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 1f77_1_A DATA FIRST_RESID 2 DATA SEQUENCE DLHDKSELTD LALANAYGQY NHPFIKENIK SDEISGEKDL IFRNQGDSGN DATA SEQUENCE DLRVKFATAD LAQKFKNKNV DIYGASFYYK cEKISXNISE cLYGGTTLNS DATA SEQUENCE EKLAQERVIG ANVWVDGIQK ETELIRTNKK NVTLQELDIK IRKILSDKYK DATA SEQUENCE IYYKDSEISK GLIEFDMKTP RDYSFDIYDL KGENDYEIDK IYEDNKTLKS DATA SEQUENCE DDISHIDVNL YTK 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.236 176.300 -0.107 0.000 2.045 2 D CA 0.000 53.939 54.000 -0.102 0.000 0.868 2 D CB 0.000 40.730 40.800 -0.117 0.000 0.688 3 L N 2.518 123.694 121.223 -0.080 0.000 2.350 3 L HA 0.462 4.798 4.340 -0.008 0.000 0.275 3 L C 0.890 177.753 176.870 -0.012 0.000 1.099 3 L CA -0.948 53.897 54.840 0.008 0.000 0.808 3 L CB 1.289 43.375 42.059 0.046 0.000 1.149 3 L HN 0.606 nan 8.230 nan 0.000 0.442 4 H N 1.517 120.654 119.070 0.112 0.000 2.690 4 H HA 0.054 4.605 4.556 -0.008 0.000 0.365 4 H C -0.752 174.676 175.328 0.166 0.000 1.142 4 H CA 0.122 56.247 56.048 0.127 0.000 1.417 4 H CB 1.306 31.160 29.762 0.154 0.000 1.446 4 H HN 0.530 nan 8.280 nan 0.000 0.599 5 D N 1.455 121.959 120.400 0.173 0.000 2.163 5 D HA 0.008 4.643 4.640 -0.008 0.000 0.248 5 D C 0.997 177.225 176.300 -0.120 0.000 1.035 5 D CA -0.473 53.551 54.000 0.041 0.000 0.872 5 D CB 1.549 42.348 40.800 -0.002 0.000 1.183 5 D HN 0.525 nan 8.370 nan 0.000 0.445 6 K N 1.389 121.467 120.400 -0.537 0.000 2.218 6 K HA -0.163 4.152 4.320 -0.008 0.000 0.205 6 K C 1.562 178.005 176.600 -0.262 0.000 1.046 6 K CA 1.497 57.296 56.287 -0.813 0.000 0.933 6 K CB 0.054 31.915 32.500 -1.065 0.000 0.728 6 K HN 0.381 nan 8.250 nan 0.000 0.454 7 S N -0.072 115.539 115.700 -0.148 0.000 2.507 7 S HA -0.089 4.376 4.470 -0.008 0.000 0.235 7 S C 1.233 175.823 174.600 -0.017 0.000 0.988 7 S CA 0.844 59.009 58.200 -0.058 0.000 0.944 7 S CB -0.059 63.120 63.200 -0.036 0.000 0.762 7 S HN 0.404 nan 8.310 nan 0.000 0.526 8 E N 0.574 120.774 120.200 -0.001 0.000 2.371 8 E HA 0.192 4.537 4.350 -0.008 0.000 0.194 8 E C 0.007 176.633 176.600 0.044 0.000 1.012 8 E CA 0.121 56.547 56.400 0.043 0.000 0.860 8 E CB -0.041 29.720 29.700 0.101 0.000 0.811 8 E HN 0.590 nan 8.360 nan 0.000 0.502 9 L N 1.472 122.719 121.223 0.040 0.000 2.357 9 L HA 0.231 4.566 4.340 -0.008 0.000 0.273 9 L C 0.798 177.694 176.870 0.043 0.000 1.080 9 L CA -0.830 54.044 54.840 0.056 0.000 0.803 9 L CB 0.978 43.100 42.059 0.105 0.000 1.174 9 L HN -0.011 nan 8.230 nan 0.000 0.443 10 T N -3.171 111.405 114.554 0.037 0.000 2.849 10 T