.000 0.000 0.275 6 S C 0.653 175.291 174.600 0.064 0.000 1.281 6 S CA -0.702 57.520 58.200 0.037 0.000 1.045 6 S CB 0.455 63.653 63.200 -0.004 0.000 0.962 6 S HN 0.786 nan 8.310 nan 0.000 0.503 7 N N 0.667 119.402 118.700 0.059 0.000 2.714 7 N HA -0.210 4.530 4.740 0.000 0.000 0.250 7 N C -0.393 175.157 175.510 0.066 0.000 1.117 7 N CA 0.533 53.617 53.050 0.057 0.000 0.719 7 N CB -0.497 38.019 38.487 0.047 0.000 1.081 7 N HN 0.645 nan 8.380 nan 0.000 0.557 8 Q N 0.028 119.876 119.800 0.080 0.000 2.363 8 Q HA 0.384 4.724 4.340 0.000 0.000 0.265 8 Q C -0.096 175.916 176.000 0.019 0.000 1.032 8 Q CA -0.475 55.368 55.803 0.067 0.000 0.746 8 Q CB 1.116 29.925 28.738 0.119 0.000 1.237 8 Q HN 0.129 nan 8.270 nan 0.000 0.475 9 S N 3.040 118.728 115.700 -0.021 0.000 2.404 9 S HA 0.154 4.624 4.470 0.000 0.000 0.223 9 S C 0.473 174.998 174.600 -0.125 0.000 1.040 9 S CA 0.270 58.418 58.200 -0.087 0.000 0.957 9 S CB 0.316 63.424 63.200 -0.153 0.000 0.826 9 S HN 0.563 nan 8.310 nan 0.000 0.491 10 I N 1.902 122.410 120.570 -0.102 0.000 2.336 10 I HA 0.319 4.489 4.170 0.000 0.000 0.292 10 I C -0.733 175.346 176.117 -0.063 0.000 0.991 10 I CA -0.052 61.212 61.300 -0.061 0.000 1.227 10 I CB 1.190 39.197 38.000 0.011 0.000 1.366 10 I HN 0.093 nan 8.210 nan 0.000 0.466 11 I N 9.142 129.663 120.570 -0.082 0.000 2.371 11 I HA 0.309 4.479 4.170 0.000 0.000 0.282 11 I C -2.169 173.902 176.117 -0.078 0.000 1.031 11 I CA -1.966 59.266 61.300 -0.114 0.000 1.180 11 I CB 0.973 38.847 38.000 -0.211 0.000 1.336 11 I HN 0.293 nan 8.210 nan 0.000 0.467 12 P HA 0.074 nan 4.420 nan 0.000 0.266 12 P C -0.677 176.565 177.300 -0.096 0.000 1.195 12 P CA -0.158 62.774 63.100 -0.281 0.000 0.768 12 P CB 1.108 32.179 31.700 -1.048 0.000 0.838 13 A N 2.605 125.515 122.820 0.150 0.000 2.285 13 A HA 0.629 4.949 4.320 0.000 0.000 0.310 13 A C -0.008 177.643 177.584 0.112 0.000 1.266 13 A CA -0.743 51.347 52.037 0.087 0.000 0.832 13 A CB 0.628 19.670 19.000 0.070 0.000 1.163 13 A HN 0.552 nan 8.150 nan 0.000 0.499 14 A N 2.024 124.854 122.820 0.016 0.000 2.289 14 A HA 0.537 4.857 4.320 0.000 0.000 0.298 14 A C 0.539 178.106 177.584 -0.028 0.000 1.208 14 A CA -0.423 51.653 52.037 0.065 0.000 0.845 14 A CB -0.016 19.011 19.000 0.044 0.000 1.125 14 A HN 0.920 nan 8.150 nan 0.000 0.517 15 H N 1.728 120.876 119.070 0.129 0.000 2.520 15 H HA 0.092 4.648 4.556 0.000 0.000 0.279 15 H C 0.237 175.614 175.328 0.082 0.000 0.990 15 H CA 0.641 56.738 56.048 0.081 0.000 1.288 15 H CB 0.527 30.331 29.762 0.069 0.000 1.446 15 H HN 0.640 nan 8.280 nan 0.000 0.538 16 N N 0.409 119.240 118.700 0.218 0.000 2.525 16 N HA 0.046 4.786 4.740 0.000 0.000 0.288 16 N C 0.972 176.562 175.510 0.134 0.000 1.242 16 N CA -0.435 52.715 53.050 0.166 0.000 0.905 16 N CB 2.203 40.782 38.487 0.153 0.000 1.258 16 N HN 0.089 nan 8.380 nan 0.000 0.551 17 Q N 0.735 120.605 119.800 0.117 0.000 2.123 17 Q HA 0.011 4.351 4.340 0.000 0.000 0.199 17 Q C 1.033 177.086 176.000 0.089 0.000 0.966 17 Q CA 1.329 57.187 55.803 0.092 0.000 0.845 17 Q CB 0.155 28.931 28.738 0.065 0.000 0.907 17 Q HN 0.455 nan 8.270 nan 0.000 0.439 18 K N 0.317 120.773 120.400 0.092 0.000 2.211 18 K HA -0.111 4.210 4.320 0.000 0.000 0.203 18 K C 1.420 178.096 176.600 0.127 0.000 1.050 18 K CA 0.996 57.340 56.287 0.095 0.000 0.945 18 K CB 0.169 32.719 32.500 0.084 0.000 0.732 18 K HN 0.103 nan 8.250 nan 0.000 0.451 19 D N 0.934 121.428 120.400 0.156 0.000 2.183 19 D HA -0.138 4.502 4.640 0.000 0.000 0.203 19 D C 1.777 178.154 176.300 0.128 0.000 0.969 19 D CA 1.005 55.136 54.000 0.218 0.000 0.842 19 D CB 0.036 41.006 40.800 0.284 0.000 0.957 19 D HN 0.301 nan 8.370 nan 0.000 0.484 20 M N -0.293 119.359 119.600 0.086 0.000 2.419 20 M HA 0.038 4.519 4.480 0.000 0.000 0.264 20 M C 1.576 177.904 176.300 0.046 0.000 1.082 20 M CA 1.224 56.545 55.300 0.035 0.000 1.119 20 M CB 0.236 32.870 32.600 0.057 0.000 1.398 20 M HN -0.323 nan 8.290 nan 0.000 0.453 21 E N 1.281 121.532 120.200 0.086 0.000 2.072 21 E HA -0.089 4.261 4.350 0.000 0.000 0.191 21 E C 1.929 178.569 176.600 0.067 0.000 0.985 21 E CA 1.228 57.683 56.400 0.091 0.000 0.801 21 E CB -0.004 29.756 29.700 0.099 0.000 0.750 21 E HN 0.431 nan 8.360 nan 0.000 0.452 22 K N 0.378 120.833 120.400 0.091 0.000 2.063 22 K HA -0.117 4.203 4.320 0.000 0.000 0.208 22 K C 2.161 178.781 176.600 0.032 0.000 1.048 22 K CA 1.473 57.832 56.287 0.119 0.000 0.928 22 K CB -0.435 32.224 32.500 0.264 0.000 0.713 22 K HN 0.413 nan 8.250 nan 0.000 0.442 23 I N -1.944 118.570 120.570 -0.092 0.000 3.578 23 I HA -0.020 4.150 4.170 0.000 0.000 0.295 23 I C 1.433 177.461 176.117 -0.148 0.000 1.280 23 I CA 0.354 61.510 61.300 -0.240 0.000 1.347 23 I CB -0.071 37.624 38.000 -0.509 0.000 1.051 23 I HN -0.144 nan 8.210 nan 0.000 0.460 24 L N 1.548 122.724 121.223 -0.079 0.000 2.395 24 L HA 0.050 4.390 4.340 0.000 0.000 0.218 24 L C 1.668 178.503 176.870 -0.058 0.000 1.130 24 L CA 1.501 56.298 54.840 -0.073 0.000 0.826 24 L CB -0.550 41.481 42.059 -0.046 0.000 0.941 24 L HN 0.300 nan 8.230 nan 0.000 0.451 25 E N -1.010 119.169 120.200 -0.035 0.000 2.370 25 E HA 0.183 4.533 4.350 0.000 0.000 0.194 25 E C -0.646 175.942 176.600 -0.021 0.000 1.057 25 E CA -0.163 56.226 56.400 -0.018 0.000 1.011 25 E CB 0.335 30.041 29.700 0.010 0.000 1.132 25 E HN 0.104 nan 8.360 nan 0.000 0.450 26 L N 0.273 121.468 121.223 -0.048 0.000 2.341 26 L HA 0.184 4.524 4.340 0.000 0.000 0.267 26 L C 0.915 177.756 176.870 -0.049 0.000 1.009 26 L CA -0.261 54.551 54.840 -0.047 0.000 0.819 26 L CB 1.747 43.756 42.059 -0.082 0.000 1.323 26 L HN -0.099 nan 8.230 nan 0.000 0.425 27 D N 0.848 121.231 120.400 -0.028 0.000 2.317 27 D HA 0.001 4.641 4.640 0.000 0.000 0.211 27 D C 0.308 176.594 176.300 -0.023 0.000 0.966 27 D CA 0.371 54.359 54.000 -0.020 0.000 0.876 27 D CB 0.367 41.166 40.800 -0.002 0.000 0.927 27 D HN 0.313 nan 8.370 nan 0.000 0.519 28 L N 0.829 122.030 121.223 -0.036 0.000 2.410 28 L HA 0.026 4.366 4.340 0.000 0.000 0.273 28 L C 1.958 178.803 176.870 -0.042 0.000 1.152 28 L CA -0.150 54.672 54.840 -0.031 0.000 0.855 28 L CB 1.237 43.258 42.059 -0.062 0.000 1.129 28 L HN -0.191 nan 8.230 nan 0.000 0.463 29 T N 1.884 116.438 114.554 -0.000 0.000 