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 1fnv_1_A DATA FIRST_RESID 1 DATA SEQUENCE QQDPDPSQLH RSSLVKNLQN IYFLYEGDPV THENVKSVDQ LLSHDLIYNV DATA SEQUENCE SGPNYDKLKT ELKNQEMATL FKDKNVDIYG VEYYHLcYLC ENAERSAcIY DATA SEQUENCE GGVTNHEGNH LEIPKKIVVK VSIDGIQSLS FDIETNKKMV TAQELDYKVR DATA SEQUENCE KYTIDNKQLY TNGPSKYETG YIKFIPKNKE SFWFDFFPEP EFTQSKYLMI DATA SEQUENCE YKDNETLDNK TSQIEVYLTT K 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.134 176.000 0.224 0.000 1.003 1 Q CA 0.000 55.905 55.803 0.169 0.000 1.022 1 Q CB 0.000 28.833 28.738 0.158 0.000 1.108 2 Q N 1.954 121.865 119.800 0.186 0.000 2.212 2 Q HA 0.334 4.675 4.340 0.001 0.000 0.238 2 Q C -0.741 175.309 176.000 0.083 0.000 0.955 2 Q CA -0.261 55.615 55.803 0.123 0.000 0.906 2 Q CB 0.709 29.482 28.738 0.059 0.000 1.215 2 Q HN 0.529 nan 8.270 nan 0.000 0.478 3 D N 2.947 123.312 120.400 -0.058 0.000 2.703 3 D HA 0.008 4.648 4.640 0.001 0.000 0.225 3 D C -1.954 174.107 176.300 -0.397 0.000 1.119 3 D CA 0.191 54.021 54.000 -0.283 0.000 0.845 3 D CB 0.001 40.670 40.800 -0.217 0.000 1.182 3 D HN 0.354 nan 8.370 nan 0.000 0.493 4 P HA 0.066 nan 4.420 nan 0.000 0.272 4 P C -0.667 176.355 177.300 -0.463 0.000 1.223 4 P CA -0.300 62.285 63.100 -0.859 0.000 0.784 4 P CB 0.776 31.385 31.700 -1.818 0.000 0.923 5 D N 2.304 122.543 120.400 -0.269 0.000 2.232 5 D HA 0.227 4.867 4.640 0.001 0.000 0.242 5 D C -1.711 174.517 176.300 -0.120 0.000 1.093 5 D CA -2.442 51.471 54.000 -0.144 0.000 0.845 5 D CB 0.541 41.302 40.800 -0.066 0.000 1.124 5 D HN 0.084 nan 8.370 nan 0.000 0.467 6 P HA -0.116 nan 4.420 nan 0.000 0.245 6 P C 0.136 177.434 177.300 -0.003 0.000 1.203 6 P CA 0.837 63.918 63.100 -0.032 0.000 0.754 6 P CB -0.005 31.690 31.700 -0.009 0.000 0.896 7 S N -3.417 112.282 115.700 -0.003 0.000 2.554 7 S HA 0.083 4.554 4.470 0.001 0.000 0.227 7 S C 1.511 176.144 174.600 0.055 0.000 1.050 7 S CA -0.288 57.927 58.200 0.025 0.000 0.927 7 S CB -0.326 62.885 63.200 0.018 0.000 0.859 7 S HN 0.113 nan 8.310 nan 0.000 0.494 8 Q N 0.883 120.714 119.800 0.052 0.000 2.403 8 Q HA 0.346 4.687 4.340 0.001 0.000 0.203 8 Q C -0.251 175.873 176.000 0.206 0.000 0.932 8 Q CA 0.113 55.990 55.803 0.124 0.000 0.945 8 Q CB -0.008 28.804 28.738 0.123 0.000 1.045 8 Q HN 0.556 nan 8.270 nan 0.000 0.511 9 L N 0.711 122.026 121.223 0.154 0.000 2.375 9 L HA 0.264 4.605 4.340 0.001 0.000 0.271 9 L C 0.194 177.264 176.870 0.334 0.000 1.107 9 L CA -0.517 54.452 54.840 0.215 0.000 0.806 9 L CB 0.797 42.940 42.059 0.141 0.000 1.146 9 L HN 0.192 nan 8.230 nan 0.000 0.447 10 H N 2.050 121.227 119.070 0.178 0.000 2.525 10 H HA 0.332 4.889 4.556 0.001 0.000 0.339 10 H C -0.578 174.773 175.328 0.038 0.000 1.109 10 H CA -0.834 55.296 56.048 0.137 0.000 1.352 10 H CB 1.038 30.922 29.762 0.204 0.000 1.461 10 H HN 0.387 nan 8.280 nan 0.000 0.533 11 R N 1.213 121.763 120.500 0.084 0.000 2.288 11 R HA 0.064 4.405 4.340 0.001 0.000 0.326 11 R C 1.110 177.316 176.300 -0.158 0.000 0.959 11 R CA -0.276 55.767 56.100 -0.095 0.000 0.834 11 R CB 1.227 31.502 30.300 -0.042 0.000 1.157 11 R HN 0.754 nan 8.270 nan 0.000 0.470 12 S N 1.057 116.486 115.700 -0.453 0.000 2.428 12 S HA -0.273 4.198 4.470 0.001 0.000 0.240 12 S C 1.784 176.344 174.600 -0.066 0.000 1.036 12 S CA 1.859 59.880 58.200 -0.299 0.000 1.009 12 S CB -0.300 62.586 63.200 -0.523 0.000 0.803 12 S HN 0.661 nan 8.310 nan 0.000 0.486 13 S N 1.903 117.555 115.700 -0.079 0.000 2.447 13 S HA 0.119 4.589 4.470 0.001 0.000 0.233 13 S C 1.652 176.257 174.600 0.008 0.000 1.006 13 S CA 0.944 59.131 58.200 -0.023 0.000 0.957 13 S CB -0.714 62.467 63.200 -0.032 0.000 0.773 13 S HN 0.582 nan 8.310 nan 0.000 0.507 14 L N 1.273 122.503 121.223 0.013 0.000 2.567 14 L HA 0.264 4.605 4.340 0.001 0.000 0.225 14 L C 0.182 177.094 176.870 0.069 0.000 1.119 14 L CA -0.165 54.695 54.840 0.033 0.000 0.871 14 L CB 0.029 42.103 42.059 0.024 0.000 1.036 14 L HN 0.160 nan 8.230 nan 0.000 0.459 15 V N 1.226 121.203 119.914 0.105 0.000 2.649 15 V HA 0.004 4.125 4.120 0.001 0.000 0.292 15 V C 1.059 177.239 176.094 0.143 0.000 1.055 15 V CA -0.145 62.263 62.300 0.179 0.000 1.023 15 V CB 1.454 33.441 31.823 0.272 0.000 0.992 15 V HN 0.355 nan 8.190 nan 0.000 0.480 16 K N 3.654 124.128 120.400 0.123 0.000 2.057 16 K HA 0.140 4.461 4.320 0.001 0.000 0.209 16 K C 0.506 177.158 176.600 0.088 0.000 1.028 16 K CA 0.299 56.629 56.287 0.071 0.000 0.950 16 K CB 0.006 32.516 32.500 0.017 0.000 0.784 16 K HN 0.463 nan 8.250 nan 0.000 0.448 17 N N 1.790 120.525 118.700 0.058 0.000 3.298 17 N HA 0.059 4.799 4.740 0.001 0.000 0.292 17 N C 0.439 176.089 175.510 0.234 0.000 1.271 17 N CA -0.034 53.069 53.050 0.089 0.000 1.184 17 N CB 1.072 39.557 38.487 -0.003 0.000 1.452 17 N HN 0.209 nan 8.380 nan 0.000 0.534 18 L N 1.937 123.325 121.223 0.274 0.000 2.141 18 L HA -0.154 4.187 4.340 0.001 0.000 0.209 18 L C 2.512 179.576 176.870 0.324 0.000 1.094 18 L CA 1.566 56.614 54.840 0.347 0.000 0.763 18 L CB -0.279 41.969 42.059 0.315 0.000 0.908 18 L HN 0.368 nan 8.230 nan 0.000 0.437 19 Q N -0.403 119.572 119.800 0.292 0.000 2.156 19 Q HA -0.313 4.028 4.340 0.001 0.000 0.211 19 Q C 1.544 177.860 176.000 0.528 0.000 0.995 19 Q CA 2.201 58.229 55.803 0.375 0.000 0.877 19 Q CB -1.566 27.409 28.738 0.395 0.000 0.920 19 Q HN 0.573 nan 8.270 nan 0.000 0.416 20 N N 0.847 119.791 118.700 0.405 0.000 2.334 20 N HA -0.107 4.634 4.740 0.001 0.000 0.187 20 N C 1.773 177.476 175.510 0.322 0.000 1.016 20 N CA 1.300 54.566 53.050 0.361 0.000 0.879 20 N CB -0.162 38.499 38.487 0.290 0.000 0.965 20 N HN 0.322 nan 8.380 nan 0.000 0.438 21 I N 0.139 120.835 120.570 0.211 0.000 2.233 21 I HA -0.214 3.956 4.170 0.001 0.000 0.243 21 I C 2.138 178.221 176.117 -0.058 0.000 1.093 21 I CA 0.575 61.839 61.300 -0.059 0.000 1.380 21 I CB -1.210 36.573 38.000 -0.362 0.000 1.067 21 I HN 0.061 nan 8.210 nan 0.000 0.413 22 Y N 2.452 122.701 120.300 -0.084 0.000 1.940 22 Y HA -0.364 4.187 4.550 0.001 0.000 0.250 22 Y C 2.546 178.465 175.900 0.032 0.000 1.132 22 Y CA 1.999 60.064 58.100 -0.058 0.000 1.079 22 Y CB -1.206 37.233 38.460 -0.034 0.000 0.940 22 Y HN 0.054 nan 8.280 nan 0.000 0.490 23 F N 0.010 119.974 119.950 0.022 0.000 2.214 23 F HA -0.312 4.216 4.527 0.001 0.000 0.302 23 F C 2.359 178.121 175.800 -0.063 0.000 1.063 23 F CA 1.541 59.502 58.000 -0.063 0.000 1.319 23 F CB -1.035 38.023 39.000 0.096 0.000 1.046 23 F HN 0.148 nan 8.300 nan 0.000 0.505 24 L N -1.947 119.377 121.223 0.169 0.000 2.056 24 L HA -0.216 4.124 4.340 0.001 0.000 0.207 24 L C 1.786 178.577 176.870 -0.132 0.000 1.078 24 L CA 1.384 56.234 54.840 0.017 0.000 0.749 24 L CB -0.606 41.492 42.059 0.064 0.000 0.901 24 L HN 0.146 nan 8.230 nan 0.000 0.433 25 Y N -1.504 118.768 120.300 -0.046 0.000 2.449 25 Y HA 0.010 4.561 4.550 0.001 0.000 0.254 25 Y C 2.127 178.080 175.900 0.087 0.000 1.140 25 Y CA 0.044 58.221 58.100 0.129 0.000 1.272 25 Y CB 0.166 38.678 38.460 0.088 0.000 1.114 25 Y HN 0.086 nan 8.280 nan 0.000 0.525 26 E N 0.390 120.558 120.200 -0.054 0.000 2.472 26 E HA 0.185 4.536 4.350 0.001 0.000 0.196 26 E C 1.121 177.670 176.600 -0.085 0.000 1.033 26 E CA 0.133 56.403 56.400 -0.217 0.000 0.886 26 E CB 0.061 29.268 29.700 -0.821 0.000 0.944 26 E HN 0.259 nan 8.360 nan 0.000 0.492 27 G N -0.415 108.374 108.800 -0.018 0.000 2.535 27 G HA2 0.227 4.188 3.960 0.001 0.000 0.303 27 G HA3 0.227 4.188 3.960 0.001 0.000 0.303 27 G C -0.710 174.202 174.900 0.020 0.000 1.237 27 G CA -0.680 44.433 45.100 0.022 0.000 0.986 27 G HN 0.043 nan 8.290 nan 0.000 0.494 28 D N 1.774 122.183 120.400 0.015 0.000 2.325 28 D HA 0.231 4.871 4.640 0.001 0.000 0.251 28 D C -1.489 174.720 176.300 -0.152 0.000 