HA 0.106 4.452 4.350 -0.008 0.000 0.284 10 T C 0.615 175.339 174.700 0.040 0.000 1.004 10 T CA -0.717 61.401 62.100 0.030 0.000 1.021 10 T CB 1.196 70.075 68.868 0.018 0.000 1.013 10 T HN 0.499 nan 8.240 nan 0.000 0.527 11 D N -0.011 120.410 120.400 0.034 0.000 2.149 11 D HA -0.075 4.560 4.640 -0.008 0.000 0.198 11 D C 1.838 178.162 176.300 0.041 0.000 0.990 11 D CA 0.684 54.710 54.000 0.043 0.000 0.839 11 D CB -0.340 40.477 40.800 0.028 0.000 0.948 11 D HN 0.426 nan 8.370 nan 0.000 0.460 12 L N 0.585 121.821 121.223 0.021 0.000 2.083 12 L HA -0.028 4.307 4.340 -0.008 0.000 0.209 12 L C 2.023 178.898 176.870 0.009 0.000 1.083 12 L CA 1.621 56.465 54.840 0.007 0.000 0.752 12 L CB -0.804 41.246 42.059 -0.015 0.000 0.899 12 L HN -0.013 nan 8.230 nan 0.000 0.433 13 A N -0.730 122.098 122.820 0.013 0.000 1.877 13 A HA -0.169 4.146 4.320 -0.008 0.000 0.216 13 A C 2.164 179.756 177.584 0.013 0.000 1.186 13 A CA 1.901 53.940 52.037 0.003 0.000 0.620 13 A CB -0.890 18.122 19.000 0.020 0.000 0.822 13 A HN 0.412 nan 8.150 nan 0.000 0.443 14 L N -0.374 120.897 121.223 0.079 0.000 2.046 14 L HA -0.130 4.206 4.340 -0.008 0.000 0.208 14 L C 2.979 179.935 176.870 0.144 0.000 1.077 14 L CA 1.957 56.889 54.840 0.154 0.000 0.747 14 L CB -0.986 41.203 42.059 0.217 0.000 0.896 14 L HN 0.408 nan 8.230 nan 0.000 0.432 15 A N -0.616 122.276 122.820 0.120 0.000 1.858 15 A HA -0.222 4.093 4.320 -0.008 0.000 0.216 15 A C 2.168 179.825 177.584 0.121 0.000 1.190 15 A CA 1.863 53.984 52.037 0.140 0.000 0.617 15 A CB -0.704 18.349 19.000 0.089 0.000 0.827 15 A HN 0.496 nan 8.150 nan 0.000 0.443 16 N N 0.433 119.156 118.700 0.039 0.000 2.061 16 N HA -0.177 4.558 4.740 -0.008 0.000 0.193 16 N C 1.944 177.404 175.510 -0.083 0.000 1.030 16 N CA 1.710 54.758 53.050 -0.004 0.000 0.856 16 N CB -0.607 37.855 38.487 -0.041 0.000 1.023 16 N HN 0.484 nan 8.380 nan 0.000 0.424 17 A N 0.435 123.146 122.820 -0.181 0.000 1.877 17 A HA -0.205 4.110 4.320 -0.008 0.000 0.216 17 A C 2.200 179.636 177.584 -0.247 0.000 1.186 17 A CA 1.344 53.123 52.037 -0.429 0.000 0.620 17 A CB -1.159 17.296 19.000 -0.908 0.000 0.822 17 A HN 0.433 nan 8.150 nan 0.000 0.443 18 Y N 0.751 120.984 120.300 -0.112 0.000 2.097 18 Y HA -0.131 4.415 4.550 -0.008 0.000 0.282 18 Y C 2.510 178.474 175.900 0.107 0.000 1.152 18 Y CA 1.769 59.949 58.100 0.134 0.000 1.136 18 Y CB -0.817 37.764 38.460 0.202 0.000 0.975 18 Y HN 0.245 nan 8.280 nan 0.000 0.498 19 G N -0.125 108.829 108.800 0.256 0.000 2.491 19 G HA2 -0.383 3.572 3.960 -0.008 0.000 0.218 19 G HA3 -0.383 3.572 3.960 -0.008 0.000 0.218 19 G C 1.457 176.416 174.900 0.098 0.000 1.180 19 G CA 1.196 46.444 45.100 0.247 0.000 0.774 19 G HN 0.648 nan 8.290 nan 0.000 0.562 20 Q N -1.119 118.645 119.800 -0.059 0.000 2.167 20 Q HA -0.028 4.308 4.340 -0.008 0.000 0.202 20 Q C 2.062 177.942 176.000 -0.201 0.000 0.970 20 Q CA 1.161 56.879 55.803 -0.142 0.000 0.855 20 Q CB -0.488 28.091 28.738 -0.264 0.000 0.911 20 Q HN 0.644 nan 8.270 nan 0.000 0.438 21 Y N 0.337 120.589 120.300 -0.080 0.000 2.546 21 Y HA 0.128 4.674 4.550 -0.008 0.000 0.287 21 Y C 1.625 177.399 175.900 -0.210 0.000 1.158 21 Y CA -0.001 58.039 58.100 -0.099 0.000 1.307 21 Y CB 0.409 38.843 38.460 -0.044 0.000 1.036 21 Y HN 0.276 nan 8.280 nan 0.000 0.532 22 N N -0.942 117.606 118.700 -0.253 0.000 2.294 22 N HA 0.018 4.753 4.740 -0.008 0.000 0.186 22 N C -0.558 174.541 175.510 -0.685 0.000 1.107 22 N CA 0.528 53.253 53.050 -0.542 0.000 0.884 22 N CB 0.338 38.288 38.487 -0.894 0.000 1.030 22 N HN 0.410 nan 8.380 nan 0.000 0.482 23 H N 0.480 119.540 119.070 -0.017 0.000 2.380 23 H HA 0.263 4.814 4.556 -0.008 0.000 0.231 23 H C -2.341 172.985 175.328 -0.003 0.000 1.415 23 H CA -1.259 54.789 56.048 -0.001 0.000 1.433 23 H CB 0.929 30.708 29.762 0.027 0.000 1.544 23 H HN 0.096 nan 8.280 nan 0.000 0.503 24 P HA -0.023 nan 4.420 nan 0.000 0.275 24 P C -0.314 176.940 177.300 -0.077 0.000 1.228 24 P CA -0.350 62.747 63.100 -0.004 0.000 0.786 24 P CB 1.179 32.883 31.700 0.007 0.000 0.927 25 F N 3.912 123.752 119.950 -0.183 0.000 2.445 25 F HA 0.376 4.899 4.527 -0.008 0.000 0.359 25 F C -0.187 175.410 175.800 -0.338 0.000 1.101 25 F CA -0.233 57.639 58.000 -0.215 0.000 1.177 25 F CB 0.039 38.922 39.000 -0.194 0.000 1.110 25 F HN 0.118 nan 8.300 nan 0.000 0.522 26 I N 7.251 127.287 120.570 -0.889 0.000 2.447 26 I HA 0.376 4.541 4.170 -0.008 0.000 0.287 26 I C -0.954 174.708 176.117 -0.759 0.000 1.023 26 I CA -0.771 60.065 61.300 -0.774 0.000 1.083 26 I CB 1.702 39.271 38.000 -0.719 0.000 1.245 26 I HN 0.482 nan 8.210 nan 0.000 0.434 27 K N 5.032 125.105 120.400 -0.546 0.000 2.513 27 K HA 0.492 4.808 4.320 -0.008 0.000 0.251 27 K C -1.246 175.241 176.600 -0.188 0.000 0.939 27 K CA -0.807 55.256 56.287 -0.373 0.000 0.793 27 K CB 3.208 35.504 32.500 -0.340 0.000 1.241 27 K HN 0.464 nan 8.250 nan 0.000 0.431 28 E N 1.539 121.662 120.200 -0.129 0.000 2.179 28 E HA 0.153 4.498 4.350 -0.008 0.000 0.275 28 E C -0.689 175.895 176.600 -0.026 0.000 0.945 28 E CA -0.243 56.120 56.400 -0.062 