2.852 29 T HA -0.009 4.341 4.350 0.000 0.000 0.256 29 T C 0.525 175.160 174.700 -0.109 0.000 1.038 29 T CA 0.611 62.680 62.100 -0.052 0.000 1.141 29 T CB -0.008 68.839 68.868 -0.034 0.000 0.869 29 T HN 0.309 nan 8.240 nan 0.000 0.439 30 Y N 2.097 122.388 120.300 -0.015 0.000 2.304 30 Y HA 0.504 5.054 4.550 0.000 0.000 0.328 30 Y C 0.390 176.231 175.900 -0.099 0.000 1.123 30 Y CA -0.889 57.199 58.100 -0.019 0.000 1.218 30 Y CB 0.989 39.484 38.460 0.059 0.000 1.207 30 Y HN 0.352 nan 8.280 nan 0.000 0.495 31 M N 1.455 121.078 119.600 0.038 0.000 2.690 31 M HA 0.884 5.365 4.480 0.000 0.000 0.302 31 M C -2.048 174.246 176.300 -0.012 0.000 1.234 31 M CA -0.955 54.316 55.300 -0.049 0.000 0.853 31 M CB 1.965 34.500 32.600 -0.109 0.000 1.748 31 M HN 0.219 nan 8.290 nan 0.000 0.469 32 V N 2.222 122.115 119.914 -0.035 0.000 2.540 32 V HA 0.529 4.649 4.120 0.000 0.000 0.302 32 V C -0.788 175.321 176.094 0.026 0.000 1.035 32 V CA -0.524 61.781 62.300 0.007 0.000 0.873 32 V CB 1.907 33.744 31.823 0.023 0.000 0.992 32 V HN 0.957 nan 8.190 nan 0.000 0.428 33 M N 4.595 124.233 119.600 0.063 0.000 2.114 33 M HA 0.445 4.925 4.480 0.000 0.000 0.332 33 M C -0.039 176.326 176.300 0.108 0.000 1.014 33 M CA -0.247 55.088 55.300 0.058 0.000 0.956 33 M CB 1.399 34.027 32.600 0.046 0.000 1.551 33 M HN 0.644 nan 8.290 nan 0.000 0.427 34 L N 1.835 123.062 121.223 0.006 0.000 2.208 34 L HA 0.246 4.587 4.340 0.000 0.000 0.196 34 L C 0.741 177.568 176.870 -0.072 0.000 1.130 34 L CA 0.610 55.386 54.840 -0.106 0.000 0.791 34 L CB 0.136 41.999 42.059 -0.326 0.000 0.969 34 L HN 0.591 nan 8.230 nan 0.000 0.468 35 E N 0.091 120.264 120.200 -0.044 0.000 2.175 35 E HA 0.309 4.659 4.350 0.000 0.000 0.278 35 E C -1.204 175.345 176.600 -0.084 0.000 0.969 35 E CA -0.249 56.121 56.400 -0.050 0.000 0.796 35 E CB 1.288 30.977 29.700 -0.017 0.000 1.104 35 E HN 0.251 nan 8.360 nan 0.000 0.395 36 T N 0.900 115.352 114.554 -0.169 0.000 2.812 36 T HA 0.466 4.817 4.350 0.000 0.000 0.294 36 T C -1.021 173.440 174.700 -0.399 0.000 1.159 36 T CA -0.951 61.046 62.100 -0.172 0.000 1.008 36 T CB 1.113 69.977 68.868 -0.007 0.000 1.289 36 T HN 0.477 nan 8.240 nan 0.000 0.514 37 H N -0.581 118.524 119.070 0.059 0.000 2.547 37 H HA 0.570 5.126 4.556 0.000 0.000 0.342 37 H C 0.930 176.300 175.328 0.070 0.000 1.048 37 H CA -0.770 55.311 56.048 0.055 0.000 1.204 37 H CB 1.892 31.679 29.762 0.042 0.000 1.493 37 H HN 0.444 nan 8.280 nan 0.000 0.511 38 V N 2.423 122.435 119.914 0.163 0.000 2.568 38 V HA -0.246 3.874 4.120 0.000 0.000 0.253 38 V C 1.909 178.099 176.094 0.161 0.000 1.072 38 V CA 2.383 64.781 62.300 0.163 0.000 1.084 38 V CB -0.692 31.196 31.823 0.109 0.000 0.676 38 V HN 0.979 nan 8.190 nan 0.000 0.469 39 A N -0.933 121.968 122.820 0.135 0.000 1.873 39 A HA -0.218 4.102 4.320 0.000 0.000 0.215 39 A C 1.997 179.638 177.584 0.094 0.000 1.186 39 A CA 1.767 53.862 52.037 0.097 0.000 0.616 39 A CB -0.371 18.667 19.000 0.063 0.000 0.823 39 A HN 0.653 nan 8.150 nan 0.000 0.442 40 Q N -0.944 118.920 119.800 0.106 0.000 2.360 40 Q HA 0.216 4.556 4.340 0.000 0.000 0.202 40 Q C 1.539 177.593 176.000 0.090 0.000 0.915 40 Q CA -0.168 55.683 55.803 0.081 0.000 0.943 40 Q CB 0.131 28.911 28.738 0.070 0.000 1.064 40 Q HN 0.532 nan 8.270 nan 0.000 0.511 41 L N 1.440 122.732 121.223 0.114 0.000 1.994 41 L HA -0.213 4.128 4.340 0.000 0.000 0.208 41 L C 2.186 179.088 176.870 0.052 0.000 1.071 41 L CA 1.985 56.883 54.840 0.096 0.000 0.745 41 L CB -0.350 41.786 42.059 0.128 0.000 0.892 41 L HN 0.060 nan 8.230 nan 0.000 0.431 42 K N -0.813 119.613 120.400 0.043 0.000 2.063 42 K HA -0.187 4.133 4.320 0.000 0.000 0.208 42 K C 1.936 178.549 176.600 0.022 0.000 1.048 42 K CA 1.473 57.761 56.287 0.002 0.000 0.928 42 K CB -0.259 32.243 32.500 0.004 0.000 0.713 42 K HN 0.423 nan 8.250 nan 0.000 0.442 43 A N 1.395 124.238 122.820 0.038 0.000 1.877 43 A HA -0.110 4.210 4.320 0.000 0.000 0.216 43 A C 2.137 179.766 177.584 0.076 0.000 1.186 43 A CA 1.393 53.457 52.037 0.045 0.000 0.620 43 A CB -0.673 18.340 19.000 0.021 0.000 0.822 43 A HN 0.340 nan 8.150 nan 0.000 0.443 44 L N -0.382 120.882 121.223 0.067 0.000 2.131 44 L HA -0.158 4.182 4.340 0.000 0.000 0.210 44 L C 2.455 179.381 176.870 0.093 0.000 1.092 44 L CA 0.970 55.866 54.840 0.092 0.000 0.759 44 L CB -0.549 41.557 42.059 0.078 0.000 0.903 44 L HN 0.265 nan 8.230 nan 0.000 0.435 45 V N -0.686 119.260 119.914 0.052 0.000 2.346 45 V HA -0.172 3.948 4.120 0.000 0.000 0.244 45 V C 2.480 178.585 176.094 0.019 0.000 1.037 45 V CA 1.334 63.646 62.300 0.020 0.000 1.029 45 V CB -0.412 31.404 31.823 -0.013 0.000 0.663 45 V HN 0.336 nan 8.190 nan 0.000 0.454 46 K N -0.577 119.843 120.400 0.034 0.000 2.148 46 K HA -0.130 4.190 4.320 0.000 0.000 0.204 46 K C 2.045 178.680 176.600 0.058 0.000 1.050 46 K CA 1.341 57.646 56.287 0.030 0.000 0.942 46 K CB -0.529 31.990 32.500 0.032 0.000 0.724 46 K HN 0.581 nan 8.250 nan 0.000 0.446 47 Y N 1.294 121.581 120.300 -0.022 0.000 2.314 47 Y HA -0.093 4.457 4.550 0.001 0.000 0.293 47 Y C 2.065 177.948 175.900 -0.028 0.000 1.129 47 Y CA 1.100 59.188 58.100 -0.020 0.000 1.201 47 Y CB -0.064 38.390 38.460 -0.010 0.000 0.999 47 Y HN 0.048 nan 8.280 nan 0.000 0.541 48 A N -0.432 122.385 122.820 -0.005 0.000 1.970 48 A HA -0.119 4.201 4.320 0.000 0.000 0.216 48 A C 2.012 179.517 177.584 -0.133 0.000 1.170 48 A CA 1.304 53.291 52.037 -0.084 0.000 0.645 48 A CB -0.426 18.560 19.000 -0.023 0.000 0.816 48 A HN 0.571 nan 8.150 nan 0.000 0.447 49 Q N -0.619 119.120 119.800 -0.102 0.000 2.297 49 Q HA 0.077 4.418 4.340 0.000 0.000 0.204 49 Q C 2.161 178.085 176.000 -0.126 0.000 0.962 49 Q CA 0.857 56.593 55.803 -0.110 0.000 0.879 49 Q CB -0.247 28.443 28.738 -0.080 0.000 0.947 49 Q HN 0.671 nan 8.270 nan 0.000 0.462 50 A N 0.516 123.244 122.820 -0.152 0.000 2.014 50 A HA -0.009 4.311 4.320 0.000 0.000 0.218 50 A C 1.913 179.373 177.584 -0.207 0.000 1.163 50 A CA 1.270 53.205 52.037 -0.169 0.000 0.652 50 A CB -0.380 18.509 19.000 -0.185 0.000 0.808 50 A HN 0.396 nan 8.150 nan 0.000 0.449 51 G N -1.700 106.947 108.800 -0.255 0.000 3.383 51 G HA2 0.396 4.357 3.960 0.000 0.000 0.251 51 G HA3 0.396 4.357 3.960 0.000 0.000 0.251 51 G C 1.040 175.845 