1.196 28 D CA -0.502 53.488 54.000 -0.016 0.000 0.866 28 D CB 1.542 42.354 40.800 0.019 0.000 1.101 28 D HN 0.138 nan 8.370 nan 0.000 0.476 29 P HA 0.027 nan 4.420 nan 0.000 0.272 29 P C -0.231 176.826 177.300 -0.406 0.000 1.254 29 P CA -0.439 62.326 63.100 -0.557 0.000 0.795 29 P CB 0.868 32.015 31.700 -0.922 0.000 1.022 30 V N 0.824 120.463 119.914 -0.459 0.000 2.432 30 V HA 0.363 4.484 4.120 0.001 0.000 0.275 30 V C 0.655 176.487 176.094 -0.436 0.000 1.043 30 V CA 0.052 62.153 62.300 -0.331 0.000 0.925 30 V CB 0.630 32.291 31.823 -0.271 0.000 0.985 30 V HN 0.816 nan 8.190 nan 0.000 0.466 31 T N 1.512 115.799 114.554 -0.444 0.000 2.937 31 T HA 0.634 4.984 4.350 0.001 0.000 0.297 31 T C -0.944 173.395 174.700 -0.601 0.000 0.991 31 T CA -0.680 61.190 62.100 -0.383 0.000 0.990 31 T CB 1.169 69.902 68.868 -0.224 0.000 0.991 31 T HN 0.667 nan 8.240 nan 0.000 0.440 32 H N 1.784 120.844 119.070 -0.017 0.000 2.947 32 H HA 0.452 5.009 4.556 0.001 0.000 0.354 32 H C -0.897 174.439 175.328 0.014 0.000 1.085 32 H CA -0.585 55.462 56.048 -0.002 0.000 1.253 32 H CB 2.240 31.984 29.762 -0.030 0.000 1.757 32 H HN 0.758 nan 8.280 nan 0.000 0.523 33 E N 1.161 121.464 120.200 0.171 0.000 2.256 33 E HA 0.166 4.517 4.350 0.001 0.000 0.267 33 E C -0.439 176.279 176.600 0.197 0.000 0.892 33 E CA -1.053 55.457 56.400 0.184 0.000 0.775 33 E CB 2.230 32.023 29.700 0.156 0.000 1.207 33 E HN 0.556 nan 8.360 nan 0.000 0.420 34 N N 0.808 119.674 118.700 0.277 0.000 2.641 34 N HA -0.182 4.558 4.740 0.001 0.000 0.267 34 N C -1.355 174.169 175.510 0.024 0.000 1.087 34 N CA 0.798 53.831 53.050 -0.028 0.000 0.731 34 N CB -0.935 37.384 38.487 -0.280 0.000 0.886 34 N HN 0.405 nan 8.380 nan 0.000 0.547 35 V N -2.010 117.956 119.914 0.085 0.000 3.102 35 V HA 0.877 4.998 4.120 0.001 0.000 0.312 35 V C -0.031 176.190 176.094 0.212 0.000 1.135 35 V CA -0.958 61.415 62.300 0.121 0.000 1.022 35 V CB 2.250 34.144 31.823 0.119 0.000 1.056 35 V HN 0.345 nan 8.190 nan 0.000 0.436 36 K N 1.289 121.823 120.400 0.224 0.000 2.375 36 K HA 0.704 5.025 4.320 0.001 0.000 0.249 36 K C 0.075 176.706 176.600 0.052 0.000 0.942 36 K CA 0.127 56.525 56.287 0.185 0.000 0.806 36 K CB 2.222 34.762 32.500 0.067 0.000 1.227 36 K HN 1.281 nan 8.250 nan 0.000 0.430 37 S N 0.828 116.388 115.700 -0.233 0.000 2.587 37 S HA 0.161 4.632 4.470 0.001 0.000 0.260 37 S C 0.775 175.183 174.600 -0.319 0.000 1.353 37 S CA 0.077 57.859 58.200 -0.697 0.000 0.995 37 S CB 0.962 63.811 63.200 -0.586 0.000 0.912 37 S HN 0.794 nan 8.310 nan 0.000 0.568 38 V N -3.335 116.398 119.914 -0.302 0.000 3.432 38 V HA 0.522 4.643 4.120 0.001 0.000 0.290 38 V C -0.494 175.525 176.094 -0.126 0.000 1.591 38 V CA 0.206 62.410 62.300 -0.159 0.000 1.069 38 V CB -0.727 31.029 31.823 -0.111 0.000 0.892 38 V HN 0.940 nan 8.190 nan 0.000 0.436 39 D N 0.359 120.671 120.400 -0.147 0.000 3.072 39 D HA 0.329 4.970 4.640 0.001 0.000 0.282 39 D C -1.679 174.550 176.300 -0.119 0.000 1.110 39 D CA 0.078 54.016 54.000 -0.104 0.000 0.723 39 D CB 1.114 41.867 40.800 -0.078 0.000 1.350 39 D HN 0.598 nan 8.370 nan 0.000 0.451 40 Q N 1.574 121.319 119.800 -0.092 0.000 2.284 40 Q HA 0.478 4.819 4.340 0.001 0.000 0.269 40 Q C -0.740 175.213 176.000 -0.079 0.000 1.026 40 Q CA -0.910 54.836 55.803 -0.096 0.000 0.831 40 Q CB 2.263 30.945 28.738 -0.094 0.000 1.322 40 Q HN 0.433 nan 8.270 nan 0.000 0.419 41 L N 3.111 124.282 121.223 -0.087 0.000 1.961 41 L HA 0.160 4.501 4.340 0.001 0.000 0.209 41 L C 0.100 176.924 176.870 -0.077 0.000 1.075 41 L CA 1.729 56.524 54.840 -0.074 0.000 0.749 41 L CB -0.188 41.826 42.059 -0.075 0.000 0.890 41 L HN 0.782 nan 8.230 nan 0.000 0.433 42 L N -1.741 119.414 121.223 -0.114 0.000 2.421 42 L HA 0.275 4.616 4.340 0.001 0.000 0.267 42 L C 1.483 178.311 176.870 -0.071 0.000 1.036 42 L CA -0.366 54.424 54.840 -0.083 0.000 0.829 42 L CB 1.213 43.222 42.059 -0.084 0.000 1.437 42 L HN -0.106 nan 8.230 nan 0.000 0.488 43 S N -1.194 114.525 115.700 0.031 0.000 2.562 43 S HA -0.031 4.440 4.470 0.001 0.000 0.221 43 S C 0.685 175.343 174.600 0.097 0.000 0.975 43 S CA 0.178 58.413 58.200 0.058 0.000 0.918 43 S CB -0.364 62.883 63.200 0.078 0.000 0.772 43 S HN 0.626 nan 8.310 nan 0.000 0.531 44 H N 0.573 119.629 119.070 -0.023 0.000 2.492 44 H HA 0.484 5.040 4.556 0.001 0.000 0.264 44 H C -0.945 174.362 175.328 -0.035 0.000 1.150 44 H CA -0.640 55.395 56.048 -0.021 0.000 0.962 44 H CB -0.528 29.221 29.762 -0.021 0.000 1.766 44 H HN 0.416 nan 8.280 nan 0.000 0.589 45 D N 0.142 120.376 120.400 -0.276 0.000 2.626 45 D HA 0.603 5.243 4.640 0.001 0.000 0.278 45 D C -0.986 175.235 176.300 -0.132 0.000 1.211 45 D CA -0.830 53.024 54.000 -0.243 0.000 0.903 45 D CB 1.831 42.419 40.800 -0.353 0.000 1.408 45 D HN 0.119 nan 8.370 nan 0.000 0.454 46 L N -0.340 120.827 121.223 -0.095 0.000 2.466 46 L HA 0.546 4.887 4.340 0.001 0.000 0.258 46 L C -1.048 175.766 176.870 -0.093 0.000 0.973 46 L CA -0.965 53.815 54.840 -0.101 0.000 0.826 46 L CB 2.226 44.262 42.059 -0.039 0.000 1.372 46 L HN 0.453 nan 8.230 nan 0.000 0.409 47 I N 1.610 122.052 120.570 -0.214 0.000 2.433 47 I HA 0.414 4.585 4.170 0.001 0.000 0.292 47 I C -1.272 174.669 176.117 -0.292 0.000 1.001 47 I CA -0.578 60.638 61.300 -0.141 0.000 1.119 47 I CB 1.811 39.749 38.000 -0.104 0.000 1.289 47 I HN 0.376 nan 8.210 nan 0.000 0.438 48 Y N 3.343 123.613 120.300 -0.051 0.000 2.468 48 Y HA 0.284 4.835 4.550 0.001 0.000 0.342 48 Y C 0.288 176.155 175.900 -0.055 0.000 1.021 48 Y CA -0.954 57.115 58.100 -0.052 0.000 1.079 48 Y CB 1.311 39.734 38.460 -0.061 0.000 1.226 48 Y HN 0.453 nan 8.280 nan 0.000 0.460 49 N N 2.331 121.077 118.700 0.077 0.000 3.083 49 N HA 0.410 5.150 4.740 0.001 0.000 0.260 49 N C -1.342 174.162 175.510 -0.009 0.000 1.163 49 N CA -0.286 52.779 53.050 0.024 0.000 1.060 49 N CB 0.015 38.502 38.487 0.000 0.000 1.345 49 N HN 0.493 nan 8.380 nan 0.000 0.515 50 V N -1.109 118.786 119.914 -0.033 0.000 3.164 50 V HA 0.815 4.936 4.120 0.001 0.000 0.313 50 V C -0.147 175.922 176.094 -0.042 0.000 1.188 50 V CA -0.806 61.394 62.300 -0.167 0.000 1.058 50 V CB 1.720 33.177 31.823 -0.611 0.000 1.110 50 V HN 0.240 nan 8.190 nan 0.000 0.453 51 S N -0.846 114.815 115.700 -0.065 0.000 2.546 51 S HA 0.949 5.420 4.470 0.001 0.000 0.274 51 S C -0.098 174.307 174.600 -0.325 0.000 1.121 51 S CA -0.001 58.081 58.200 -0.196 0.000 0.887 51 S CB 1.650 64.763 63.200 -0.145 0.000 1.094 51 S HN 1.584 nan 8.310 nan 0.000 0.474 52 G N 1.021 109.221 108.800 -1.000 0.000 2.827 52 G HA2 0.646 4.607 3.960 0.001 0.000 0.296 52 G HA3 0.646 4.607 3.960 0.001 0.000 0.296 52 G C -2.366 172.205 174.900 -0.548 0.000 1.362 52 G CA -1.117 43.534 45.100 -0.749 0.000 0.809 52 G HN 0.439 nan 8.290 nan 0.000 0.522 53 P HA -0.075 nan 4.420 nan 0.000 0.219 53 P C 0.281 177.518 177.300 -0.106 0.000 1.146 53 P CA 1.026 64.058 63.100 -0.114 0.000 0.808 53 P CB 0.344 32.034 31.700 -0.016 0.000 0.779 54 N N -1.405 117.258 118.700 -0.062 0.000 2.365 54 N HA 0.140 4.880 4.740 0.001 0.000 0.257 54 N C -0.478 175.094 175.510 0.102 0.000 1.287 54 N CA -0.179 52.856 53.050 -0.025 0.000 0.882 54 N CB 0.798 39.212 38.487 -0.121 0.000 1.250 54 N HN 0.341 nan 8.380 nan 0.000 0.507 55 Y N -1.837 118.455 120.300 -0.014 0.000 2.687 55 Y HA 0.373 4.924 4.550 0.001 0.000 0.338 55 Y C -1.357 174.547 175.900 0.006 0.000 1.189 55 Y CA -1.214 56.887 58.100 0.002 0.000 1.097 55 Y CB 0.435 38.925 38.460 0.050 0.000 1.342 55 Y HN -0.192 nan 8.280 nan 0.000 0.461 56 D N -0.357 120.110 120.400 0.111 0.000 2.602 56 D HA 0.258 4.899 4.640 0.001 0.000 0.265 56 D C -0.804 175.556 176.300 0.099 0.000 1.454 56 D CA -0.293 53.732 54.000 0.042 0.000 0.795 56 D CB 0.590 