0.000 0.792 28 E CB 0.875 30.546 29.700 -0.049 0.000 1.125 28 E HN 0.625 nan 8.360 nan 0.000 0.397 29 N N 3.186 121.889 118.700 0.005 0.000 2.681 29 N HA -0.185 4.551 4.740 -0.008 0.000 0.259 29 N C -0.908 174.639 175.510 0.061 0.000 1.066 29 N CA 0.396 53.468 53.050 0.037 0.000 0.717 29 N CB -0.933 37.571 38.487 0.029 0.000 0.885 29 N HN 0.476 nan 8.380 nan 0.000 0.547 30 I N -2.377 118.249 120.570 0.094 0.000 2.846 30 I HA 0.603 4.768 4.170 -0.008 0.000 0.307 30 I C -0.525 175.782 176.117 0.317 0.000 1.053 30 I CA -1.004 60.402 61.300 0.176 0.000 1.050 30 I CB 2.077 40.172 38.000 0.159 0.000 1.239 30 I HN 0.062 nan 8.210 nan 0.000 0.439 31 K N 2.688 123.291 120.400 0.339 0.000 2.471 31 K HA 0.508 4.823 4.320 -0.008 0.000 0.252 31 K C -1.273 175.331 176.600 0.007 0.000 0.938 31 K CA -0.379 56.064 56.287 0.260 0.000 0.796 31 K CB 2.035 34.607 32.500 0.121 0.000 1.161 31 K HN 0.830 nan 8.250 nan 0.000 0.425 32 S N 2.469 117.940 115.700 -0.382 0.000 2.509 32 S HA 0.310 4.775 4.470 -0.008 0.000 0.297 32 S C -0.800 173.577 174.600 -0.371 0.000 1.118 32 S CA -0.446 57.217 58.200 -0.894 0.000 1.074 32 S CB 1.272 63.284 63.200 -1.981 0.000 1.038 32 S HN 0.771 nan 8.310 nan 0.000 0.498 33 D N 2.015 122.251 120.400 -0.273 0.000 2.992 33 D HA 0.243 4.879 4.640 -0.008 0.000 0.372 33 D C -0.848 175.380 176.300 -0.119 0.000 1.374 33 D CA -0.090 53.823 54.000 -0.144 0.000 0.769 33 D CB 0.198 40.945 40.800 -0.088 0.000 1.215 33 D HN 0.612 nan 8.370 nan 0.000 0.473 34 E N 1.493 121.607 120.200 -0.143 0.000 2.317 34 E HA 0.229 4.574 4.350 -0.008 0.000 0.270 34 E C -1.089 175.467 176.600 -0.074 0.000 0.899 34 E CA -0.709 55.633 56.400 -0.095 0.000 0.814 34 E CB 0.849 30.491 29.700 -0.096 0.000 1.296 34 E HN 0.033 nan 8.360 nan 0.000 0.404 35 I N 2.533 123.081 120.570 -0.038 0.000 2.499 35 I HA 0.348 4.513 4.170 -0.008 0.000 0.296 35 I C 0.208 176.325 176.117 -0.001 0.000 0.992 35 I CA -0.304 60.994 61.300 -0.004 0.000 1.297 35 I CB 1.428 39.430 38.000 0.003 0.000 1.410 35 I HN 0.465 nan 8.210 nan 0.000 0.507 36 S N 2.767 118.477 115.700 0.017 0.000 2.547 36 S HA 0.604 5.069 4.470 -0.008 0.000 0.281 36 S C 0.394 175.009 174.600 0.025 0.000 1.118 36 S CA 0.159 58.365 58.200 0.009 0.000 0.947 36 S CB 1.492 64.689 63.200 -0.006 0.000 1.053 36 S HN 1.122 nan 8.310 nan 0.000 0.482 37 G N 1.920 110.731 108.800 0.018 0.000 2.258 37 G HA2 -0.110 3.846 3.960 -0.008 0.000 0.274 37 G HA3 -0.110 3.846 3.960 -0.008 0.000 0.274 37 G C 0.743 175.669 174.900 0.044 0.000 1.021 37 G CA 