174.900 -0.159 0.000 1.203 51 G CA 0.402 45.369 45.100 -0.222 0.000 0.852 51 G HN 1.479 nan 8.290 nan 0.000 0.531 52 G N 0.228 108.942 108.800 -0.144 0.000 2.153 52 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 52 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 52 G C 0.314 175.124 174.900 -0.150 0.000 0.994 52 G CA 0.190 45.213 45.100 -0.128 0.000 0.698 52 G HN 0.414 nan 8.290 nan 0.000 0.521 53 K N 0.538 120.840 120.400 -0.164 0.000 2.213 53 K HA 0.452 4.773 4.320 0.000 0.000 0.270 53 K C 0.372 176.839 176.600 -0.223 0.000 1.002 53 K CA -0.514 55.661 56.287 -0.186 0.000 0.868 53 K CB 1.568 33.975 32.500 -0.155 0.000 1.093 53 K HN 0.300 nan 8.250 nan 0.000 0.454 54 K N 1.373 121.559 120.400 -0.358 0.000 2.205 54 K HA 0.323 4.643 4.320 0.000 0.000 0.279 54 K C -0.345 176.112 176.600 -0.238 0.000 1.027 54 K CA -0.602 55.422 56.287 -0.438 0.000 0.932 54 K CB 1.244 33.151 32.500 -0.989 0.000 1.032 54 K HN 0.176 nan 8.250 nan 0.000 0.466 55 V N 5.168 125.030 119.914 -0.087 0.000 2.398 55 V HA 0.280 4.400 4.120 0.000 0.000 0.286 55 V C -0.296 175.844 176.094 0.077 0.000 1.026 55 V CA -0.854 61.446 62.300 0.001 0.000 0.868 55 V CB 1.037 32.849 31.823 -0.018 0.000 0.982 55 V HN 0.578 nan 8.190 nan 0.000 0.443 56 L N 6.017 127.294 121.223 0.090 0.000 2.262 56 L HA 0.517 4.858 4.340 0.000 0.000 0.288 56 L C -0.551 176.309 176.870 -0.016 0.000 1.035 56 L CA -0.425 54.442 54.840 0.045 0.000 0.820 56 L CB 1.311 43.384 42.059 0.022 0.000 1.204 56 L HN 0.461 nan 8.230 nan 0.000 0.424 57 L N 3.503 124.706 121.223 -0.033 0.000 2.296 57 L HA 0.367 4.707 4.340 0.000 0.000 0.286 57 L C 0.062 176.897 176.870 -0.059 0.000 1.023 57 L CA -0.077 54.754 54.840 -0.016 0.000 0.812 57 L CB 0.705 42.764 42.059 0.001 0.000 1.223 57 L HN 0.390 nan 8.230 nan 0.000 0.421 58 H N 5.468 124.538 119.070 -0.001 0.000 3.160 58 H HA 0.128 4.685 4.556 0.000 0.000 0.257 58 H C 0.974 176.309 175.328 0.011 0.000 1.140 58 H CA 0.617 56.667 56.048 0.003 0.000 1.492 58 H CB 1.048 30.812 29.762 0.004 0.000 1.529 58 H HN 0.909 nan 8.280 nan 0.000 0.490 59 A N 3.731 126.594 122.820 0.071 0.000 2.019 59 A HA -0.153 4.167 4.320 0.000 0.000 0.219 59 A C 1.746 179.382 177.584 0.086 0.000 1.164 59 A CA 1.244 53.320 52.037 0.065 0.000 0.644 59 A CB 0.125 19.143 19.000 0.031 0.000 0.805 59 A HN 0.559 nan 8.150 nan 0.000 0.449 60 D N -0.454 120.013 120.400 0.112 0.000 2.323 60 D HA 0.042 4.683 4.640 0.000 0.000 0.209 60 D C 1.164 177.515 176.300 0.085 0.000 0.973 60 D CA 0.646 54.706 54.000 0.099 0.000 0.874 60 D CB -0.010 40.859 40.800 0.116 0.000 0.930 60 D HN 0.444 nan 8.370 nan 0.000 0.521 61 L N 0.754 122.032 121.223 0.092 0.000 2.741 61 L HA 0.167 4.507 4.340 0.000 0.000 0.237 61 L C -0.102 176.775 176.870 0.012 0.000 1.178 61 L CA -0.126 54.737 54.840 0.038 0.000 0.973 61 L CB 0.871 42.931 42.059 0.002 0.000 1.255 61 L HN -0.274 nan 8.230 nan 0.000 0.498 62 V N 0.922 120.857 119.914 0.034 0.000 2.322 62 V HA 0.116 4.236 4.120 0.000 0.000 0.258 62 V C 0.414 176.515 176.094 0.012 0.000 1.074 62 V CA -0.665 61.650 62.300 0.024 0.000 0.909 62 V CB 0.060 31.928 31.823 0.075 0.000 1.090 62 V HN 0.329 nan 8.190 nan 0.000 0.486 63 N N 4.075 122.750 118.700 -0.040 0.000 2.359 63 N HA 0.109 4.849 4.740 0.000 0.000 0.261 63 N C 1.340 176.871 175.510 0.036 0.000 1.267 63 N CA 1.374 54.416 53.050 -0.012 0.000 0.864 63 N CB 1.218 39.679 38.487 -0.044 0.000 1.063 63 N HN 1.033 nan 8.380 nan 0.000 0.474 64 G N 0.848 109.668 108.800 0.033 0.000 2.213 64 G HA2 -0.261 3.699 3.960 0.000 0.000 0.236 64 G HA3 -0.261 3.699 3.960 0.000 0.000 0.236 64 G C -0.240 174.664 174.900 0.007 0.000 0.991 64 G CA -0.108 45.007 45.100 0.025 0.000 0.629 64 G HN 0.516 nan 8.290 nan 0.000 0.517 65 L N 1.647 122.883 121.223 0.021 0.000 2.362 65 L HA 0.690 5.030 4.340 0.000 0.000 0.275 65 L C 0.626 177.519 176.870 0.038 0.000 0.998 65 L CA -0.989 53.864 54.840 0.021 0.000 0.820 65 L CB 1.093 43.189 42.059 0.061 0.000 1.270 65 L HN 0.172 nan 8.230 nan 0.000 0.415 66 K N 1.980 122.402 120.400 0.037 0.000 2.233 66 K HA 0.198 4.519 4.320 0.000 0.000 0.239 66 K C -0.009 176.632 176.600 0.067 0.000 1.064 66 K CA -0.215 56.103 56.287 0.052 0.000 0.884 66 K CB 0.230 32.765 32.500 0.059 0.000 1.166 66 K HN 0.692 nan 8.250 nan 0.000 0.512 67 N N 0.088 118.827 118.700 0.064 0.000 2.328 67 N HA 0.046 4.786 4.740 0.000 0.000 0.247 67 N C -0.751 174.792 175.510 0.055 0.000 1.165 67 N CA -0.303 52.784 53.050 0.061 0.000 0.873 67 N CB 0.016 38.533 38.487 0.050 0.000 1.125 67 N HN 0.296 nan 8.380 nan 0.000 0.513 68 D N 0.912 121.359 120.400 0.078 0.000 2.383 68 D HA -0.044 4.596 4.640 0.000 0.000 0.233 68 D C 0.802 177.116 176.300 0.022 0.000 1.233 68 D CA 0.225 54.274 54.000 0.081 0.000 0.881 68 D CB 0.736 41.670 40.800 0.223 0.000 1.212 68 D HN 0.075 nan 8.370 nan 0.000 0.467 69 D N 0.179 120.518 120.400 -0.102 0.000 2.123 69 D HA -0.193 4.447 4.640 0.000 0.000 0.196 69 D C 1.926 178.154 176.300 -0.121 0.000 0.992 69 D CA 1.363 55.261 54.000 -0.169 0.000 0.833 69 D CB -0.319 40.292 40.800 -0.315 0.000 0.954 69 D HN 0.538 nan 8.370 nan 0.000 0.455 70 Y N 1.032 121.362 120.300 0.050 0.000 2.224 70 Y HA -0.087 4.464 4.550 0.000 0.000 0.289 70 Y C 2.513 178.456 175.900 0.072 0.000 1.146 70 Y CA 0.906 59.038 58.100 0.053 0.000 1.182 70 Y CB -0.544 37.931 38.460 0.025 0.000 0.983 70 Y HN -0.064 nan 8.280 nan 0.000 0.524 71 A N 0.142 123.098 122.820 0.226 0.000 1.968 71 A HA -0.091 4.229 4.320 0.000 0.000 0.217 71 A C 2.046 179.741 177.584 0.184 0.000 1.169 71 A CA 1.359 53.510 52.037 0.190 0.000 0.638 71 A CB -0.573 18.509 19.000 0.138 0.000 0.812 71 A HN 0.350 nan 8.150 nan 0.000 0.446 72 I N 0.475 121.103 120.570 0.097 0.000 2.406 72 I HA -0.133 4.037 4.170 0.000 0.000 0.249 72 I C 1.728 177.812 176.117 -0.054 0.000 1.122 72 I CA 1.046 62.361 61.300 0.026 0.000 1.431 72 I CB -1.499 36.506 38.000 0.009 0.000 1.087 72 I HN 0.262 nan 8.210 nan 0.000 0.424 73 D N 0.704 121.098 120.400 -0.011 0.000 2.133 73 D HA -0.276 4.365 4.640 0.000 0.000 0.192 73 D C 2.138 178.427 176.300 -0.018 0.000 1.001 73 D CA 1.365 55.331 54.000 -0.057 0.000 0.844 73 D CB -0.463 40.410 40.800 0.123 0.000 0.944 73 D HN 0.340 nan 8.370 nan 0.000 0.447 74 