41.380 40.800 -0.017 0.000 1.140 56 D HN 0.399 nan 8.370 nan 0.000 0.486 57 K N 0.551 121.061 120.400 0.184 0.000 2.557 57 K HA 0.554 4.875 4.320 0.001 0.000 0.257 57 K C -1.733 174.928 176.600 0.101 0.000 0.933 57 K CA -0.642 55.710 56.287 0.108 0.000 0.820 57 K CB 2.860 35.390 32.500 0.051 0.000 1.330 57 K HN 0.116 nan 8.250 nan 0.000 0.432 58 L N 0.682 121.937 121.223 0.053 0.000 2.434 58 L HA 0.636 4.977 4.340 0.001 0.000 0.260 58 L C -1.315 175.554 176.870 -0.001 0.000 0.983 58 L CA -0.334 54.491 54.840 -0.025 0.000 0.820 58 L CB 2.061 44.095 42.059 -0.041 0.000 1.361 58 L HN 0.639 nan 8.230 nan 0.000 0.410 59 K N 1.190 121.551 120.400 -0.066 0.000 2.443 59 K HA 0.754 5.074 4.320 0.001 0.000 0.251 59 K C -1.631 174.922 176.600 -0.078 0.000 0.972 59 K CA -0.537 55.717 56.287 -0.055 0.000 0.833 59 K CB 2.186 34.626 32.500 -0.099 0.000 1.317 59 K HN 0.684 nan 8.250 nan 0.000 0.441 60 T N 1.912 116.424 114.554 -0.071 0.000 3.313 60 T HA 0.176 4.527 4.350 0.001 0.000 0.333 60 T C -1.457 173.154 174.700 -0.148 0.000 0.904 60 T CA -0.592 61.449 62.100 -0.098 0.000 1.079 60 T CB 0.434 69.276 68.868 -0.044 0.000 1.017 60 T HN 0.610 nan 8.240 nan 0.000 0.471 61 E N 4.026 124.063 120.200 -0.272 0.000 2.414 61 E HA 0.306 4.656 4.350 0.001 0.000 0.263 61 E C 0.070 176.618 176.600 -0.087 0.000 1.000 61 E CA -0.051 56.199 56.400 -0.251 0.000 0.914 61 E CB 1.146 30.632 29.700 -0.357 0.000 0.948 61 E HN 0.536 nan 8.360 nan 0.000 0.444 62 L N 2.136 123.353 121.223 -0.010 0.000 2.491 62 L HA 0.271 4.612 4.340 0.001 0.000 0.264 62 L C 1.742 178.667 176.870 0.092 0.000 1.053 62 L CA -0.758 54.093 54.840 0.018 0.000 0.858 62 L CB 0.416 42.458 42.059 -0.029 0.000 1.519 62 L HN 0.507 nan 8.230 nan 0.000 0.508 63 K N 0.138 120.566 120.400 0.047 0.000 1.965 63 K HA -0.135 4.185 4.320 0.001 0.000 0.214 63 K C 0.113 176.738 176.600 0.043 0.000 1.046 63 K CA 1.855 58.164 56.287 0.037 0.000 0.944 63 K CB 0.112 32.620 32.500 0.013 0.000 0.726 63 K HN 0.802 nan 8.250 nan 0.000 0.441 64 N N -2.576 116.158 118.700 0.057 0.000 2.972 64 N HA -0.027 4.714 4.740 0.001 0.000 0.262 64 N C 0.107 175.670 175.510 0.088 0.000 1.478 64 N CA -0.744 52.337 53.050 0.052 0.000 0.841 64 N CB 0.703 39.197 38.487 0.011 0.000 1.512 64 N HN 0.025 nan 8.380 nan 0.000 0.548 65 Q N -0.512 119.333 119.800 0.075 0.000 2.096 65 Q HA -0.267 4.073 4.340 0.001 0.000 0.208 65 Q C 0.448 176.491 176.000 0.071 0.000 0.993 65 Q CA 2.289 58.137 55.803 0.075 0.000 0.862 65 Q CB -0.139 28.628 28.738 0.049 0.000 0.915 65 Q HN 0.677 nan 8.270 nan 0.000 0.416 66 E N -0.010 120.227 120.200 0.062 0.000 2.265 66 E HA -0.146 4.205 4.350 0.001 0.000 0.196 66 E C 1.585 178.248 176.600 0.105 0.000 0.996 66 E CA 1.127 57.566 56.400 0.065 0.000 0.832 66 E CB -0.108 29.621 29.700 0.048 0.000 0.756 66 E HN 0.459 nan 8.360 nan 0.000 0.491 67 M N -0.447 119.233 119.600 0.133 0.000 2.191 67 M HA 0.023 4.504 4.480 0.001 0.000 0.262 67 M C 2.097 178.579 176.300 0.302 0.000 1.083 67 M CA 1.343 56.781 55.300 0.231 0.000 1.154 67 M CB -0.028 32.671 32.600 0.165 0.000 1.344 67 M HN 0.163 nan 8.290 nan 0.000 0.431 68 A N 0.353 123.279 122.820 0.177 0.000 1.859 68 A HA -0.215 4.106 4.320 0.001 0.000 0.217 68 A C 1.851 179.540 177.584 0.175 0.000 1.198 68 A CA 2.467 54.597 52.037 0.154 0.000 0.629 68 A CB -1.877 17.166 19.000 0.072 0.000 0.830 68 A HN 0.686 nan 8.150 nan 0.000 0.446 69 T N -2.265 112.358 114.554 0.114 0.000 3.829 69 T HA 0.335 4.685 4.350 0.001 0.000 0.251 69 T C 0.740 175.484 174.700 0.074 0.000 1.030 69 T CA 0.937 63.083 62.100 0.076 0.000 0.954 69 T CB -0.214 68.681 68.868 0.045 0.000 1.120 69 T HN 0.435 nan 8.240 nan 0.000 0.633 70 L N -1.770 119.530 121.223 0.129 0.000 2.885 70 L HA 0.449 4.790 4.340 0.001 0.000 0.251 70 L C 0.464 177.279 176.870 -0.092 0.000 1.071 70 L CA -0.077 54.764 54.840 0.002 0.000 0.956 70 L CB 0.641 42.689 42.059 -0.018 0.000 1.483 70 L HN 0.246 nan 8.230 nan 0.000 0.525 71 F N 0.181 120.154 119.950 0.038 0.000 2.641 71 F HA 0.268 4.796 4.527 0.001 0.000 0.302 71 F C 1.886 177.716 175.800 0.050 0.000 1.098 71 F CA -0.066 57.971 58.000 0.061 0.000 1.318 71 F CB -0.011 39.042 39.000 0.090 0.000 1.035 71 F HN -0.092 nan 8.300 nan 0.000 0.551 72 K N 0.311 120.808 120.400 0.162 0.000 2.147 72 K HA -0.146 4.175 4.320 0.001 0.000 0.205 72 K C 0.459 177.077 176.600 0.029 0.000 1.049 72 K CA 1.671 57.996 56.287 0.064 0.000 0.936 72 K CB 0.111 32.629 32.500 0.031 0.000 0.722 72 K HN 0.097 nan 8.250 nan 0.000 0.446 73 D N -0.567 119.854 120.400 0.036 0.000 2.527 73 D HA 0.094 4.734 4.640 0.001 0.000 0.224 73 D C -0.625 175.695 176.300 0.033 0.000 1.217 73 D CA 0.023 54.035 54.000 0.021 0.000 0.819 73 D CB 0.661 41.461 40.800 0.001 0.000 1.061 73 D HN -0.061 nan 8.370 nan 0.000 0.515 74 K N 0.573 121.006 120.400 0.055 0.000 2.098 74 K HA 0.339 4.659 4.320 0.001 0.000 0.244 74 K C 0.255 176.920 176.600 0.108 0.000 1.014 74 K CA -0.431 55.888 56.287 0.052 0.000 0.917 74 K CB 0.626 33.130 32.500 0.006 0.000 1.072 74 K HN -0.196 nan 8.250 nan 0.000 0.477 75 N N 1.059 119.815 118.700 0.093 0.000 2.414 75 N HA 0.218 4.958 4.740 0.001 0.000 0.256 75 N C -0.874 174.745 175.510 0.182 0.000 1.029 75 N CA -0.241 52.873 53.050 0.106 0.000 0.948 75 N CB 0.972 39.468 38.487 0.015 0.000 1.102 75 N HN 0.350 nan 8.380 nan 0.000 0.496 76 V N -0.575 119.465 119.914 0.210 0.000 3.074 76 V HA 0.607 4.728 4.120 0.001 0.000 0.314 76 V C -0.607 175.582 176.094 0.158 0.000 1.117 76 V CA -1.005 61.425 62.300 0.216 0.000 1.014 76 V CB 2.705 34.677 31.823 0.248 0.000 1.057 76 V HN 0.308 nan 8.190 nan 0.000 0.438 77 D N 1.905 122.371 120.400 0.111 0.000 2.308 77 D HA 0.589 5.229 4.640 0.001 0.000 0.242 77 D C -0.648 175.656 176.300 0.006 0.000 1.059 77 D CA 0.052 54.088 54.000 0.061 0.000 0.830 77 D CB 2.326 43.135 40.800 0.015 0.000 1.161 77 D HN 0.568 nan 8.370 nan 0.000 0.494 78 I N 2.334 122.889 120.570 -0.025 0.000 2.359 78 I HA 0.271 4.442 4.170 0.001 0.000 0.294 78 I C -0.900 175.215 176.117 -0.004 0.000 0.987 78 I CA -0.827 60.433 61.300 -0.067 0.000 1.225 78 I CB 1.093 38.992 38.000 -0.169 0.000 1.366 78 I HN 0.252 nan 8.210 nan 0.000 0.466 79 Y N 4.944 125.172 120.300 -0.119 0.000 2.354 79 Y HA 0.719 5.270 4.550 0.001 0.000 0.330 79 Y C -0.189 175.614 175.900 -0.161 0.000 1.011 79 Y CA -0.404 57.622 58.100 -0.124 0.000 1.099 79 Y CB 1.922 40.327 38.460 -0.092 0.000 1.179 79 Y HN 0.621 nan 8.280 nan 0.000 0.442 80 G N 2.583 111.113 108.800 -0.451 0.000 2.576 80 G HA2 0.475 4.436 3.960 0.001 0.000 0.290 80 G HA3 0.475 4.436 3.960 0.001 0.000 0.290 80 G C -2.324 172.328 174.900 -0.413 0.000 1.442 80 G CA -0.800 44.104 45.100 -0.326 0.000 0.792 80 G HN 0.475 nan 8.290 nan 0.000 0.491 81 V N 1.711 121.441 119.914 -0.306 0.000 2.439 81 V HA 0.547 4.667 4.120 0.001 0.000 0.282 81 V C -0.066 175.930 176.094 -0.164 0.000 1.039 81 V CA -0.620 61.488 62.300 -0.321 0.000 0.913 81 V CB 1.271 32.936 31.823 -0.264 0.000 0.983 81 V HN 0.864 nan 8.190 nan 0.000 0.460 82 E N 5.307 125.367 120.200 -0.235 0.000 2.221 82 E HA 0.448 4.798 4.350 0.001 0.000 0.268 82 E C -1.567 174.896 176.600 -0.229 0.000 0.933 82 E CA -0.779 55.493 56.400 -0.214 0.000 0.809 82 E CB 2.286 31.748 29.700 -0.397 0.000 1.190 82 E HN 0.595 nan 8.360 nan 0.000 0.406 83 Y N 0.078 120.162 120.300 -0.359 0.000 2.425 83 Y HA 0.496 5.047 4.550 0.001 0.000 0.344 83 Y C -0.490 175.212 175.900 -0.329 0.000 0.969 83 Y CA -1.265 56.643 58.100 -0.319 0.000 1.052 83 Y CB 0.613 39.039 38.460 -0.055 0.000 1.215 83 Y HN 0.331 nan 8.280 nan 0.000 0.451 84 Y N 0.557 120.882 120.300 0.041 0.000 2.239 84 Y HA 0.071 4.622 4.550 0.001 0.000 0.293 84 Y C 1.201 177.114 175.900 0.022 