1.736 46.852 45.100 0.027 0.000 0.798 37 G HN 2.193 nan 8.290 nan 0.000 0.507 38 E N -1.611 118.612 120.200 0.039 0.000 3.562 38 E HA -0.411 3.934 4.350 -0.008 0.000 0.298 38 E C 1.375 178.018 176.600 0.071 0.000 0.830 38 E CA 2.932 59.358 56.400 0.044 0.000 1.013 38 E CB -2.226 27.497 29.700 0.038 0.000 1.510 38 E HN 2.268 nan 8.360 nan 0.000 0.463 39 K N -1.118 119.345 120.400 0.104 0.000 2.586 39 K HA 0.390 4.705 4.320 -0.008 0.000 0.198 39 K C -0.722 176.038 176.600 0.266 0.000 1.170 39 K CA -0.013 56.378 56.287 0.173 0.000 1.069 39 K CB 0.764 33.364 32.500 0.167 0.000 0.944 39 K HN 0.149 nan 8.250 nan 0.000 0.572 40 D N 1.348 121.863 120.400 0.193 0.000 2.457 40 D HA 0.408 5.044 4.640 -0.008 0.000 0.240 40 D C -0.958 175.458 176.300 0.192 0.000 1.041 40 D CA -0.404 53.711 54.000 0.192 0.000 0.861 40 D CB 2.165 42.999 40.800 0.057 0.000 1.394 40 D HN 0.054 nan 8.370 nan 0.000 0.473 41 L N 1.900 123.281 121.223 0.263 0.000 2.329 41 L HA 0.465 4.800 4.340 -0.008 0.000 0.279 41 L C -0.637 176.281 176.870 0.079 0.000 1.014 41 L CA -0.859 54.088 54.840 0.179 0.000 0.814 41 L CB 1.486 43.766 42.059 0.369 0.000 1.257 41 L HN 0.161 nan 8.230 nan 0.000 0.424 42 I N 3.201 123.713 120.570 -0.097 0.000 2.378 42 I HA 0.274 4.439 4.170 -0.008 0.000 0.291 42 I C -0.712 175.268 176.117 -0.228 0.000 0.992 42 I CA -0.247 61.010 61.300 -0.071 0.000 1.154 42 I CB 1.310 39.270 38.000 -0.068 0.000 1.315 42 I HN 0.352 nan 8.210 nan 0.000 0.448 43 F N 5.184 125.111 119.950 -0.039 0.000 2.363 43 F HA 0.434 4.956 4.527 -0.008 0.000 0.366 43 F C 0.915 176.699 175.800 -0.026 0.000 1.083 43 F CA -0.705 57.285 58.000 -0.017 0.000 1.176 43 F CB 0.517 39.513 39.000 -0.008 0.000 1.432 43 F HN 0.254 nan 8.300 nan 0.000 0.482 44 R N 3.096 123.641 120.500 0.076 0.000 2.522 44 R HA 0.090 4.426 4.340 -0.008 0.000 0.284 44 R C 0.504 176.845 176.300 0.068 0.000 1.032 44 R CA 0.283 56.411 56.100 0.048 0.000 1.049 44 R CB 0.086 30.392 30.300 0.011 0.000 0.956 44 R HN 0.641 nan 8.270 nan 0.000 0.422 45 N N 1.864 120.598 118.700 0.056 0.000 2.850 45 N HA -0.203 4.532 4.740 -0.008 0.000 0.249 45 N C -0.388 175.171 175.510 0.080 0.000 1.060 45 N CA 1.042 54.127 53.050 0.058 0.000 0.825 45 N CB -0.759 37.756 38.487 0.047 0.000 1.132 45 N HN 0.728 nan 8.380 nan 0.000 0.564 46 Q N -0.377 119.487 119.800 0.105 0.000 2.135 46 Q HA 0.281 4.617 4.340 -0.008 0.000 0.222 46 Q C 1.096 177.213 176.000 0.195 0.000 0.808 46 Q CA 0.189 56.075 55.803 0.138 0.000 1.049 46 Q CB 1.180 30.019 28.738 0.167 0.000 