F N 1.179 121.105 119.950 -0.040 0.000 2.126 74 F HA -0.162 4.365 4.527 0.001 0.000 0.299 74 F C 2.240 178.010 175.800 -0.049 0.000 1.096 74 F CA 1.047 59.034 58.000 -0.022 0.000 1.255 74 F CB -0.070 38.938 39.000 0.013 0.000 0.997 74 F HN -0.105 nan 8.300 nan 0.000 0.479 75 L N -0.761 120.374 121.223 -0.146 0.000 2.141 75 L HA -0.246 4.094 4.340 0.000 0.000 0.209 75 L C 2.412 179.132 176.870 -0.251 0.000 1.094 75 L CA 1.034 55.728 54.840 -0.243 0.000 0.763 75 L CB -0.878 41.130 42.059 -0.086 0.000 0.908 75 L HN 0.331 nan 8.230 nan 0.000 0.437 76 C N -1.090 118.047 119.300 -0.272 0.000 2.507 76 C HA -0.046 4.414 4.460 0.000 0.000 0.280 76 C C 2.936 177.797 174.990 -0.215 0.000 1.345 76 C CA 1.086 59.928 59.018 -0.293 0.000 1.736 76 C CB -0.589 26.792 27.740 -0.598 0.000 2.060 76 C HN 0.637 nan 8.230 nan 0.000 0.498 77 T N -2.066 112.366 114.554 -0.203 0.000 3.031 77 T HA 0.068 4.418 4.350 0.000 0.000 0.254 77 T C 1.404 176.040 174.700 -0.106 0.000 1.060 77 T CA 0.962 63.009 62.100 -0.087 0.000 1.135 77 T CB -0.139 68.728 68.868 -0.002 0.000 0.896 77 T HN 0.517 nan 8.240 nan 0.000 0.472 78 E N -0.565 119.507 120.200 -0.213 0.000 2.485 78 E HA 0.295 4.645 4.350 0.000 0.000 0.213 78 E C 1.200 177.587 176.600 -0.354 0.000 0.923 78 E CA 0.007 56.258 56.400 -0.249 0.000 1.054 78 E CB 0.488 30.075 29.700 -0.188 0.000 1.077 78 E HN 0.337 nan 8.360 nan 0.000 0.509 79 I N 0.066 120.366 120.570 -0.449 0.000 2.947 79 I HA -0.023 4.147 4.170 0.000 0.000 0.263 79 I C 0.293 176.299 176.117 -0.185 0.000 1.130 79 I CA 0.324 61.421 61.300 -0.337 0.000 1.448 79 I CB 0.284 38.038 38.000 -0.410 0.000 1.222 79 I HN 0.048 nan 8.210 nan 0.000 0.453 80 C N 2.306 121.503 119.300 -0.172 0.000 3.630 80 C HA -0.083 4.377 4.460 0.000 0.000 0.297 80 C C -1.908 173.037 174.990 -0.074 0.000 1.219 80 C CA -1.199 57.755 59.018 -0.106 0.000 2.284 80 C CB -2.929 24.762 27.740 -0.083 0.000 1.430 80 C HN 0.282 nan 8.230 nan 0.000 0.573 81 P HA 0.295 nan 4.420 nan 0.000 0.289 81 P C 0.487 177.780 177.300 -0.013 0.000 1.299 81 P CA 0.238 63.318 63.100 -0.034 0.000 0.766 81 P CB 0.822 32.508 31.700 -0.023 0.000 1.226 82 D N -2.016 118.395 120.400 0.018 0.000 2.348 82 D HA 0.262 4.902 4.640 0.000 0.000 0.211 82 D C 0.864 177.230 176.300 0.110 0.000 0.998 82 D CA 0.769 54.806 54.000 0.062 0.000 0.873 82 D CB -0.011 40.830 40.800 0.068 0.000 0.925 82 D HN 0.527 nan 8.370 nan 0.000 0.524 83 G N 0.115 108.969 108.800 0.090 0.000 2.673 83 G HA2 0.519 4.479 3.960 0.000 0.000 0.292 83 G HA3 0.519 4.479 3.960 0.000 0.000 0.292 83 G C -1.570 173.336 174.900 0.011 0.000 1.450 83 G CA -0.947 44.191 45.100 0.064 0.000 0.837 83 G HN 0.146 nan 8.290 nan 0.000 0.505 84 I N -1.672 118.887 120.570 -0.019 0.000 2.646 84 I HA 0.858 5.028 4.170 0.000 0.000 0.299 84 I C -1.047 175.011 176.117 -0.098 0.000 1.036 84 I CA -1.433 59.833 61.300 -0.056 0.000 1.074 84 I CB 2.257 40.232 38.000 -0.042 0.000 1.258 84 I HN 0.362 nan 8.210 nan 0.000 0.430 85 I N 4.437 124.902 120.570 -0.174 0.000 2.418 85 I HA 0.532 4.703 4.170 0.000 0.000 0.287 85 I C -0.213 175.816 176.117 -0.145 0.000 1.008 85 I CA -0.249 60.907 61.300 -0.241 0.000 1.104 85 I CB 1.836 39.498 38.000 -0.563 0.000 1.264 85 I HN 0.740 nan 8.210 nan 0.000 0.438 86 S N 2.730 118.379 115.700 -0.085 0.000 2.595 86 S HA 0.431 4.902 4.470 0.000 0.000 0.281 86 S C 0.206 174.772 174.600 -0.058 0.000 1.117 86 S CA -0.313 57.867 58.200 -0.033 0.000 0.873 86 S CB 2.196 65.385 63.200 -0.019 0.000 1.108 86 S HN 0.631 nan 8.310 nan 0.000 0.477 87 T N 1.139 115.664 114.554 -0.049 0.000 3.014 87 T HA 0.286 4.637 4.350 0.000 0.000 0.250 87 T C 0.708 175.366 174.700 -0.071 0.000 1.060 87 T CA 0.180 62.214 62.100 -0.110 0.000 1.040 87 T CB -0.112 68.673 68.868 -0.139 0.000 0.971 87 T HN 0.416 nan 8.240 nan 0.000 0.497 88 R N 0.538 121.018 120.500 -0.033 0.000 2.390 88 R HA 0.337 4.677 4.340 0.000 0.000 0.291 88 R C 1.470 177.753 176.300 -0.029 0.000 1.070 88 R CA 0.058 56.146 56.100 -0.021 0.000 1.014 88 R CB 0.950 31.249 30.300 -0.001 0.000 1.007 88 R HN 0.316 nan 8.270 nan 0.000 0.466 89 G N 3.119 111.902 108.800 -0.029 0.000 2.403 89 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 89 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 89 G C 0.883 175.769 174.900 -0.024 0.000 1.154 89 G CA 0.411 45.492 45.100 -0.031 0.000 0.784 89 G HN 0.674 nan 8.290 nan 0.000 0.538 90 N N 1.121 119.809 118.700 -0.019 0.000 2.223 90 N HA 0.003 4.744 4.740 0.000 0.000 0.185 90 N C 2.290 177.791 175.510 -0.015 0.000 1.016 90 N CA 1.086 54.125 53.050 -0.019 0.000 0.863 90 N CB -0.126 38.349 38.487 -0.019 0.000 0.983 90 N HN 0.356 nan 8.380 nan 0.000 0.429 91 A N 0.768 123.581 122.820 -0.011 0.000 1.968 91 A HA -0.016 4.304 4.320 0.000 0.000 0.217 91 A C 1.934 179.514 177.584 -0.006 0.000 1.169 91 A CA 0.737 52.771 52.037 -0.005 0.000 0.638 91 A CB -0.238 18.761 19.000 -0.002 0.000 0.812 91 A HN 0.114 nan 8.150 nan 0.000 0.446 92 I N -0.263 120.297 120.570 -0.017 0.000 2.315 92 I HA -0.219 3.951 4.170 0.000 0.000 0.248 92 I C 2.522 178.632 176.117 -0.011 0.000 1.117 92 I CA 1.327 62.615 61.300 -0.020 0.000 1.404 92 I CB -1.229 36.752 38.000 -0.033 0.000 1.071 92 I HN 0.375 nan 8.210 nan 0.000 0.419 93 M N 0.230 119.823 119.600 -0.012 0.000 2.086 93 M HA -0.228 4.252 4.480 0.000 0.000 0.261 93 M C 2.292 178.595 176.300 0.004 0.000 1.067 93 M CA 1.723 57.016 55.300 -0.010 0.000 1.116 93 M CB -0.475 32.115 32.600 -0.017 0.000 1.348 93 M HN -0.007 nan 8.290 nan 0.000 0.407 94 K N 0.791 121.202 120.400 0.018 0.000 2.057 94 K HA -0.022 4.298 4.320 0.000 0.000 0.206 94 K C 1.866 178.550 176.600 0.140 0.000 1.050 94 K CA 1.643 57.969 56.287 0.065 0.000 0.935 94 K CB -0.440 32.094 32.500 0.057 0.000 0.715 94 K HN 0.269 nan 8.250 nan 0.000 0.439 95 A N 0.690 123.560 122.820 0.082 0.000 1.933 95 A HA -0.173 4.148 4.320 0.000 0.000 0.218 95 A C 1.896 179.529 177.584 0.081 0.000 1.175 95 A CA 1.734 53.820 52.037 0.081 0.000 0.628 95 A CB -0.402 18.611 19.000 0.021 0.000 0.814 95 A HN 0.317 nan 8.150 nan 0.000 0.444 96 K N -0.446 119.978 120.400 0.039 0.000 2.211 96 K HA -0.137 4.183 4.320 0.000 0.000 0.203 96 K C 2.208 178.810 176.600 0.003 0.000 1.050 96 K CA 1.372 57.667 56.287 