0.000 1.126 84 Y CA 0.778 58.853 58.100 -0.041 0.000 1.128 84 Y CB -0.974 37.487 38.460 0.003 0.000 1.066 84 Y HN 0.793 nan 8.280 nan 0.000 0.516 85 H N 2.247 121.428 119.070 0.185 0.000 3.167 85 H HA 0.066 4.623 4.556 0.001 0.000 0.306 85 H C -0.209 175.198 175.328 0.132 0.000 0.965 85 H CA -0.048 56.074 56.048 0.122 0.000 1.408 85 H CB -0.396 29.440 29.762 0.124 0.000 1.406 85 H HN 0.283 nan 8.280 nan 0.000 0.576 86 L N 3.366 124.436 121.223 -0.255 0.000 3.162 86 L HA -0.274 4.066 4.340 0.001 0.000 0.673 86 L C -0.742 176.074 176.870 -0.090 0.000 1.045 86 L CA 0.626 55.324 54.840 -0.237 0.000 1.297 86 L CB -1.602 40.367 42.059 -0.150 0.000 1.732 86 L HN 0.810 nan 8.230 nan 0.000 0.855 87 c N 4.506 122.919 118.600 -0.313 0.000 2.817 87 c HA 0.635 5.206 4.570 0.001 0.000 0.385 87 c C -0.522 173.398 174.090 -0.283 0.000 1.050 87 c CA -0.568 55.620 56.329 -0.236 0.000 1.245 87 c CB 0.850 43.164 42.510 -0.326 0.000 1.706 87 c HN 0.465 nan 8.230 nan 0.000 0.488 88 Y N 5.323 125.579 120.300 -0.073 0.000 2.377 88 Y HA 0.723 5.274 4.550 0.001 0.000 0.339 88 Y C 0.331 176.188 175.900 -0.071 0.000 1.011 88 Y CA -0.801 57.265 58.100 -0.056 0.000 1.093 88 Y CB 1.428 39.865 38.460 -0.038 0.000 1.201 88 Y HN 0.587 nan 8.280 nan 0.000 0.455 89 L N 0.674 121.953 121.223 0.094 0.000 2.769 89 L HA 0.475 4.816 4.340 0.001 0.000 0.175 89 L C -0.524 176.361 176.870 0.024 0.000 1.099 89 L CA 0.251 55.107 54.840 0.027 0.000 0.876 89 L CB 0.961 43.016 42.059 -0.006 0.000 1.498 89 L HN 0.713 nan 8.230 nan 0.000 0.499 90 C N -0.262 119.054 119.300 0.026 0.000 2.985 90 C HA 0.301 4.761 4.460 0.001 0.000 0.314 90 C C 1.426 176.432 174.990 0.026 0.000 1.215 90 C CA -0.253 58.776 59.018 0.018 0.000 1.414 90 C CB 1.459 29.199 27.740 0.001 0.000 1.842 90 C HN 0.751 nan 8.230 nan 0.000 0.477 91 E N 1.715 121.930 120.200 0.026 0.000 2.273 91 E HA -0.213 4.137 4.350 0.001 0.000 0.198 91 E C 0.439 177.047 176.600 0.014 0.000 1.002 91 E CA 1.526 57.942 56.400 0.027 0.000 0.828 91 E CB -0.123 29.590 29.700 0.021 0.000 0.747 91 E HN 0.651 nan 8.360 nan 0.000 0.491 92 N N 0.589 119.292 118.700 0.006 0.000 2.238 92 N HA 0.213 4.954 4.740 0.001 0.000 0.222 92 N C -0.760 174.748 175.510 -0.003 0.000 1.133 92 N CA 0.391 53.441 53.050 0.000 0.000 0.854 92 N CB 1.484 39.970 38.487 -0.002 0.000 1.041 92 N HN 0.163 nan 8.380 nan 0.000 0.510 93 A N 0.946 123.764 122.820 -0.003 0.000 2.310 93 A HA 0.432 4.753 4.320 0.001 0.000 0.304 93 A C 0.054 177.630 177.584 -0.014 0.000 1.231 93 A CA -0.637 51.396 52.037 -0.006 0.000 0.799 93 A CB 1.322 20.320 19.000 -0.003 0.000 1.162 93 A HN 0.078 nan 8.150 nan 0.000 0.486 94 E N 1.414 121.605 120.200 -0.016 0.000 2.292 94 E HA 0.583 4.933 4.350 0.001 0.000 0.258 94 E C -0.601 175.990 176.600 -0.015 0.000 1.115 94 E CA -1.069 55.317 56.400 -0.023 0.000 0.929 94 E CB 0.586 30.271 29.700 -0.024 0.000 1.161 94 E HN 0.571 nan 8.360 nan 0.000 0.453 95 R N -0.233 120.256 120.500 -0.019 0.000 3.144 95 R HA -0.093 4.248 4.340 0.001 0.000 0.255 95 R C -0.960 175.371 176.300 0.051 0.000 0.949 95 R CA 0.025 56.127 56.100 0.004 0.000 0.649 95 R CB -2.279 28.023 30.300 0.003 0.000 1.229 95 R HN 0.431 nan 8.270 nan 0.000 0.440 96 S N -0.101 115.623 115.700 0.040 0.000 2.739 96 S HA 0.940 5.411 4.470 0.001 0.000 0.306 96 S C -0.316 174.321 174.600 0.061 0.000 1.115 96 S CA -0.269 57.952 58.200 0.034 0.000 0.985 96 S CB 2.283 65.462 63.200 -0.036 0.000 1.133 96 S HN 0.624 nan 8.310 nan 0.000 0.541 97 A N 0.577 123.356 122.820 -0.067 0.000 2.500 97 A HA 0.588 4.909 4.320 0.001 0.000 0.291 97 A C -0.938 176.448 177.584 -0.330 0.000 1.048 97 A CA -0.600 51.320 52.037 -0.195 0.000 0.791 97 A CB 0.145 18.918 19.000 -0.378 0.000 1.309 97 A HN 0.774 nan 8.150 nan 0.000 0.397 98 c N 2.255 120.546 118.600 -0.514 0.000 2.470 98 c HA 0.947 5.518 4.570 0.001 0.000 0.341 98 c C 0.238 174.178 174.090 -0.251 0.000 1.190 98 c CA -0.263 55.761 56.329 -0.508 0.000 1.904 98 c CB 0.623 42.618 42.510 -0.859 0.000 2.354 98 c HN 0.951 nan 8.230 nan 0.000 0.509 99 I N -1.188 119.370 120.570 -0.020 0.000 3.263 99 I HA 0.668 4.839 4.170 0.001 0.000 0.314 99 I C -2.167 174.018 176.117 0.113 0.000 1.269 99 I CA -0.880 60.529 61.300 0.182 0.000 0.942 99 I CB 1.770 39.781 38.000 0.018 0.000 1.305 99 I HN 0.493 nan 8.210 nan 0.000 0.474 100 Y N 1.359 121.700 120.300 0.068 0.000 2.391 100 Y HA 0.746 5.297 4.550 0.001 0.000 0.341 100 Y C 0.831 176.729 175.900 -0.004 0.000 0.965 100 Y CA 0.026 58.147 58.100 0.034 0.000 1.067 100 Y CB 1.521 39.998 38.460 0.028 0.000 1.199 100 Y HN 1.139 nan 8.280 nan 0.000 0.450 101 G N 1.457 110.304 108.800 0.079 0.000 2.598 101 G HA2 0.170 4.130 3.960 0.001 0.000 0.269 101 G HA3 0.170 4.130 3.960 0.001 0.000 0.269 101 G C 0.677 175.540 174.900 -0.062 0.000 1.289 101 G CA 0.255 45.345 45.100 -0.017 0.000 0.926 101 G HN 1.976 nan 8.290 nan 0.000 0.567 102 G N -3.294 105.457 108.800 -0.082 0.000 2.171 102 G HA2 0.190 4.150 3.960 0.001 0.000 0.238 102 G HA3 0.190 4.150 3.960 0.001 0.000 0.238 102 G C 0.051 174.904 174.900 -0.078 0.000 1.039 102 G CA 0.739 45.797 45.100 -0.071 0.000 0.759 102 G HN 1.886 nan 8.290 nan 0.000 0.501 103 V N 1.078 120.919 119.914 -0.121 0.000 2.487 103 V HA 0.878 4.999 4.120 0.001 0.000 0.298 103 V C 0.379 176.463 176.094 -0.017 0.000 1.028 103 V CA 0.149 62.371 62.300 -0.130 0.000 0.860 103 V CB 1.887 33.523 31.823 -0.312 0.000 0.991 103 V HN 0.984 nan 8.190 nan 0.000 0.427 104 T N 0.861 115.473 114.554 0.097 0.000 2.909 104 T HA 0.483 4.834 4.350 0.001 0.000 0.299 104 T C -0.393 174.432 174.700 0.207 0.000 1.073 104 T CA -0.930 61.275 62.100 0.175 0.000 0.999 104 T CB 1.560 70.474 68.868 0.076 0.000 1.098 104 T HN 0.421 nan 8.240 nan 0.000 0.477 105 N N 1.101 119.927 118.700 0.211 0.000 2.273 105 N HA -0.026 4.715 4.740 0.001 0.000 0.227 105 N C 0.618 176.216 175.510 0.148 0.000 1.292 105 N CA -0.065 53.081 53.050 0.159 0.000 0.875 105 N CB 0.423 38.963 38.487 0.089 0.000 1.105 105 N HN 0.757 nan 8.380 nan 0.000 0.434 106 H N 0.239 119.349 119.070 0.066 0.000 2.501 106 H HA 0.013 4.569 4.556 0.001 0.000 0.281 106 H C -0.138 175.228 175.328 0.064 0.000 0.988 106 H CA 0.370 56.452 56.048 0.056 0.000 1.232 106 H CB 0.508 30.304 29.762 0.056 0.000 1.455 106 H HN 0.655 nan 8.280 nan 0.000 0.501 107 E N 1.040 121.430 120.200 0.317 0.000 2.344 107 E HA 0.230 4.581 4.350 0.001 0.000 0.270 107 E C 0.947 177.625 176.600 0.130 0.000 1.021 107 E CA 0.580 57.122 56.400 0.236 0.000 0.887 107 E CB 1.102 30.888 29.700 0.143 0.000 0.997 107 E HN 0.559 nan 8.360 nan 0.000 0.429 108 G N 4.983 113.852 108.800 0.115 0.000 4.039 108 G HA2 -0.493 3.468 3.960 0.001 0.000 0.220 108 G HA3 -0.493 3.468 3.960 0.001 0.000 0.220 108 G C 1.082 176.022 174.900 0.066 0.000 1.391 108 G CA 0.502 45.645 45.100 0.072 0.000 0.920 108 G HN 0.643 nan 8.290 nan 0.000 0.599 109 N N 1.594 120.328 118.700 0.057 0.000 2.661 109 N HA -0.094 4.647 4.740 0.001 0.000 0.196 109 N C 0.728 176.276 175.510 0.064 0.000 1.129 109 N CA 1.569 54.645 53.050 0.043 0.000 0.938 109 N CB -0.425 38.078 38.487 0.025 0.000 0.966 109 N HN 0.854 nan 8.380 nan 0.000 0.450 110 H N -0.455 118.579 119.070 -0.060 0.000 2.487 110 H HA 0.320 4.877 4.556 0.001 0.000 0.333 110 H C -0.403 174.902 175.328 -0.039 0.000 1.114 110 H CA -0.909 55.094 56.048 -0.074 0.000 1.310 110 H CB 0.718 30.414 29.762 -0.110 0.000 1.462 110 H HN 0.010 nan 8.280 nan 0.000 0.516 111 L N 3.717 125.066 121.223 0.210 0.000 2.344 111 L HA 0.135 4.476 4.340 0.001 0.000 0.272 111 L C 1.287 178.054 176.870 -0.171 0.000 1.035 111 L CA -0.740 54.094 54.840 -0.009 0.000 0.807 111 L CB 1.798 43.883 42.059 0.043 0.000 1.237 111 L HN 0.749 nan 