1.168 46 Q HN 0.337 nan 8.270 nan 0.000 0.483 47 G N 0.125 108.992 108.800 0.111 0.000 2.535 47 G HA2 0.190 4.146 3.960 -0.008 0.000 0.303 47 G HA3 0.190 4.146 3.960 -0.008 0.000 0.303 47 G C -0.301 174.724 174.900 0.209 0.000 1.237 47 G CA -0.489 44.663 45.100 0.087 0.000 0.986 47 G HN -0.012 nan 8.290 nan 0.000 0.494 48 D N -0.537 120.022 120.400 0.264 0.000 2.378 48 D HA 0.202 4.837 4.640 -0.008 0.000 0.238 48 D C 0.911 177.311 176.300 0.167 0.000 1.180 48 D CA 0.813 54.948 54.000 0.225 0.000 0.895 48 D CB 1.009 41.963 40.800 0.257 0.000 1.192 48 D HN 0.348 nan 8.370 nan 0.000 0.438 49 S N -0.103 115.655 115.700 0.096 0.000 3.380 49 S HA -0.179 4.286 4.470 -0.008 0.000 0.300 49 S C 1.227 175.860 174.600 0.055 0.000 1.255 49 S CA 1.061 59.293 58.200 0.054 0.000 0.963 49 S CB -1.595 61.623 63.200 0.029 0.000 1.106 49 S HN 1.039 nan 8.310 nan 0.000 0.629 50 G N 0.599 109.440 108.800 0.068 0.000 2.168 50 G HA2 -0.357 3.598 3.960 -0.008 0.000 0.257 50 G HA3 -0.357 3.598 3.960 -0.008 0.000 0.257 50 G C -0.007 174.928 174.900 0.058 0.000 0.997 50 G CA 0.400 45.534 45.100 0.057 0.000 0.708 50 G HN 0.643 nan 8.290 nan 0.000 0.520 51 N N 0.619 119.366 118.700 0.079 0.000 2.347 51 N HA 0.271 5.006 4.740 -0.008 0.000 0.253 51 N C -0.170 175.361 175.510 0.034 0.000 1.274 51 N CA -0.129 52.965 53.050 0.072 0.000 0.941 51 N CB 0.438 39.016 38.487 0.151 0.000 1.200 51 N HN 0.195 nan 8.380 nan 0.000 0.514 52 D N 0.869 121.273 120.400 0.006 0.000 2.256 52 D HA 0.204 4.839 4.640 -0.008 0.000 0.250 52 D C -0.236 176.010 176.300 -0.090 0.000 1.093 52 D CA -0.276 53.714 54.000 -0.017 0.000 0.882 52 D CB 1.487 42.276 40.800 -0.018 0.000 1.185 52 D HN 0.185 nan 8.370 nan 0.000 0.437 53 L N 2.366 123.540 121.223 -0.082 0.000 2.282 53 L HA 0.308 4.643 4.340 -0.008 0.000 0.288 53 L C -0.161 176.631 176.870 -0.130 0.000 1.033 53 L CA -0.391 54.322 54.840 -0.212 0.000 0.807 53 L CB 0.954 42.851 42.059 -0.269 0.000 1.209 53 L HN 0.243 nan 8.230 nan 0.000 0.423 54 R N 4.870 125.213 120.500 -0.263 0.000 2.275 54 R HA 0.536 4.871 4.340 -0.008 0.000 0.326 54 R C -1.715 174.407 176.300 -0.296 0.000 0.973 54 R CA -0.596 55.381 56.100 -0.205 0.000 0.854 54 R CB 1.031 31.188 30.300 -0.238 0.000 1.156 54 R HN 0.561 nan 8.270 nan 0.000 0.487 55 V N 5.762 125.578 119.914 -0.164 0.000 2.364 55 V HA 0.237 4.352 4.120 -0.008 0.000 0.272 55 V C -0.107 175.733 176.094 -0.422 0.000 1.036 55 V CA -0.471 61.632 62.300 -0.328 0.000 0.880 55 V CB 1.153 32.870 31.823 -0.177 0.000 0.991 55 V HN 0.681 