0.014 0.000 0.945 96 K CB -0.124 32.372 32.500 -0.006 0.000 0.732 96 K HN 0.633 nan 8.250 nan 0.000 0.451 97 Q N -0.349 119.448 119.800 -0.004 0.000 2.119 97 Q HA -0.110 4.230 4.340 0.000 0.000 0.201 97 Q C 1.202 177.112 176.000 -0.150 0.000 0.972 97 Q CA 0.933 56.681 55.803 -0.091 0.000 0.847 97 Q CB 0.070 28.720 28.738 -0.146 0.000 0.903 97 Q HN 0.516 nan 8.270 nan 0.000 0.433 98 H N 0.667 119.727 119.070 -0.017 0.000 2.536 98 H HA 0.141 4.697 4.556 0.000 0.000 0.276 98 H C -0.078 175.240 175.328 -0.017 0.000 1.019 98 H CA 0.227 56.267 56.048 -0.015 0.000 1.159 98 H CB 0.281 30.035 29.762 -0.013 0.000 1.373 98 H HN 0.180 nan 8.280 nan 0.000 0.584 99 K N 0.244 120.681 120.400 0.060 0.000 3.077 99 K HA -0.164 4.156 4.320 0.000 0.000 0.264 99 K C -0.073 176.547 176.600 0.034 0.000 1.008 99 K CA 0.291 56.595 56.287 0.028 0.000 0.740 99 K CB -0.938 31.568 32.500 0.011 0.000 1.273 99 K HN 0.265 nan 8.250 nan 0.000 0.477 100 M N 0.926 120.553 119.600 0.045 0.000 2.409 100 M HA 0.254 4.734 4.480 0.000 0.000 0.329 100 M C 0.395 176.700 176.300 0.009 0.000 1.180 100 M CA -0.672 54.644 55.300 0.026 0.000 1.053 100 M CB 1.294 33.908 32.600 0.024 0.000 1.586 100 M HN 0.225 nan 8.290 nan 0.000 0.461 101 L N 2.893 124.121 121.223 0.008 0.000 2.515 101 L HA 0.160 4.500 4.340 0.000 0.000 0.281 101 L C -0.197 176.672 176.870 -0.001 0.000 1.131 101 L CA -0.185 54.654 54.840 -0.001 0.000 0.905 101 L CB 0.196 42.264 42.059 0.016 0.000 1.246 101 L HN 0.752 nan 8.230 nan 0.000 0.463 102 A N 7.455 130.267 122.820 -0.013 0.000 2.294 102 A HA 0.416 4.736 4.320 0.000 0.000 0.316 102 A C -0.300 177.266 177.584 -0.030 0.000 1.359 102 A CA -0.522 51.502 52.037 -0.022 0.000 0.956 102 A CB 0.398 19.386 19.000 -0.020 0.000 1.155 102 A HN 0.763 nan 8.150 nan 0.000 0.544 103 I N 1.720 122.266 120.570 -0.040 0.000 2.354 103 I HA 0.409 4.579 4.170 0.000 0.000 0.292 103 I C -0.267 175.804 176.117 -0.077 0.000 0.989 103 I CA -0.460 60.810 61.300 -0.050 0.000 1.188 103 I CB 1.344 39.321 38.000 -0.038 0.000 1.342 103 I HN 0.701 nan 8.210 nan 0.000 0.457 104 Q N 7.419 127.173 119.800 -0.077 0.000 2.278 104 Q HA 0.340 4.680 4.340 0.000 0.000 0.257 104 Q C -0.796 175.132 176.000 -0.120 0.000 0.928 104 Q CA -0.808 54.938 55.803 -0.095 0.000 0.932 104 Q CB 1.313 29.997 28.738 -0.089 0.000 1.221 104 Q HN 0.713 nan 8.270 nan 0.000 0.434 105 R N 3.611 124.018 120.500 -0.155 0.000 2.265 105 R HA 0.392 4.732 4.340 0.000 0.000 0.314 105 R C -1.291 174.790 176.300 -0.364 0.000 1.053 105 R CA -0.330 55.638 56.100 -0.220 0.000 0.931 105 R CB 0.544 30.718 30.300 -0.209 0.000 1.024 105 R HN 0.497 nan 8.270 nan 0.000 0.457 106 L N 4.696 125.727 121.223 -0.321 0.000 2.386 106 L HA 0.472 4.812 4.340 0.000 0.000 0.271 106 L C -1.460 175.285 176.870 -0.207 0.000 0.993 106 L CA -0.351 54.311 54.840 -0.297 0.000 0.819 106 L CB 1.611 43.589 42.059 -0.135 0.000 1.294 106 L HN 0.488 nan 8.230 nan 0.000 0.414 107 F N 4.890 124.857 119.950 0.028 0.000 2.332 107 F HA 0.383 4.910 4.527 0.000 0.000 0.368 107 F C 0.214 176.042 175.800 0.048 0.000 1.110 107 F CA -1.178 56.844 58.000 0.036 0.000 1.087 107 F CB 1.022 40.041 39.000 0.031 0.000 1.235 107 F HN 0.226 nan 8.300 nan 0.000 0.470 108 M N 5.233 124.975 119.600 0.237 0.000 3.282 108 M HA 0.081 4.562 4.480 0.000 0.000 0.242 108 M C 0.941 177.326 176.300 0.142 0.000 1.568 108 M CA 0.637 56.042 55.300 0.176 0.000 1.668 108 M CB -0.928 31.759 32.600 0.145 0.000 1.236 108 M HN 0.644 nan 8.290 nan 0.000 0.527 109 I N 0.162 120.819 120.570 0.144 0.000 2.726 109 I HA -0.024 4.147 4.170 0.000 0.000 0.243 109 I C 0.493 176.655 176.117 0.075 0.000 1.082 109 I CA 0.708 62.066 61.300 0.097 0.000 1.447 109 I CB 0.310 38.370 38.000 0.101 0.000 1.250 109 I HN 0.450 nan 8.210 nan 0.000 0.453 110 D N -1.560 118.893 120.400 0.087 0.000 2.798 110 D HA 0.129 4.769 4.640 0.000 0.000 0.308 110 D C 0.631 176.984 176.300 0.087 0.000 1.187 110 D CA -0.032 54.008 54.000 0.067 0.000 1.033 110 D CB 0.527 41.358 40.800 0.051 0.000 1.445 110 D HN -0.024 nan 8.370 nan 0.000 0.550 111 S N -0.909 114.826 115.700 0.058 0.000 2.423 111 S HA -0.179 4.291 4.470 0.000 0.000 0.231 111 S C 1.869 176.540 174.600 0.119 0.000 1.014 111 S CA 1.414 59.655 58.200 0.067 0.000 0.965 111 S CB -0.590 62.623 63.200 0.020 0.000 0.785 111 S HN 0.423 nan 8.310 nan 0.000 0.495 112 S N 1.756 117.511 115.700 0.090 0.000 2.371 112 S HA 0.127 4.598 4.470 0.000 0.000 0.224 112 S C 2.126 176.783 174.600 0.095 0.000 1.029 112 S CA 0.989 59.239 58.200 0.083 0.000 0.978 112 S CB -0.840 62.395 63.200 0.059 0.000 0.833 112 S HN 0.762 nan 8.310 nan 0.000 0.466 113 A N 0.083 122.968 122.820 0.108 0.000 1.902 113 A HA -0.033 4.287 4.320 0.000 0.000 0.217 113 A C 1.975 179.627 177.584 0.114 0.000 1.181 113 A CA 1.588 53.690 52.037 0.108 0.000 0.623 113 A CB -1.167 17.911 19.000 0.130 0.000 0.818 113 A HN 0.732 nan 8.150 nan 0.000 0.443 114 Y N 1.422 121.740 120.300 0.030 0.000 2.070 114 Y HA -0.283 4.267 4.550 0.000 0.000 0.280 114 Y C 2.322 178.230 175.900 0.014 0.000 1.148 114 Y CA 2.420 60.533 58.100 0.021 0.000 1.125 114 Y CB -0.299 38.174 38.460 0.022 0.000 0.975 114 Y HN 0.345 nan 8.280 nan 0.000 0.492 115 N N 0.384 119.205 118.700 0.201 0.000 2.104 115 N HA -0.168 4.572 4.740 0.000 0.000 0.190 115 N C 1.648 177.163 175.510 0.007 0.000 1.024 115 N CA 1.876 54.991 53.050 0.108 0.000 0.853 115 N CB -0.339 38.224 38.487 0.125 0.000 1.008 115 N HN 0.426 nan 8.380 nan 0.000 0.424 116 K N -0.272 120.135 120.400 0.012 0.000 2.155 116 K HA 0.052 4.372 4.320 0.000 0.000 0.203 116 K C 2.056 178.628 176.600 -0.046 0.000 1.052 116 K CA 1.042 57.324 56.287 -0.008 0.000 0.948 116 K CB -0.192 32.314 32.500 0.010 0.000 0.728 116 K HN 0.197 nan 8.250 nan 0.000 0.448 117 G N 1.107 109.862 108.800 -0.075 0.000 2.394 117 G HA2 -0.185 3.776 3.960 0.000 0.000 0.215 117 G HA3 -0.185 3.776 3.960 0.000 0.000 0.215 117 G C 1.639 176.438 174.900 -0.167 0.000 1.165 117 G CA 0.927 45.956 45.100 -0.117 0.000 0.784 117 G HN 0.233 nan 8.290 nan 0.000 0.535 118 V N -0.912 118.853 119.914 -0.248 0.000 2.515 118 V HA 0.133 4.254 4.120 0.000 0.000 0.250 118 V C 2.873 178.889 176.094 -0.130 0.000 1.058 118 V CA 1.802 63.954 62.300 -0.248 0.000 