8.230 nan 0.000 0.442 112 E N 1.297 121.416 120.200 -0.135 0.000 2.051 112 E HA 0.040 4.391 4.350 0.001 0.000 0.189 112 E C -0.205 176.359 176.600 -0.061 0.000 0.979 112 E CA 1.202 57.525 56.400 -0.128 0.000 0.803 112 E CB 0.280 29.929 29.700 -0.086 0.000 0.761 112 E HN 0.300 nan 8.360 nan 0.000 0.451 113 I N 1.511 122.061 120.570 -0.033 0.000 2.418 113 I HA 0.217 4.388 4.170 0.001 0.000 0.287 113 I C -2.388 173.727 176.117 -0.004 0.000 1.008 113 I CA -2.619 58.673 61.300 -0.014 0.000 1.104 113 I CB 1.332 39.322 38.000 -0.016 0.000 1.264 113 I HN -0.233 nan 8.210 nan 0.000 0.438 114 P HA -0.035 nan 4.420 nan 0.000 0.259 114 P C -0.593 176.697 177.300 -0.015 0.000 1.163 114 P CA -0.066 63.034 63.100 -0.000 0.000 0.760 114 P CB 0.330 32.030 31.700 -0.001 0.000 0.762 115 K N 3.882 124.270 120.400 -0.020 0.000 2.249 115 K HA 0.156 4.477 4.320 0.001 0.000 0.280 115 K C -0.152 176.420 176.600 -0.047 0.000 1.033 115 K CA -0.111 56.158 56.287 -0.031 0.000 0.946 115 K CB 0.456 32.939 32.500 -0.028 0.000 1.005 115 K HN 0.139 nan 8.250 nan 0.000 0.469 116 K N 5.013 125.382 120.400 -0.053 0.000 2.248 116 K HA 0.321 4.641 4.320 0.001 0.000 0.281 116 K C -0.261 176.284 176.600 -0.091 0.000 1.054 116 K CA -0.272 55.971 56.287 -0.072 0.000 0.903 116 K CB 0.679 33.141 32.500 -0.064 0.000 1.077 116 K HN 0.605 nan 8.250 nan 0.000 0.474 117 I N 2.824 123.320 120.570 -0.124 0.000 2.433 117 I HA 0.231 4.401 4.170 0.001 0.000 0.292 117 I C -0.197 175.791 176.117 -0.214 0.000 1.001 117 I CA -1.265 59.946 61.300 -0.148 0.000 1.119 117 I CB 1.969 39.881 38.000 -0.146 0.000 1.289 117 I HN 0.062 nan 8.210 nan 0.000 0.438 118 V N 6.951 126.744 119.914 -0.201 0.000 2.439 118 V HA 0.361 4.481 4.120 0.001 0.000 0.282 118 V C 0.052 175.975 176.094 -0.286 0.000 1.039 118 V CA -0.642 61.514 62.300 -0.239 0.000 0.913 118 V CB 1.749 33.478 31.823 -0.157 0.000 0.983 118 V HN 0.392 nan 8.190 nan 0.000 0.460 119 V N 5.289 124.952 119.914 -0.419 0.000 2.459 119 V HA 0.461 4.582 4.120 0.001 0.000 0.295 119 V C -0.037 175.945 176.094 -0.186 0.000 1.029 119 V CA -0.931 61.132 62.300 -0.395 0.000 0.874 119 V CB 1.670 33.043 31.823 -0.749 0.000 0.985 119 V HN 0.828 nan 8.190 nan 0.000 0.438 120 K N 3.630 123.965 120.400 -0.108 0.000 2.235 120 K HA 0.730 5.050 4.320 0.001 0.000 0.266 120 K C -1.246 175.325 176.600 -0.049 0.000 0.980 120 K CA -0.635 55.618 56.287 -0.057 0.000 0.849 120 K CB 2.302 34.749 32.500 -0.087 0.000 1.098 120 K HN 0.432 nan 8.250 nan 0.000 0.445 121 V N 1.978 121.886 119.914 -0.010 0.000 2.513 121 V HA 0.326 4.447 4.120 0.001 0.000 0.299 121 V C -0.291 175.711 176.094 -0.152 0.000 1.035 121 V CA -0.707 61.562 62.300 -0.051 0.000 0.889 121 V CB 1.838 33.692 31.823 0.052 0.000 0.988 121 V HN 0.766 nan 8.190 nan 0.000 0.440 122 S N 4.645 120.176 115.700 -0.283 0.000 2.578 122 S HA 0.776 5.247 4.470 0.001 0.000 0.301 122 S C -0.547 173.961 174.600 -0.153 0.000 1.091 122 S CA -0.556 57.464 58.200 -0.300 0.000 1.032 122 S CB 1.627 64.460 63.200 -0.610 0.000 1.064 122 S HN 0.560 nan 8.310 nan 0.000 0.508 123 I N 2.034 122.552 120.570 -0.087 0.000 2.563 123 I HA 0.223 4.394 4.170 0.001 0.000 0.281 123 I C -1.279 174.826 176.117 -0.020 0.000 1.110 123 I CA -0.314 60.980 61.300 -0.011 0.000 1.073 123 I CB 1.503 39.520 38.000 0.029 0.000 1.215 123 I HN 0.554 nan 8.210 nan 0.000 0.460 124 D N 4.955 125.352 120.400 -0.006 0.000 2.775 124 D HA -0.160 4.481 4.640 0.001 0.000 0.235 124 D C 1.048 177.341 176.300 -0.013 0.000 1.120 124 D CA 1.749 55.746 54.000 -0.005 0.000 0.708 124 D CB -1.041 39.749 40.800 -0.017 0.000 1.084 124 D HN 1.095 nan 8.370 nan 0.000 0.434 125 G N -0.446 108.343 108.800 -0.018 0.000 2.454 125 G HA2 -0.349 3.612 3.960 0.001 0.000 0.225 125 G HA3 -0.349 3.612 3.960 0.001 0.000 0.225 125 G C 0.549 175.416 174.900 -0.054 0.000 1.138 125 G CA 0.146 45.233 45.100 -0.022 0.000 0.667 125 G HN 0.927 nan 8.290 nan 0.000 0.512 126 I N 0.133 120.672 120.570 -0.051 0.000 2.471 126 I HA 0.531 4.702 4.170 0.001 0.000 0.286 126 I C 0.489 176.558 176.117 -0.080 0.000 1.079 126 I CA -0.306 60.961 61.300 -0.055 0.000 1.398 126 I CB 1.143 39.120 38.000 -0.038 0.000 1.403 126 I HN 0.265 nan 8.210 nan 0.000 0.530 127 Q N 4.792 124.542 119.800 -0.083 0.000 2.513 127 Q HA 0.153 4.494 4.340 0.001 0.000 0.227 127 Q C 0.223 176.189 176.000 -0.057 0.000 1.257 127 Q CA -0.254 55.493 55.803 -0.094 0.000 0.915 127 Q CB 0.668 29.353 28.738 -0.089 0.000 1.507 127 Q HN 0.926 nan 8.270 nan 0.000 0.543 128 S N 3.143 118.814 115.700 -0.048 0.000 2.489 128 S HA 0.051 4.522 4.470 0.001 0.000 0.228 128 S C 0.023 174.618 174.600 -0.008 0.000 0.995 128 S CA 0.404 58.590 58.200 -0.024 0.000 0.934 128 S CB -0.186 63.004 63.200 -0.016 0.000 0.771 128 S HN 0.633 nan 8.310 nan 0.000 0.522 129 L N -3.461 117.761 121.223 -0.001 0.000 3.041 129 L HA 0.781 5.122 4.340 0.001 0.000 0.278 129 L C -1.187 175.726 176.870 0.071 0.000 1.051 129 L CA -0.859 53.999 54.840 0.031 0.000 0.957 129 L CB 1.241 43.321 42.059 0.035 0.000 1.538 129 L HN -0.244 nan 8.230 nan 0.000 0.393 130 S N -0.100 115.671 115.700 0.119 0.000 2.556 130 S HA 0.952 5.422 4.470 0.001 0.000 0.271 130 S C -1.273 173.489 174.600 0.271 0.000 1.135 130 S CA -0.325 57.973 58.200 0.162 0.000 0.858 130 S CB 1.864 65.087 63.200 0.038 0.000 1.114 130 S HN 1.154 nan 8.310 nan 0.000 0.468 131 F N -0.751 119.114 119.950 -0.141 0.000 3.016 131 F HA 0.874 5.402 4.527 0.001 0.000 0.324 131 F C -1.782 173.873 175.800 -0.241 0.000 1.196 131 F CA -1.169 56.691 58.000 -0.234 0.000 0.929 131 F CB 0.285 39.011 39.000 -0.457 0.000 1.440 131 F HN 0.347 nan 8.300 nan 0.000 0.505 132 D N 0.765 120.968 120.400 -0.328 0.000 2.527 132 D HA 0.725 5.366 4.640 0.001 0.000 0.233 132 D C -0.850 175.254 176.300 -0.326 0.000 1.063 132 D CA -0.080 53.707 54.000 -0.355 0.000 0.880 132 D CB 2.537 43.230 40.800 -0.178 0.000 1.457 132 D HN 0.848 nan 8.370 nan 0.000 0.475 133 I N -2.846 117.556 120.570 -0.279 0.000 2.802 133 I HA 0.601 4.772 4.170 0.001 0.000 0.298 133 I C -0.737 175.304 176.117 -0.127 0.000 1.176 133 I CA -0.853 60.338 61.300 -0.181 0.000 1.025 133 I CB 2.686 40.568 38.000 -0.198 0.000 1.243 133 I HN 0.066 nan 8.210 nan 0.000 0.424 134 E N 1.633 121.783 120.200 -0.083 0.000 2.264 134 E HA 0.707 5.058 4.350 0.001 0.000 0.260 134 E C -1.010 175.544 176.600 -0.076 0.000 0.961 134 E CA -1.011 55.348 56.400 -0.067 0.000 0.834 134 E CB 2.463 32.140 29.700 -0.039 0.000 1.230 134 E HN 0.693 nan 8.360 nan 0.000 0.412 135 T N 0.477 114.991 114.554 -0.068 0.000 3.225 135 T HA 0.156 4.506 4.350 0.001 0.000 0.356 135 T C -1.350 173.319 174.700 -0.051 0.000 1.460 135 T CA -0.778 61.268 62.100 -0.089 0.000 1.126 135 T CB 0.585 69.386 68.868 -0.111 0.000 1.321 135 T HN 0.370 nan 8.240 nan 0.000 0.478 136 N N 3.894 122.560 118.700 -0.057 0.000 2.575 136 N HA 0.248 4.989 4.740 0.001 0.000 0.275 136 N C -0.718 174.781 175.510 -0.018 0.000 1.202 136 N CA -0.028 53.026 53.050 0.007 0.000 0.945 136 N CB 0.339 38.822 38.487 -0.007 0.000 1.247 136 N HN 0.485 nan 8.380 nan 0.000 0.510 137 K N -0.178 120.206 120.400 -0.027 0.000 2.498 137 K HA 0.326 4.647 4.320 0.001 0.000 0.254 137 K C 0.456 177.054 176.600 -0.003 0.000 0.933 137 K CA -0.631 55.638 56.287 -0.030 0.000 0.806 137 K CB 2.521 34.976 32.500 -0.074 0.000 1.301 137 K HN -0.176 nan 8.250 nan 0.000 0.432 138 K N 0.876 121.283 120.400 0.013 0.000 2.186 138 K HA 0.171 4.491 4.320 0.001 0.000 0.202 138 K C 0.340 176.949 176.600 0.015 0.000 1.052 138 K CA 0.881 57.178 56.287 0.016 0.000 0.965 138 K CB 0.274 32.787 32.500 0.022 0.000 0.746 138 K HN 0.339 nan 8.250 nan 0.000 0.457 139 M N 2.113 121.722 119.600 0.015 0.000 2.018 139 M HA 