1.064 118 V CB -0.890 30.712 31.823 -0.370 0.000 0.675 118 V HN 0.356 nan 8.190 nan 0.000 0.461 119 A N 0.455 123.219 122.820 -0.093 0.000 1.930 119 A HA -0.048 4.272 4.320 0.000 0.000 0.217 119 A C 2.135 179.688 177.584 -0.052 0.000 1.175 119 A CA 1.998 54.003 52.037 -0.054 0.000 0.627 119 A CB -0.596 18.385 19.000 -0.032 0.000 0.815 119 A HN 0.541 nan 8.150 nan 0.000 0.443 120 L N -0.129 121.057 121.223 -0.062 0.000 2.072 120 L HA 0.003 4.343 4.340 0.000 0.000 0.205 120 L C 2.190 179.024 176.870 -0.061 0.000 1.079 120 L CA 1.462 56.268 54.840 -0.056 0.000 0.752 120 L CB -0.498 41.525 42.059 -0.059 0.000 0.906 120 L HN 0.415 nan 8.230 nan 0.000 0.436 121 I N -0.819 119.704 120.570 -0.078 0.000 2.208 121 I HA -0.342 3.828 4.170 0.000 0.000 0.245 121 I C 2.513 178.596 176.117 -0.057 0.000 1.097 121 I CA 1.332 62.587 61.300 -0.075 0.000 1.363 121 I CB -0.220 37.723 38.000 -0.095 0.000 1.051 121 I HN 0.365 nan 8.210 nan 0.000 0.413 122 Q N 1.187 120.954 119.800 -0.055 0.000 2.084 122 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 122 Q C 2.097 178.078 176.000 -0.032 0.000 0.978 122 Q CA 1.896 57.676 55.803 -0.039 0.000 0.844 122 Q CB -0.167 28.551 28.738 -0.035 0.000 0.898 122 Q HN 0.394 nan 8.270 nan 0.000 0.426 123 K N -0.780 119.600 120.400 -0.033 0.000 2.007 123 K HA -0.094 4.226 4.320 0.000 0.000 0.206 123 K C 1.711 178.295 176.600 -0.028 0.000 1.047 123 K CA 1.646 57.917 56.287 -0.027 0.000 0.937 123 K CB -0.089 32.395 32.500 -0.026 0.000 0.718 123 K HN 0.235 nan 8.250 nan 0.000 0.438 124 V N -1.798 118.096 119.914 -0.033 0.000 3.506 124 V HA 0.068 4.188 4.120 0.000 0.000 0.263 124 V C -0.145 175.929 176.094 -0.032 0.000 1.203 124 V CA -0.086 62.195 62.300 -0.032 0.000 1.133 124 V CB -0.073 31.730 31.823 -0.034 0.000 0.802 124 V HN 0.358 nan 8.190 nan 0.000 0.459 125 Q N 0.434 120.213 119.800 -0.034 0.000 2.448 125 Q HA -0.118 4.223 4.340 0.000 0.000 0.357 125 Q C -2.173 173.805 176.000 -0.036 0.000 1.443 125 Q CA 1.088 56.871 55.803 -0.034 0.000 0.996 125 Q CB -1.726 26.996 28.738 -0.027 0.000 1.180 125 Q HN 0.651 nan 8.270 nan 0.000 0.338 126 P HA 0.096 nan 4.420 nan 0.000 0.274 126 P C 0.468 177.741 177.300 -0.044 0.000 1.237 126 P CA -0.285 62.788 63.100 -0.043 0.000 0.793 126 P CB 0.710 32.379 31.700 -0.052 0.000 0.977 127 D N -0.580 119.795 120.400 -0.042 0.000 2.219 127 D HA -0.026 4.614 4.640 0.000 0.000 0.205 127 D C 0.601 176.871 176.300 -0.051 0.000 0.970 127 D CA 1.090 55.061 54.000 -0.048 0.000 0.851 127 D CB 0.061 40.833 40.800 -0.048 0.000 0.943 127 D HN 0.298 nan 8.370 nan 0.000 0.488 128 C N 0.011 119.287 119.300 -0.039 0.000 3.311 128 C HA 0.596 5.056 4.460 0.000 0.000 0.325 128 C C -1.698 173.268 174.990 -0.041 0.000 1.352 128 C CA -0.921 58.080 59.018 -0.027 0.000 1.308 128 C CB 1.103 28.861 27.740 0.030 0.000 1.619 128 C HN 0.192 nan 8.230 nan 0.000 0.469 129 I N 1.458 122.002 120.570 -0.044 0.000 2.499 129 I HA 0.558 4.728 4.170 0.000 0.000 0.288 129 I C -0.587 175.500 176.117 -0.050 0.000 1.048 129 I CA -0.354 60.912 61.300 -0.056 0.000 1.062 129 I CB 1.701 39.662 38.000 -0.065 0.000 1.238 129 I HN 0.708 nan 8.210 nan 0.000 0.426 130 E N 5.422 125.587 120.200 -0.058 0.000 2.167 130 E HA 0.460 4.810 4.350 0.000 0.000 0.284 130 E C -1.573 175.012 176.600 -0.023 0.000 1.016 130 E CA -0.759 55.617 56.400 -0.039 0.000 0.817 130 E CB 1.426 31.107 29.700 -0.033 0.000 1.080 130 E HN 0.525 nan 8.360 nan 0.000 0.397 131 L N 5.088 126.315 121.223 0.006 0.000 2.295 131 L HA 0.409 4.749 4.340 0.000 0.000 0.285 131 L C -0.956 175.965 176.870 0.085 0.000 1.035 131 L CA -0.344 54.519 54.840 0.039 0.000 0.806 131 L CB 1.342 43.427 42.059 0.043 0.000 1.214 131 L HN 0.537 nan 8.230 nan 0.000 0.426 132 L N 5.528 126.841 121.223 0.149 0.000 2.386 132 L HA 0.680 5.021 4.340 0.000 0.000 0.271 132 L C -2.262 174.713 176.870 0.175 0.000 0.993 132 L CA -1.355 53.597 54.840 0.187 0.000 0.819 132 L CB 1.904 44.142 42.059 0.299 0.000 1.294 132 L HN 0.413 nan 8.230 nan 0.000 0.414 133 P HA 0.165 nan 4.420 nan 0.000 0.276 133 P C 0.289 177.631 177.300 0.070 0.000 1.252 133 P CA -0.436 62.712 63.100 0.080 0.000 0.802 133 P CB 1.039 32.770 31.700 0.050 0.000 1.035 134 G N 0.224 109.058 108.800 0.057 0.000 3.233 134 G HA2 0.132 4.092 3.960 0.000 0.000 0.227 134 G HA3 0.132 4.092 3.960 0.000 0.000 0.227 134 G C 0.984 175.908 174.900 0.040 0.000 1.175 134 G CA -0.239 44.889 45.100 0.047 0.000 0.781 134 G HN 0.594 nan 8.290 nan 0.000 0.542 135 I N -2.166 118.428 120.570 0.039 0.000 3.914 135 I HA 0.489 4.659 4.170 0.000 0.000 0.333 135 I C -0.256 175.879 176.117 0.031 0.000 1.449 135 I CA -0.367 60.952 61.300 0.032 0.000 1.135 135 I CB 0.291 38.307 38.000 0.026 0.000 1.073 135 I HN -0.125 nan 8.210 nan 0.000 0.401 136 I N 2.151 122.743 120.570 0.037 0.000 2.503 136 I HA 0.354 4.524 4.170 0.000 0.000 0.277 136 I C -1.908 174.231 176.117 0.037 0.000 1.078 136 I CA -1.620 59.700 61.300 0.034 0.000 1.184 136 I CB 0.773 38.796 38.000 0.038 0.000 1.353 136 I HN -0.122 nan 8.210 nan 0.000 0.490 137 P HA -0.094 nan 4.420 nan 0.000 0.219 137 P C 1.179 178.499 177.300 0.033 0.000 1.150 137 P CA 1.204 64.324 63.100 0.033 0.000 0.814 137 P CB 0.368 32.086 31.700 0.030 0.000 0.787 138 E N -0.871 119.346 120.200 0.027 0.000 2.208 138 E HA -0.140 4.210 4.350 0.000 0.000 0.193 138 E C 2.071 178.688 176.600 0.029 0.000 0.988 138 E CA 0.646 57.060 56.400 0.023 0.000 0.828 138 E CB -0.253 29.454 29.700 0.012 0.000 0.763 138 E HN 0.185 nan 8.360 nan 0.000 0.478 139 Q N -0.089 119.733 119.800 0.037 0.000 2.187 139 Q HA -0.047 4.293 4.340 0.000 0.000 0.199 139 Q C 2.267 178.322 176.000 0.091 0.000 0.957 139 Q CA 0.712 56.551 55.803 0.060 0.000 0.857 139 Q CB 0.020 28.799 28.738 0.069 0.000 0.929 139 Q HN 0.216 nan 8.270 nan 0.000 0.453 140 V N 0.866 120.822 119.914 0.070 0.000 2.427 140 V HA -0.247 3.873 4.120 0.000 0.000 0.248 140 V C 2.430 178.563 176.094 0.065 0.000 1.051 140 V CA 1.803 64.142 62.300 0.065 0.000 1.048 140 V CB -0.449 31.403 31.823 0.049 0.000 0.666 140 V HN 0.373 nan 8.190 nan 0.000 0.456 141 Q N 0.191 120.025 119.800 0.057 0.000 2.020 141 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 141 Q C 2.349 178.388 176.000 0.066 0.000 0.982 141 Q CA 1.895 57.731 55.803 0.055 0.000 0.838 141 Q CB -0.097 28.666 28.738 0.041 0.000 0.899 141 Q HN 0.548 nan 8.270 nan 0.000 0.423 142 K N -0.382 120.060 120.400 0.070 0.000 2.074 142 K HA -0.165 4.155 4.320 0.000 0.000 0.209 142 K C 2.169 178.853 176.600 0.140 0.000 1.048 142 K CA 1.520 57.860 56.287 0.088 0.000 0.926 142 K CB -0.083 32.457 32.500 0.066 0.000 0.713 142 K HN 0.332 nan 8.250 nan 0.000 0.444 143 M N 0.432 120.124 119.600 0.154 0.000 2.156 143 M HA -0.119 4.361 4.480 0.000 0.000 0.264 143 M C 2.306 178.657 176.300 0.085 0.000 1.067 143 M CA 1.796 57.180 55.300 0.139 0.000 1.131 143 M CB -0.650 32.017 32.600 0.111 0.000 1.368 143 M HN 0.294 nan 8.290 nan 0.000 0.416 144 T N -1.842 112.761 114.554 0.081 0.000 2.867 144 T HA -0.170 4.180 4.350 0.000 0.000 0.268 144 T C 1.531 176.306 174.700 0.125 0.000 1.057 144 T CA 0.978 63.131 62.100 0.089 0.000 1.136 144 T CB -0.424 68.498 68.868 0.089 0.000 0.874 144 T HN 0.420 nan 8.240 nan 0.000 0.466 145 Q N -0.090 119.769 119.800 0.098 0.000 2.373 145 Q HA 0.196 4.536 4.340 0.000 0.000 0.206 145 Q C 1.908 177.952 176.000 0.074 0.000 0.942 145 Q CA 0.075 55.927 55.803 0.081 0.000 0.953 145 Q CB 0.211 28.984 28.738 0.059 0.000 1.022 145 Q HN 0.306 nan 8.270 nan 0.000 0.502 146 K N -0.340 120.109 120.400 0.082 0.000 2.161 146 K HA 0.088 4.408 4.320 0.000 0.000 0.205 146 K C 1.346 177.979 176.600 0.056 0.000 1.035 146 K CA 0.866 57.194 56.287 0.068 0.000 0.970 146 K CB 0.382 32.923 32.500 0.069 0.000 0.866 146 K HN 0.134 nan 8.250 nan 0.000 0.461 147 L N -1.474 119.786 121.223 0.061 0.000 2.577 147 L HA 0.194 4.534 4.340 0.000 0.000 0.225 147 L C -0.134 176.815 176.870 0.132 0.000 1.053 147 L CA 0.048 54.924 54.840 0.060 0.000 0.866 147 L CB -0.256 41.816 42.059 0.021 0.000 1.132 147 L HN 0.264 nan 8.230 nan 0.000 0.486 148 H N 0.724 119.793 119.070 -0.002 0.000 2.740 148 H HA -0.129 4.428 4.556 0.000 0.000 0.327 148 H C -0.593 174.729 175.328 -0.011 0.000 1.077 148 H CA -0.129 55.917 56.048 -0.004 0.000 1.088 148 H CB -1.203 28.556 29.762 -0.003 0.000 1.619 148 H HN 0.143 nan 8.280 nan 0.000 0.386 149 I N 3.869 124.392 120.570 -0.078 0.000 2.488 149 I HA 0.326 4.496 4.170 0.000 0.000 0.299 149 I C -1.550 174.436 176.117 -0.219 0.000 0.984 149 I CA -1.981 59.228 61.300 -0.152 0.000 1.250 149 I CB 1.231 39.180 38.000 -0.086 0.000 1.389 149 I HN 0.254 nan 8.210 nan 0.000 0.488 150 P HA 0.050 nan 4.420 nan 0.000 0.268 150 P C -0.823 176.428 177.300 -0.081 0.000 1.204 150 P CA -0.021 62.976 63.100 -0.171 0.000 0.768 150 P CB 0.968 32.595 31.700 -0.122 0.000 0.842 151 V N 3.426 123.308 119.914 -0.053 0.000 2.495 151 V HA 0.491 4.611 4.120 0.000 0.000 0.298 151 V C -0.407 175.676 176.094 -0.018 0.000 1.031 151 V CA -0.956 61.327 62.300 -0.029 0.000 0.871 151 V CB 1.502 33.314 31.823 -0.019 0.000 0.988 151 V HN 0.266 nan 8.190 nan 0.000 0.432 152 I N 4.614 125.166 120.570 -0.031 0.000 2.499 152 I HA 0.725 4.896 4.170 0.000 0.000 0.296 152 I C 0.652 176.752 176.117 -0.028 0.000 0.992 152 I CA -0.190 61.077 61.300 -0.055 0.000 1.297 152 I CB 1.501 39.431 38.000 -0.117 0.000 1.410 152 I HN 0.956 nan 8.210 nan 0.000 0.507 153 A N 3.770 126.578 122.820 -0.020 0.000 2.355 153 A HA 0.904 5.224 4.320 0.000 0.000 0.324 153 A C -0.064 177.527 177.584 0.013 0.000 1.117 153 A CA -0.375 51.666 52.037 0.008 0.000 0.785 153 A CB 1.695 20.706 19.000 0.018 0.000 1.254 153 A HN 0.911 nan 8.150 nan 0.000 0.453 154 G N -0.858 107.967 108.800 0.041 0.000 2.692 154 G HA2 0.783 4.744 3.960 0.000 0.000 0.291 154 G HA3 0.783 4.744 3.960 0.000 0.000 0.291 154 G C -0.159 174.785 174.900 0.074 0.000 1.423 154 G CA 0.053 45.186 45.100 0.055 0.000 0.843 154 G HN 2.336 nan 8.290 nan 0.000 0.486 155 G N -0.957 107.886 108.800 0.072 0.000 3.338 155 G HA2 0.279 4.239 3.960 0.000 0.000 0.686 155 G HA3 0.279 4.239 3.960 0.000 0.000 0.686 155 G C 0.449 175.378 174.900 0.048 0.000 1.053 155 G CA -0.127 45.013 45.100 0.066 0.000 0.852 155 G HN 1.918 nan 8.290 nan 0.000 0.545 156 L N -0.122 121.124 121.223 0.038 0.000 4.696 156 L HA -0.218 4.122 4.340 0.000 0.000 0.425 156 L C 0.872 177.756 176.870 0.023 0.000 1.115 156 L CA 0.773 55.626 54.840 0.023 0.000 0.996 156 L CB -1.448 40.621 42.059 0.016 0.000 2.077 156 L HN 0.654 nan 8.230 nan 0.000 0.792 157 I N 0.573 121.163 120.570 0.032 0.000 2.347 157 I HA 0.026 4.196 4.170 0.000 0.000 0.294 157 I C 1.557 177.691 176.117 0.029 0.000 1.090 157 I CA 0.648 61.969 61.300 0.035 0.000 1.314 157 I CB 0.654 38.680 38.000 0.043 0.000 1.423 157 I HN 0.108 nan 8.210 nan 0.000 0.503 158 E N 2.662 122.875 120.200 0.022 0.000 2.201 158 E HA 0.009 4.359 4.350 0.000 0.000 0.193 158 E C 0.661 177.284 176.600 0.038 0.000 0.957 158 E CA 0.606 57.012 56.400 0.011 0.000 0.858 158 E CB 0.362 30.056 29.700 -0.012 0.000 0.816 158 E HN 0.753 nan 8.360 nan 0.000 0.475 159 T N -2.861 111.725 114.554 0.053 0.000 2.942 159 T HA 0.321 4.671 4.350 0.000 0.000 0.289 159 T C 0.857 175.627 174.700 0.118 0.000 1.044 159 T CA -0.723 61.423 62.100 0.077 0.000 1.023 159 T CB 1.863 70.758 68.868 0.046 0.000 1.123 159 T HN -0.269 nan 8.240 nan 0.000 0.512 160 S N -0.033 115.753 115.700 0.143 0.000 2.428 160 S HA -0.024 4.446 4.470 0.000 0.000 0.230 160 S C 1.767 176.460 174.600 0.154 0.000 1.014 160 S CA 0.915 59.233 58.200 0.196 0.000 0.957 160 S CB -0.485 62.784 63.200 0.115 0.000 0.784 160 S HN 0.820 nan 8.310 nan 0.000 0.499 161 E N 1.497 121.752 120.200 0.091 0.000 2.058 161 E HA -0.177 4.173 4.350 0.000 0.000 0.194 161 E C 2.222 178.865 176.600 0.072 0.000 0.997 161 E CA 1.310 57.751 56.400 0.068 0.000 0.801 161 E CB -0.172 29.555 29.700 0.044 0.000 0.746 161 E HN 0.523 nan 8.360 nan 0.000 0.450 162 Q N -0.145 119.696 119.800 0.068 0.000 2.119 162 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 162 Q C 2.276 178.313 176.000 0.062 0.000 0.972 162 Q CA 1.267 57.105 55.803 0.057 0.000 0.847 162 Q CB -0.010 28.756 28.738 0.048 0.000 0.903 162 Q HN 0.150 nan 8.270 nan 0.000 0.433 163 V N 1.682 121.646 119.914 0.084 0.000 2.261 163 V HA -0.288 3.832 4.120 0.000 0.000 0.246 163 V C 1.778 177.914 176.094 0.071 0.000 1.047 163 V CA 1.885 64.221 62.300 0.060 0.000 1.015 163 V CB -0.595 31.257 31.823 