0.190 4.671 4.480 0.001 0.000 0.311 139 M C -0.615 175.694 176.300 0.015 0.000 0.928 139 M CA -0.684 54.631 55.300 0.025 0.000 0.911 139 M CB 1.217 33.840 32.600 0.039 0.000 1.447 139 M HN -0.182 nan 8.290 nan 0.000 0.407 140 V N 1.087 121.009 119.914 0.013 0.000 2.975 140 V HA 0.861 4.981 4.120 0.001 0.000 0.318 140 V C 0.338 176.444 176.094 0.020 0.000 1.077 140 V CA -0.659 61.638 62.300 -0.005 0.000 1.000 140 V CB 1.425 33.230 31.823 -0.029 0.000 1.066 140 V HN 0.825 nan 8.190 nan 0.000 0.452 141 T N 0.437 114.992 114.554 0.001 0.000 2.889 141 T HA 0.610 4.961 4.350 0.001 0.000 0.291 141 T C 1.194 175.913 174.700 0.032 0.000 0.995 141 T CA 0.031 62.136 62.100 0.008 0.000 1.092 141 T CB 1.369 70.227 68.868 -0.018 0.000 0.954 141 T HN 1.440 nan 8.240 nan 0.000 0.506 142 A N 1.324 124.161 122.820 0.029 0.000 2.070 142 A HA -0.126 4.194 4.320 0.001 0.000 0.220 142 A C 2.339 180.004 177.584 0.135 0.000 1.159 142 A CA 1.567 53.618 52.037 0.023 0.000 0.656 142 A CB -0.826 18.046 19.000 -0.214 0.000 0.800 142 A HN 0.962 nan 8.150 nan 0.000 0.453 143 Q N -0.454 119.323 119.800 -0.038 0.000 1.990 143 Q HA -0.231 4.110 4.340 0.001 0.000 0.200 143 Q C 2.125 178.135 176.000 0.017 0.000 0.980 143 Q CA 1.760 57.364 55.803 -0.330 0.000 0.832 143 Q CB -0.235 28.063 28.738 -0.733 0.000 0.897 143 Q HN 0.798 nan 8.270 nan 0.000 0.427 144 E N 0.045 120.295 120.200 0.084 0.000 2.114 144 E HA -0.241 4.109 4.350 0.001 0.000 0.199 144 E C 2.034 178.723 176.600 0.148 0.000 1.008 144 E CA 1.373 57.849 56.400 0.127 0.000 0.810 144 E CB -0.145 29.355 29.700 -0.332 0.000 0.739 144 E HN 0.406 nan 8.360 nan 0.000 0.456 145 L N 0.565 121.881 121.223 0.156 0.000 2.005 145 L HA -0.169 4.171 4.340 0.001 0.000 0.207 145 L C 2.602 179.660 176.870 0.314 0.000 1.072 145 L CA 1.424 56.389 54.840 0.207 0.000 0.744 145 L CB -0.542 41.700 42.059 0.305 0.000 0.895 145 L HN 0.241 nan 8.230 nan 0.000 0.433 146 D N -0.588 120.104 120.400 0.487 0.000 2.123 146 D HA -0.283 4.358 4.640 0.001 0.000 0.196 146 D C 1.996 178.626 176.300 0.550 0.000 0.992 146 D CA 1.403 55.760 54.000 0.596 0.000 0.833 146 D CB -0.109 41.190 40.800 0.832 0.000 0.954 146 D HN 0.281 nan 8.370 nan 0.000 0.455 147 Y N 1.719 122.263 120.300 0.406 0.000 2.034 147 Y HA -0.221 4.329 4.550 0.001 0.000 0.269 147 Y C 2.225 178.322 175.900 0.329 0.000 1.125 147 Y CA 2.265 60.599 58.100 0.389 0.000 1.097 147 Y CB -0.731 37.871 38.460 0.236 0.000 0.978 147 Y HN -0.116 nan 8.280 nan 0.000 0.480 148 K N -0.351 119.989 120.400 -0.099 0.000 2.071 148 K HA -0.253 4.067 4.320 0.001 0.000 0.217 148 K C 1.986 178.563 176.600 -0.038 0.000 1.054 148 K CA 2.459 58.614 56.287 -0.221 0.000 0.937 148 K CB -0.910 31.573 32.500 -0.027 0.000 0.719 148 K HN 0.305 nan 8.250 nan 0.000 0.454 149 V N 1.431 121.403 119.914 0.097 0.000 2.453 149 V HA -0.296 3.825 4.120 0.001 0.000 0.252 149 V C 2.283 178.512 176.094 0.225 0.000 1.068 149 V CA 1.862 64.287 62.300 0.208 0.000 1.070 149 V CB -0.600 31.342 31.823 0.198 0.000 0.664 149 V HN 0.326 nan 8.190 nan 0.000 0.461 150 R N -0.163 120.408 120.500 0.118 0.000 2.052 150 R HA -0.047 4.293 4.340 0.001 0.000 0.224 150 R C 2.360 178.670 176.300 0.017 0.000 1.149 150 R CA 0.999 57.100 56.100 0.001 0.000 0.962 150 R CB -0.479 29.795 30.300 -0.043 0.000 0.856 150 R HN 0.284 nan 8.270 nan 0.000 0.433 151 K N 0.949 121.341 120.400 -0.014 0.000 2.066 151 K HA -0.300 4.021 4.320 0.001 0.000 0.221 151 K C 1.824 178.423 176.600 -0.001 0.000 1.056 151 K CA 2.010 58.269 56.287 -0.048 0.000 0.950 151 K CB -0.945 31.398 32.500 -0.262 0.000 0.726 151 K HN 0.156 nan 8.250 nan 0.000 0.456 152 Y N 1.371 121.623 120.300 -0.079 0.000 1.978 152 Y HA -0.342 4.209 4.550 0.001 0.000 0.247 152 Y C 2.429 178.228 175.900 -0.168 0.000 1.102 152 Y CA 3.601 61.646 58.100 -0.091 0.000 1.069 152 Y CB -1.329 37.109 38.460 -0.036 0.000 0.954 152 Y HN 0.437 nan 8.280 nan 0.000 0.488 153 T N -0.814 113.671 114.554 -0.116 0.000 2.795 153 T HA -0.304 4.047 4.350 0.001 0.000 0.266 153 T C 1.856 176.393 174.700 -0.272 0.000 1.056 153 T CA 2.174 64.108 62.100 -0.276 0.000 1.141 153 T CB -1.104 67.632 68.868 -0.221 0.000 0.840 153 T HN 0.520 nan 8.240 nan 0.000 0.493 154 I N 1.169 121.634 120.570 -0.175 0.000 2.339 154 I HA -0.030 4.140 4.170 0.001 0.000 0.245 154 I C 2.255 178.325 176.117 -0.077 0.000 1.096 154 I CA 1.192 62.440 61.300 -0.086 0.000 1.408 154 I CB -0.282 37.745 38.000 0.044 0.000 1.092 154 I HN 0.101 nan 8.210 nan 0.000 0.423 155 D N 0.709 121.038 120.400 -0.119 0.000 2.371 155 D HA -0.046 4.595 4.640 0.001 0.000 0.221 155 D C 1.347 177.526 176.300 -0.202 0.000 0.986 155 D CA 0.649 54.579 54.000 -0.117 0.000 0.899 155 D CB 0.072 40.811 40.800 -0.103 0.000 0.902 155 D HN 0.429 nan 8.370 nan 0.000 0.530 156 N N -0.239 118.268 118.700 -0.321 0.000 3.039 156 N HA 0.020 4.761 4.740 0.001 0.000 0.231 156 N C 1.413 176.782 175.510 -0.236 0.000 1.053 156 N CA -0.109 52.724 53.050 -0.361 0.000 1.191 156 N CB 0.231 38.297 38.487 -0.701 0.000 1.597 156 N HN -0.136 nan 8.380 nan 0.000 0.585 157 K N 1.686 121.930 120.400 -0.260 0.000 2.504 157 K HA 0.062 4.383 4.320 0.001 0.000 0.195 157 K C -0.377 176.177 176.600 -0.076 0.000 1.036 157 K CA 0.385 56.591 56.287 -0.135 0.000 0.984 157 K CB -0.107 32.306 32.500 -0.145 0.000 0.788 157 K HN 0.372 nan 8.250 nan 0.000 0.488 158 Q N -0.058 119.669 119.800 -0.123 0.000 2.407 158 Q HA -0.174 4.167 4.340 0.001 0.000 0.323 158 Q C 0.452 176.371 176.000 -0.133 0.000 1.421 158 Q CA 0.062 55.830 55.803 -0.058 0.000 0.799 158 Q CB -1.686 27.068 28.738 0.027 0.000 1.073 158 Q HN 0.102 nan 8.270 nan 0.000 0.345 159 L N 0.807 121.858 121.223 -0.287 0.000 1.961 159 L HA 0.023 4.364 4.340 0.001 0.000 0.209 159 L C 0.394 177.005 176.870 -0.431 0.000 1.075 159 L CA 1.980 56.481 54.840 -0.566 0.000 0.749 159 L CB 0.046 41.611 42.059 -0.824 0.000 0.890 159 L HN 0.423 nan 8.230 nan 0.000 0.433 160 Y N -1.070 119.228 120.300 -0.003 0.000 2.567 160 Y HA 0.597 5.147 4.550 0.001 0.000 0.333 160 Y C 0.570 176.565 175.900 0.158 0.000 1.106 160 Y CA -0.434 57.735 58.100 0.115 0.000 1.157 160 Y CB 1.107 39.662 38.460 0.159 0.000 1.277 160 Y HN 0.182 nan 8.280 nan 0.000 0.490 161 T N -2.966 111.652 114.554 0.106 0.000 2.681 161 T HA 0.241 4.592 4.350 0.001 0.000 0.296 161 T C -0.565 173.597 174.700 -0.896 0.000 1.157 161 T CA -1.102 60.719 62.100 -0.465 0.000 1.025 161 T CB 1.295 70.042 68.868 -0.202 0.000 1.441 161 T HN 0.554 nan 8.240 nan 0.000 0.504 162 N N 0.747 118.877 118.700 -0.951 0.000 3.111 162 N HA 0.384 5.125 4.740 0.001 0.000 0.302 162 N C 0.313 175.717 175.510 -0.177 0.000 1.317 162 N CA 0.735 53.462 53.050 -0.539 0.000 1.151 162 N CB -0.845 37.435 38.487 -0.344 0.000 1.456 162 N HN 1.016 nan 8.380 nan 0.000 0.547 163 G N 0.309 109.042 108.800 -0.112 0.000 2.335 163 G HA2 0.150 4.111 3.960 0.001 0.000 0.291 163 G HA3 0.150 4.111 3.960 0.001 0.000 0.291 163 G C -3.143 171.788 174.900 0.052 0.000 1.261 163 G CA -0.764 44.334 45.100 -0.003 0.000 0.871 163 G HN 0.113 nan 8.290 nan 0.000 0.491 164 P HA 0.319 nan 4.420 nan 0.000 0.266 164 P C 0.185 177.542 177.300 0.095 0.000 1.195 164 P CA 0.237 63.384 63.100 0.079 0.000 0.768 164 P CB 1.125 32.854 31.700 0.047 0.000 0.838 165 S N 1.726 117.511 115.700 0.142 0.000 2.634 165 S HA 0.140 4.610 4.470 0.001 0.000 0.261 165 S C 1.165 175.851 174.600 0.142 0.000 1.271 165 S CA -0.310 57.999 58.200 0.182 0.000 0.985 165 S CB 0.402 63.779 63.200 0.294 0.000 0.968 165 S HN 0.458 nan 8.310 nan 0.000 0.568 166 K N -0.033 120.503 120.400 0.227 0.000 2.276 166 K HA 0.109 4.430 4.320 0.001 0.000 0.198 166 K C -0.409 176.183 176.600 -0.014 0.000 1.052 166 K CA 0.296 56.649 56.287 