0.048 0.000 0.642 163 V HN 0.403 nan 8.190 nan 0.000 0.446 164 N N -0.009 118.767 118.700 0.126 0.000 2.084 164 N HA -0.194 4.547 4.740 0.000 0.000 0.190 164 N C 1.944 177.496 175.510 0.069 0.000 1.030 164 N CA 1.496 54.613 53.050 0.112 0.000 0.849 164 N CB -0.397 38.159 38.487 0.115 0.000 1.012 164 N HN 0.580 nan 8.380 nan 0.000 0.423 165 Q N 0.041 119.876 119.800 0.059 0.000 2.096 165 Q HA -0.070 4.270 4.340 0.000 0.000 0.204 165 Q C 2.028 178.052 176.000 0.040 0.000 0.982 165 Q CA 1.036 56.866 55.803 0.045 0.000 0.850 165 Q CB -0.124 28.637 28.738 0.040 0.000 0.901 165 Q HN 0.144 nan 8.270 nan 0.000 0.422 166 V N 0.324 120.261 119.914 0.039 0.000 2.591 166 V HA -0.144 3.976 4.120 0.000 0.000 0.249 166 V C 1.818 177.930 176.094 0.030 0.000 1.053 166 V CA 1.058 63.378 62.300 0.033 0.000 1.068 166 V CB -0.088 31.753 31.823 0.030 0.000 0.689 166 V HN 0.341 nan 8.190 nan 0.000 0.462 167 I N 0.314 120.902 120.570 0.030 0.000 2.439 167 I HA -0.107 4.064 4.170 0.000 0.000 0.251 167 I C 2.477 178.616 176.117 0.037 0.000 1.139 167 I CA 1.278 62.594 61.300 0.028 0.000 1.438 167 I CB -0.419 37.595 38.000 0.023 0.000 1.085 167 I HN 0.355 nan 8.210 nan 0.000 0.427 168 A N -0.465 122.380 122.820 0.041 0.000 2.168 168 A HA -0.071 4.249 4.320 0.000 0.000 0.215 168 A C 2.315 179.922 177.584 0.038 0.000 1.152 168 A CA 1.191 53.252 52.037 0.040 0.000 0.716 168 A CB -0.315 18.709 19.000 0.040 0.000 0.794 168 A HN 0.327 nan 8.150 nan 0.000 0.465 169 S N -1.858 113.865 115.700 0.038 0.000 2.496 169 S HA 0.329 4.799 4.470 0.000 0.000 0.224 169 S C 1.400 176.027 174.600 0.044 0.000 0.996 169 S CA 0.915 59.138 58.200 0.039 0.000 0.927 169 S CB 0.317 63.540 63.200 0.037 0.000 0.774 169 S HN 1.267 nan 8.310 nan 0.000 0.524 170 G N 0.385 109.212 108.800 0.044 0.000 2.613 170 G HA2 0.061 4.021 3.960 0.000 0.000 0.199 170 G HA3 0.061 4.021 3.960 0.000 0.000 0.199 170 G C 0.083 175.005 174.900 0.037 0.000 0.991 170 G CA -0.264 44.867 45.100 0.051 0.000 0.756 170 G HN 0.630 nan 8.290 nan 0.000 0.515 171 A N 0.593 123.430 122.820 0.028 0.000 2.477 171 A HA 0.688 5.009 4.320 0.000 0.000 0.246 171 A C 1.361 178.954 177.584 0.014 0.000 1.078 171 A CA 0.442 52.488 52.037 0.014 0.000 0.770 171 A CB 0.385 19.390 19.000 0.008 0.000 1.011 171 A HN 0.945 nan 8.150 nan 0.000 0.494 172 I N 0.882 121.459 120.570 0.012 0.000 2.584 172 I HA 0.278 4.449 4.170 0.000 0.000 0.255 172 I C 0.844 176.975 176.117 0.025 0.000 1.145 172 I CA 1.440 62.759 61.300 0.031 0.000 1.462 172 I CB 0.015 38.048 38.000 0.055 0.000 1.102 172 I HN 0.775 nan 8.210 nan 0.000 0.433 173 A N -0.644 122.163 122.820 -0.022 0.000 2.536 173 A HA 0.637 4.957 4.320 0.000 0.000 0.293 173 A C -1.545 175.985 177.584 -0.090 0.000 1.119 173 A CA -0.439 51.554 52.037 -0.074 0.000 0.654 173 A CB 1.229 20.142 19.000 -0.145 0.000 1.291 173 A HN -0.147 nan 8.150 nan 0.000 0.439 174 V N 1.178 121.031 119.914 -0.101 0.000 2.604 174 V HA 0.707 4.827 4.120 0.000 0.000 0.305 174 V C 0.124 176.177 176.094 -0.069 0.000 1.043 174 V CA 0.022 62.281 62.300 -0.068 0.000 0.888 174 V CB 1.938 33.730 31.823 -0.051 0.000 0.995 174 V HN 1.219 nan 8.190 nan 0.000 0.429 175 T N 0.249 114.781 114.554 -0.038 0.000 2.859 175 T HA 0.777 5.127 4.350 0.000 0.000 0.281 175 T C -0.340 174.401 174.700 0.068 0.000 1.005 175 T CA -0.663 61.437 62.100 -0.000 0.000 1.025 175 T CB 1.771 70.634 68.868 -0.008 0.000 0.977 175 T HN 0.825 nan 8.240 nan 0.000 0.458 176 T N -0.007 114.631 114.554 0.140 0.000 2.957 176 T HA 0.457 4.807 4.350 0.000 0.000 0.336 176 T C 0.190 175.090 174.700 0.334 0.000 1.462 176 T CA -0.191 62.020 62.100 0.185 0.000 1.073 176 T CB 1.168 70.126 68.868 0.149 0.000 1.319 176 T HN 0.870 nan 8.240 nan 0.000 0.485 177 S N 2.660 118.498 115.700 0.229 0.000 2.568 177 S HA 0.250 4.720 4.470 0.000 0.000 0.232 177 S C 0.478 174.989 174.600 -0.148 0.000 0.975 177 S CA -0.571 57.780 58.200 0.251 0.000 0.949 177 S CB -0.240 63.156 63.200 0.327 0.000 0.829 177 S HN 0.671 nan 8.310 nan 0.000 0.479 178 N N 2.499 121.083 118.700 -0.194 0.000 2.406 178 N HA 0.122 4.862 4.740 0.000 0.000 0.265 178 N C 0.711 175.769 175.510 -0.753 0.000 1.203 178 N CA 0.129 52.988 53.050 -0.319 0.000 0.945 178 N CB 0.801 39.215 38.487 -0.120 0.000 1.165 178 N HN 0.378 nan 8.380 nan 0.000 0.485 179 K N 2.372 122.257 120.400 -0.858 0.000 2.209 179 K HA -0.171 4.149 4.320 0.000 0.000 0.204 179 K C 1.849 178.172 176.600 -0.462 0.000 1.048 179 K CA 0.933 56.563 56.287 -1.095 0.000 0.940 179 K CB -0.080 32.056 32.500 -0.607 0.000 0.729 179 K HN 0.570 nan 8.250 nan 0.000 0.451 180 H N 0.574 119.459 119.070 -0.307 0.000 2.321 180 H HA -0.117 4.439 4.556 0.000 0.000 0.300 180 H C 1.243 176.553 175.328 -0.029 0.000 1.087 180 H CA 1.728 57.706 56.048 -0.117 0.000 1.319 180 H CB 0.203 29.914 29.762 -0.085 0.000 1.379 180 H HN 0.137 nan 8.280 nan 0.000 0.501 181 L N -1.693 119.497 121.223 -0.056 0.000 2.645 181 L HA 0.113 4.453 4.340 0.000 0.000 0.234 181 L C 1.481 178.463 176.870 0.187 0.000 1.165 181 L CA -0.151 54.706 54.840 0.027 0.000 0.944 181 L CB -0.668 41.483 42.059 0.152 0.000 1.149 181 L HN 0.111 nan 8.230 nan 0.000 0.446 182 W N 1.269 122.561 121.300 -0.012 0.000 2.436 182 W HA 0.058 4.718 4.660 0.000 0.000 0.284 182 W C 1.594 178.106 176.519 -0.011 0.000 1.225 182 W CA 0.536 57.879 57.345 -0.003 0.000 1.271 182 W CB -0.161 29.304 29.460 0.007 0.000 1.114 182 W HN 0.394 nan 8.180 nan 0.000 0.559 183 E N -1.637 118.671 120.200 0.181 0.000 2.603 183 E HA 0.157 4.507 4.350 0.000 0.000 0.211 183 E C 2.037 178.651 176.600 0.022 0.000 0.995 183 E CA 0.138 56.589 56.400 0.084 0.000 0.990 183 E CB 0.401 30.138 29.700 0.062 0.000 1.036 183 E HN 0.091 nan 8.360 nan 0.000 0.475 184 G N 0.202 109.011 108.800 0.014 0.000 2.408 184 G HA2 -0.086 3.874 3.960 0.000 0.000 0.213 184 G HA3 -0.086 3.874 3.960 0.000 0.000 0.213 184 G C 0.820 175.742 174.900 0.037 0.000 1.177 184 G CA 0.093 45.175 45.100 -0.030 0.000 0.802 184 G HN 0.210 nan 8.290 nan 0.000 0.533 185 H N 0.000 119.078 119.070 0.014 0.000 2.539 185 H HA 0.000 4.556 4.556 0.000 0.000 0.296 185 H CA 0.000 56.062 56.048 0.024 0.000 1.023 185 H CB 0.000 29.784 29.762 0.037 0.000 1.292 185 H HN 0.000 nan 8.280 nan 0.000 0.496