0.110 0.000 0.984 166 K CB -0.012 32.587 32.500 0.166 0.000 0.836 166 K HN 0.617 nan 8.250 nan 0.000 0.490 167 Y N 0.315 120.628 120.300 0.021 0.000 2.408 167 Y HA 0.181 4.732 4.550 0.001 0.000 0.324 167 Y C 1.331 177.199 175.900 -0.053 0.000 1.302 167 Y CA -0.655 57.460 58.100 0.026 0.000 1.384 167 Y CB 0.974 39.498 38.460 0.107 0.000 1.367 167 Y HN -0.035 nan 8.280 nan 0.000 0.525 168 E N -0.368 119.866 120.200 0.057 0.000 2.406 168 E HA 0.104 4.454 4.350 0.001 0.000 0.204 168 E C -0.637 175.845 176.600 -0.197 0.000 0.820 168 E CA 0.581 56.903 56.400 -0.129 0.000 1.136 168 E CB 0.565 30.222 29.700 -0.072 0.000 1.129 168 E HN 0.604 nan 8.360 nan 0.000 0.530 169 T N -1.285 113.301 114.554 0.053 0.000 3.011 169 T HA 0.798 5.149 4.350 0.001 0.000 0.303 169 T C -0.074 174.826 174.700 0.333 0.000 0.997 169 T CA -0.421 61.779 62.100 0.168 0.000 1.007 169 T CB 1.407 70.354 68.868 0.131 0.000 1.017 169 T HN 0.154 nan 8.240 nan 0.000 0.443 170 G N 2.099 111.212 108.800 0.521 0.000 2.619 170 G HA2 0.762 4.723 3.960 0.001 0.000 0.296 170 G HA3 0.762 4.723 3.960 0.001 0.000 0.296 170 G C -1.747 173.093 174.900 -0.101 0.000 1.334 170 G CA -1.167 44.077 45.100 0.239 0.000 0.934 170 G HN 1.314 nan 8.290 nan 0.000 0.476 171 Y N -0.309 119.608 120.300 -0.638 0.000 2.465 171 Y HA 0.653 5.204 4.550 0.002 0.000 0.323 171 Y C -1.495 174.072 175.900 -0.555 0.000 1.191 171 Y CA -1.600 56.108 58.100 -0.654 0.000 1.082 171 Y CB 0.705 39.075 38.460 -0.151 0.000 1.334 171 Y HN 0.716 nan 8.280 nan 0.000 0.449 172 I N 4.140 124.550 120.570 -0.266 0.000 2.566 172 I HA 0.559 4.730 4.170 0.001 0.000 0.303 172 I C -0.915 175.315 176.117 0.188 0.000 0.983 172 I CA -0.887 60.395 61.300 -0.029 0.000 1.235 172 I CB 1.375 39.473 38.000 0.163 0.000 1.386 172 I HN 0.869 nan 8.210 nan 0.000 0.494 173 K N 5.905 126.318 120.400 0.021 0.000 2.427 173 K HA 0.446 4.767 4.320 0.001 0.000 0.252 173 K C -2.004 174.461 176.600 -0.225 0.000 0.931 173 K CA -0.554 55.786 56.287 0.087 0.000 0.793 173 K CB 1.425 33.998 32.500 0.121 0.000 1.211 173 K HN 0.406 nan 8.250 nan 0.000 0.426 174 F N 4.311 124.064 119.950 -0.327 0.000 2.458 174 F HA 0.473 5.000 4.527 0.001 0.000 0.336 174 F C 0.133 175.666 175.800 -0.445 0.000 1.114 174 F CA -0.774 56.938 58.000 -0.481 0.000 0.987 174 F CB 1.369 39.832 39.000 -0.895 0.000 1.130 174 F HN 0.271 nan 8.300 nan 0.000 0.458 175 I N 4.958 125.445 120.570 -0.138 0.000 2.621 175 I HA 0.279 4.450 4.170 0.001 0.000 0.276 175 I C -2.529 173.552 176.117 -0.060 0.000 1.118 175 I CA -1.826 59.417 61.300 -0.095 0.000 1.159 175 I CB 0.692 38.654 38.000 -0.063 0.000 1.357 175 I HN 0.289 nan 8.210 nan 0.000 0.513 176 P HA 0.045 nan 4.420 nan 0.000 0.269 176 P C 0.823 178.125 177.300 0.004 0.000 1.209 176 P CA -0.369 62.728 63.100 -0.005 0.000 0.776 176 P CB 1.009 32.723 31.700 0.024 0.000 0.876 177 K N 3.342 123.748 120.400 0.010 0.000 1.991 177 K HA -0.202 4.118 4.320 0.001 0.000 0.212 177 K C 1.371 177.981 176.600 0.016 0.000 1.049 177 K CA 2.615 58.908 56.287 0.009 0.000 0.932 177 K CB -0.869 31.637 32.500 0.010 0.000 0.717 177 K HN 0.578 nan 8.250 nan 0.000 0.441 178 N N 0.912 119.627 118.700 0.025 0.000 2.028 178 N HA -0.180 4.561 4.740 0.001 0.000 0.194 178 N C 0.402 175.932 175.510 0.033 0.000 1.050 178 N CA 1.692 54.760 53.050 0.029 0.000 0.848 178 N CB -0.214 38.294 38.487 0.036 0.000 1.038 178 N HN 0.374 nan 8.380 nan 0.000 0.423 179 K N -2.544 117.882 120.400 0.044 0.000 2.735 179 K HA 0.215 4.536 4.320 0.001 0.000 0.295 179 K C -1.541 175.101 176.600 0.071 0.000 1.052 179 K CA -0.885 55.432 56.287 0.049 0.000 0.853 179 K CB 0.752 33.281 32.500 0.048 0.000 1.535 179 K HN 0.081 nan 8.250 nan 0.000 0.383 180 E N 1.184 121.429 120.200 0.074 0.000 2.304 180 E HA -0.192 4.159 4.350 0.001 0.000 0.345 180 E C -0.687 175.987 176.600 0.124 0.000 1.692 180 E CA 1.076 57.540 56.400 0.107 0.000 1.272 180 E CB -0.659 29.119 29.700 0.130 0.000 0.542 180 E HN 0.632 nan 8.360 nan 0.000 0.354 181 S N 2.205 117.956 115.700 0.086 0.000 2.652 181 S HA 0.780 5.251 4.470 0.001 0.000 0.270 181 S C -0.113 174.579 174.600 0.154 0.000 1.243 181 S CA -0.717 57.483 58.200 0.001 0.000 0.999 181 S CB 1.057 64.258 63.200 0.001 0.000 0.973 181 S HN 0.474 nan 8.310 nan 0.000 0.544 182 F N -2.301 117.762 119.950 0.188 0.000 2.692 182 F HA 0.918 5.445 4.527 0.001 0.000 0.320 182 F C -1.218 174.754 175.800 0.286 0.000 1.123 182 F CA -1.548 56.556 58.000 0.173 0.000 0.961 182 F CB 0.846 39.857 39.000 0.019 0.000 1.383 182 F HN 0.846 nan 8.300 nan 0.000 0.483 183 W N -0.566 120.969 121.300 0.392 0.000 3.025 183 W HA 0.757 5.417 4.660 0.000 0.000 0.343 183 W C -2.741 174.088 176.519 0.517 0.000 1.246 183 W CA -2.233 55.267 57.345 0.259 0.000 1.178 183 W CB 0.896 30.418 29.460 0.103 0.000 1.463 183 W HN 0.657 nan 8.180 nan 0.000 0.578 184 F N 1.069 121.292 119.950 0.455 0.000 2.578 184 F HA 0.184 4.711 4.527 0.001 0.000 0.311 184 F C 0.101 176.120 175.800 0.366 0.000 1.094 184 F CA -1.068 57.079 58.000 0.245 0.000 0.923 184 F CB 2.474 41.641 39.000 0.279 0.000 1.230 184 F HN 0.099 nan 8.300 nan 0.000 0.450 185 D N 2.423 123.104 120.400 0.469 0.000 2.264 185 D HA 0.163 4.804 4.640 0.001 0.000 0.250 185 D C 0.523 177.080 176.300 0.429 0.000 1.113 185 D CA -0.102 54.125 54.000 0.377 0.000 0.871 185 D CB 0.986 41.866 40.800 0.133 0.000 1.167 185 D HN 0.514 nan 8.370 nan 0.000 0.447 186 F N 2.352 122.419 119.950 0.196 0.000 2.641 186 F HA -0.030 4.498 4.527 0.001 0.000 0.298 186 F C 0.328 175.756 175.800 -0.620 0.000 1.146 186 F CA 0.210 58.088 58.000 -0.203 0.000 1.464 186 F CB 0.214 38.919 39.000 -0.492 0.000 1.101 186 F HN 0.182 nan 8.300 nan 0.000 0.585 187 F N -0.281 119.792 119.950 0.206 0.000 2.576 187 F HA 0.402 4.930 4.527 0.001 0.000 0.313 187 F C -2.347 173.415 175.800 -0.065 0.000 1.078 187 F CA -3.120 54.895 58.000 0.025 0.000 0.921 187 F CB 1.110 40.201 39.000 0.151 0.000 1.232 187 F HN -0.374 nan 8.300 nan 0.000 0.459 188 P HA 0.185 nan 4.420 nan 0.000 0.276 188 P C -0.719 176.815 177.300 0.389 0.000 1.261 188 P CA -0.359 62.709 63.100 -0.054 0.000 0.800 188 P CB 1.112 32.215 31.700 -0.995 0.000 1.066 189 E N 0.758 121.139 120.200 0.301 0.000 2.428 189 E HA -0.010 4.341 4.350 0.001 0.000 0.257 189 E C -1.523 175.225 176.600 0.246 0.000 1.197 189 E CA -1.158 55.287 56.400 0.075 0.000 0.974 189 E CB -0.546 29.193 29.700 0.065 0.000 0.976 189 E HN 0.358 nan 8.360 nan 0.000 0.463 190 P HA -0.184 nan 4.420 nan 0.000 0.216 190 P C -0.583 176.815 177.300 0.163 0.000 1.154 190 P CA 1.556 64.744 63.100 0.146 0.000 0.865 190 P CB 0.261 31.997 31.700 0.060 0.000 0.789 191 E N -1.175 119.096 120.200 0.119 0.000 2.218 191 E HA 0.497 4.847 4.350 0.001 0.000 0.263 191 E C -0.720 175.888 176.600 0.014 0.000 0.879 191 E CA -0.712 55.666 56.400 -0.037 0.000 0.762 191 E CB 1.318 30.994 29.700 -0.040 0.000 1.166 191 E HN 0.022 nan 8.360 nan 0.000 0.415 192 F N -0.856 119.127 119.950 0.055 0.000 2.831 192 F HA 0.654 5.182 4.527 0.001 0.000 0.318 192 F C -0.848 174.995 175.800 0.070 0.000 1.174 192 F CA -0.998 57.039 58.000 0.062 0.000 0.918 192 F CB 0.835 39.879 39.000 0.073 0.000 1.364 192 F HN 0.241 nan 8.300 nan 0.000 0.475 193 T N -2.254 112.512 114.554 0.352 0.000 2.926 193 T HA 0.406 4.756 4.350 0.001 0.000 0.289 193 T C 0.130 175.119 174.700 0.483 0.000 1.054 193 T CA -0.569 61.710 62.100 0.298 0.000 1.015 193 T CB 2.076 71.051 68.868 0.179 0.000 1.167 193 T HN 0.795 nan 8.240 nan 0.000 0.526 194 Q N 0.515 120.510 119.800 0.325 0.000 2.046 194 Q HA -0.072 4.269 4.340 0.001 0.000 0.200 194 Q C 2.570 178.527 176.000 -0.073 0.000 0.975 194 Q CA 1.689 57.608 55.803 0.193 0.000 0.836 194 Q CB -0.292 28.562 28.738 0.193 0.000 0.896 194 Q HN 0.911 nan 8.270 nan 0.000 0.428 195 S N 0.631 116.201 115.700 -0.216 0.000 2.440 195 S HA -0.178 4.293 4.470 0.001 0.000 0.238 195 S C 1.849 176.265 174.600 -0.306 0.000 1.010 195 S CA 1.133 59.003 58.200 -0.550 0.000 0.972 195 S CB -0.053 62.992 63.200 -0.258 0.000 0.774 195 S HN 0.115 nan 8.310 nan 0.000 0.501 196 K N 0.365 120.693 120.400 -0.119 0.000 2.099 196 K HA 0.010 4.330 4.320 0.001 0.000 0.203 196 K C 1.973 178.464 176.600 -0.182 0.000 1.047 196 K CA 0.947 57.175 56.287 -0.099 0.000 0.963 196 K CB -0.811 31.715 32.500 0.044 0.000 0.759 196 K HN 0.465 nan 8.250 nan 0.000 0.451 197 Y N 2.235 122.407 120.300 -0.214 0.000 2.165 197 Y HA -0.158 4.392 4.550 0.001 0.000 0.286 197 Y C 1.819 177.450 175.900 -0.447 0.000 1.155 197 Y CA 1.618 59.544 58.100 -0.290 0.000 1.164 197 Y CB -0.427 37.846 38.460 -0.311 0.000 0.978 197 Y HN 0.002 nan 8.280 nan 0.000 0.513 198 L N -0.070 120.745 121.223 -0.679 0.000 2.549 198 L HA -0.186 4.154 4.340 0.001 0.000 0.229 198 L C 2.143 178.327 176.870 -1.143 0.000 1.158 198 L CA 0.625 54.910 54.840 -0.926 0.000 0.842 198 L CB -0.586 41.122 42.059 -0.585 0.000 0.952 198 L HN 0.316 nan 8.230 nan 0.000 0.452 199 M N 0.254 119.208 119.600 -1.077 0.000 2.629 199 M HA -0.145 4.335 4.480 0.001 0.000 0.257 199 M C 2.032 177.934 176.300 -0.664 0.000 1.071 199 M CA 1.324 56.055 55.300 -0.948 0.000 1.077 199 M CB -0.394 31.886 32.600 -0.533 0.000 1.423 199 M HN 0.404 nan 8.290 nan 0.000 0.508 200 I N -3.454 116.611 120.570 -0.842 0.000 2.830 200 I HA -0.179 3.991 4.170 0.001 0.000 0.263 200 I C 1.083 176.850 176.117 -0.583 0.000 1.230 200 I CA 1.198 61.996 61.300 -0.837 0.000 1.480 200 I CB -0.684 36.554 38.000 -1.270 0.000 1.095 200 I HN 0.221 nan 8.210 nan 0.000 0.455 201 Y N 1.447 121.462 120.300 -0.476 0.000 2.470 201 Y HA 0.177 4.728 4.550 0.001 0.000 0.284 201 Y C 2.335 178.164 175.900 -0.118 0.000 1.188 201 Y CA -0.470 57.477 58.100 -0.255 0.000 1.269 201 Y CB 0.168 38.520 38.460 -0.179 0.000 1.094 201 Y HN 0.174 nan 8.280 nan 0.000 0.518 202 K N 1.188 121.588 120.400 -0.001 0.000 2.044 202 K HA -0.142 4.179 4.320 0.001 0.000 0.204 202 K C 1.334 177.941 176.600 0.012 0.000 1.049 202 K CA 1.571 57.912 56.287 0.089 0.000 0.945 202 K CB -0.093 32.460 32.500 0.087 0.000 0.724 202 K HN 0.304 nan 8.250 nan 0.000 0.440 203 D N 0.785 121.149 120.400 -0.059 0.000 2.417 203 D HA -0.195 4.445 4.640 0.001 0.000 0.240 203 D C -0.097 176.167 176.300 -0.060 0.000 1.062 203 D CA 0.368 54.324 54.000 -0.073 0.000 0.959 203 D CB -1.292 39.428 40.800 -0.133 0.000 0.877 203 D HN 0.225 nan 8.370 nan 0.000 0.528 204 N N 0.404 119.080 118.700 -0.041 0.000 2.712 204 N HA -0.291 4.449 4.740 0.001 0.000 0.263 204 N C -0.796 174.690 175.510 -0.040 0.000 0.954 204 N CA 0.688 53.709 53.050 -0.048 0.000 0.812 204 N CB -0.750 37.682 38.487 -0.091 0.000 0.912 204 N HN 0.428 nan 8.380 nan 0.000 0.551 205 E N -0.001 120.164 120.200 -0.058 0.000 2.415 205 E HA 0.205 4.556 4.350 0.001 0.000 0.263 205 E C -0.620 175.979 176.600 -0.001 0.000 0.995 205 E CA 0.416 56.776 56.400 -0.067 0.000 0.915 205 E CB 0.557 30.138 29.700 -0.198 0.000 0.951 205 E HN 0.277 nan 8.360 nan 0.000 0.449 206 T N 4.785 119.362 114.554 0.038 0.000 2.916 206 T HA 0.606 4.956 4.350 0.001 0.000 0.298 206 T C -1.361 173.393 174.700 0.090 0.000 1.031 206 T CA -0.772 61.366 62.100 0.063 0.000 0.993 206 T CB 0.544 69.450 68.868 0.064 0.000 1.045 206 T HN 0.407 nan 8.240 nan 0.000 0.454 207 L N 0.099 121.378 121.223 0.093 0.000 2.409 207 L HA 0.831 5.172 4.340 0.001 0.000 0.255 207 L C -0.726 176.185 176.870 0.068 0.000 1.027 207 L CA -1.177 53.719 54.840 0.094 0.000 0.834 207 L CB 0.662 42.798 42.059 0.129 0.000 1.426 207 L HN 0.471 nan 8.230 nan 0.000 0.411 208 D N 0.378 120.811 120.400 0.055 0.000 2.382 208 D HA 0.203 4.844 4.640 0.001 0.000 0.245 208 D C 0.741 177.059 176.300 0.030 0.000 1.120 208 D CA 0.221 54.243 54.000 0.036 0.000 0.890 208 D CB 0.918 41.735 40.800 0.029 0.000 1.201 208 D HN 0.773 nan 8.370 nan 0.000 0.433 209 N N 2.892 121.602 118.700 0.016 0.000 2.388 209 N HA -0.104 4.637 4.740 0.001 0.000 0.176 209 N C 1.144 176.648 175.510 -0.009 0.000 1.062 209 N CA -0.002 53.050 53.050 0.003 0.000 0.895 209 N CB -0.002 38.480 38.487 -0.007 0.000 1.018 209 N HN 0.219 nan 8.380 nan 0.000 0.456 210 K N 1.819 122.216 120.400 -0.005 0.000 2.515 210 K HA -0.000 4.320 4.320 0.001 0.000 0.196 210 K C 0.596 177.189 176.600 -0.012 0.000 1.038 210 K CA 1.113 57.393 56.287 -0.010 0.000 0.967 210 K CB -0.352 32.145 32.500 -0.005 0.000 0.780 210 K HN 0.442 nan 8.250 nan 0.000 0.483 211 T N -4.051 110.498 114.554 -0.008 0.000 3.567 211 T HA 0.328 4.679 4.350 0.001 0.000 0.314 211 T C -0.298 174.395 174.700 -0.012 0.000 0.942 211 T CA -0.756 61.338 62.100 -0.010 0.000 0.997 211 T CB 0.045 68.912 68.868 -0.002 0.000 1.205 211 T HN -0.115 nan 8.240 nan 0.000 0.518 212 S N 1.662 117.353 115.700 -0.015 0.000 2.501 212 S HA 0.641 5.111 4.470 0.001 0.000 0.301 212 S C -0.564 174.004 174.600 -0.054 0.000 1.096 212 S CA -0.787 57.403 58.200 -0.018 0.000 1.063 212 S CB 1.895 65.106 63.200 0.019 0.000 1.042 212 S HN 0.469 nan 8.310 nan 0.000 0.494 213 Q N 1.302 121.055 119.800 -0.078 0.000 2.351 213 Q HA 0.675 5.016 4.340 0.001 0.000 0.273 213 Q C -0.996 174.889 176.000 -0.192 0.000 1.077 213 Q CA -0.755 54.976 55.803 -0.119 0.000 0.843 213 Q CB 2.071 30.754 28.738 -0.092 0.000 1.367 213 Q HN 0.550 nan 8.270 nan 0.000 0.449 214 I N 0.454 120.885 120.570 -0.231 0.000 2.828 214 I HA 0.447 4.617 4.170 0.001 0.000 0.302 214 I C -0.768 175.227 176.117 -0.203 0.000 1.101 214 I CA -0.687 60.416 61.300 -0.329 0.000 1.031 214 I CB 2.401 40.146 38.000 -0.426 0.000 1.231 214 I HN 0.540 nan 8.210 nan 0.000 0.427 215 E N 3.315 123.419 120.200 -0.159 0.000 2.343 215 E HA 0.586 4.937 4.350 0.001 0.000 0.278 215 E C -1.694 174.919 176.600 0.022 0.000 0.910 215 E CA -0.718 55.666 56.400 -0.026 0.000 0.757 215 E CB 3.462 33.255 29.700 0.154 0.000 1.218 215 E HN 0.161 nan 8.360 nan 0.000 0.435 216 V N 2.385 122.290 119.914 -0.015 0.000 2.604 216 V HA 0.432 4.553 4.120 0.001 0.000 0.305 216 V C -1.500 174.514 176.094 -0.134 0.000 1.043 216 V CA -0.774 61.512 62.300 -0.023 0.000 0.888 216 V CB 1.205 33.069 31.823 0.067 0.000 0.995 216 V HN 0.566 nan 8.190 nan 0.000 0.429 217 Y N 4.588 124.565 120.300 -0.537 0.000 2.326 217 Y HA 0.714 5.265 4.550 0.001 0.000 0.329 217 Y C -0.218 175.488 175.900 -0.323 0.000 0.973 217 Y CA -0.735 57.078 58.100 -0.479 0.000 1.162 217 Y CB 1.573 39.578 38.460 -0.758 0.000 1.147 217 Y HN 0.401 nan 8.280 nan 0.000 0.456 218 L N 2.330 123.568 121.223 0.025 0.000 2.301 218 L HA 0.834 5.175 4.340 0.001 0.000 0.264 218 L C -0.262 176.700 176.870 0.152 0.000 1.016 218 L CA -1.068 53.869 54.840 0.161 0.000 0.821 218 L CB 2.602 44.843 42.059 0.304 0.000 1.346 218 L HN 0.627 nan 8.230 nan 0.000 0.429 219 T N -2.795 111.864 114.554 0.174 0.000 3.038 219 T HA 0.295 4.645 4.350 0.001 0.000 0.344 219 T C -0.214 174.493 174.700 0.012 0.000 1.054 219 T CA -0.611 61.537 62.100 0.080 0.000 1.092 219 T CB 0.688 69.597 68.868 0.069 0.000 1.031 219 T HN 0.433 nan 8.240 nan 0.000 0.482 220 T N 4.109 118.621 114.554 -0.071 0.000 2.934 220 T HA 0.458 4.808 4.350 0.001 0.000 0.306 220 T C 0.071 174.706 174.700 -0.109 0.000 1.042 220 T CA 0.063 62.054 62.100 -0.182 0.000 1.145 220 T CB 0.438 69.187 68.868 -0.199 0.000 0.982 220 T HN 0.714 nan 8.240 nan 0.000 0.544 221 K N 0.000 120.330 120.400 -0.116 0.000 2.780 221 K HA 0.000 4.321 4.320 0.001 0.000 0.191 221 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 221 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543