nan 8.190 nan 0.000 0.460 56 K N 5.235 125.307 120.400 -0.548 0.000 2.211 56 K HA 0.653 4.968 4.320 -0.008 0.000 0.275 56 K C -1.038 175.359 176.600 -0.339 0.000 1.024 56 K CA -0.134 55.936 56.287 -0.361 0.000 0.887 56 K CB 1.270 33.525 32.500 -0.408 0.000 1.084 56 K HN 0.430 nan 8.250 nan 0.000 0.463 57 F N -0.022 120.024 119.950 0.159 0.000 2.557 57 F HA 0.384 4.906 4.527 -0.008 0.000 0.336 57 F C 1.323 177.235 175.800 0.186 0.000 1.058 57 F CA -0.879 57.233 58.000 0.187 0.000 0.988 57 F CB 1.249 40.344 39.000 0.159 0.000 1.275 57 F HN 0.560 nan 8.300 nan 0.000 0.488 58 A N -0.177 122.864 122.820 0.368 0.000 1.929 58 A HA 0.102 4.417 4.320 -0.008 0.000 0.216 58 A C 0.839 178.537 177.584 0.190 0.000 1.176 58 A CA 1.721 53.896 52.037 0.229 0.000 0.628 58 A CB -0.756 18.349 19.000 0.174 0.000 0.816 58 A HN 0.732 nan 8.150 nan 0.000 0.444 59 T N -6.058 108.615 114.554 0.199 0.000 2.903 59 T HA 0.642 4.987 4.350 -0.008 0.000 0.299 59 T C 0.784 175.551 174.700 0.112 0.000 1.093 59 T CA -0.023 62.154 62.100 0.129 0.000 1.002 59 T CB 1.595 70.516 68.868 0.087 0.000 1.127 59 T HN 0.598 nan 8.240 nan 0.000 0.488 60 A N 1.298 124.163 122.820 0.076 0.000 1.940 60 A HA -0.056 4.260 4.320 -0.008 0.000 0.219 60 A C 1.736 179.320 177.584 0.001 0.000 1.176 60 A CA 2.172 54.238 52.037 0.048 0.000 0.631 60 A CB -1.282 17.739 19.000 0.035 0.000 0.814 60 A HN 0.948 nan 8.150 nan 0.000 0.446 61 D N -0.045 120.354 120.400 -0.002 0.000 2.106 61 D HA -0.168 4.467 4.640 -0.008 0.000 0.191 61 D C 1.844 178.092 176.300 -0.087 0.000 0.997 61 D CA 1.391 55.368 54.000 -0.037 0.000 0.834 61 D CB -0.272 40.516 40.800 -0.020 0.000 0.956 61 D HN 0.442 nan 8.370 nan 0.000 0.448 62 L N 0.373 121.555 121.223 -0.069 0.000 1.989 62 L HA -0.246 4.090 4.340 -0.008 0.000 0.211 62 L C 2.490 179.099 176.870 -0.436 0.000 1.071 62 L CA 1.369 56.115 54.840 -0.157 0.000 0.749 62 L CB -0.526 41.528 42.059 -0.008 0.000 0.890 62 L HN 0.049 nan 8.230 nan 0.000 0.431 63 A N -0.820 121.735 122.820 -0.442 0.000 1.883 63 A HA -0.252 4.064 4.320 -0.008 0.000 0.217 63 A C 2.239 179.714 177.584 -0.182 0.000 1.186 63 A CA 1.575 53.371 52.037 -0.403 0.000 0.624 63 A CB -0.493 18.510 19.000 0.004 0.000 0.822 63 A HN 0.447 nan 8.150 nan 0.000 0.444 64 Q N -0.410 119.314 119.800 -0.127 0.000 2.124 64 Q HA -0.194 4.141 4.340 -0.008 0.000 0.202 64 Q C 2.041 177.953 176.000 -0.148 0.000 0.977 64 Q CA 1.751 57.494 55.803 -0.099 0.000 0.850 64 Q CB -0.424 28.267 28.738 -0.079 0.000 0.901 64 Q HN 0.812 nan 8.270 nan 0.000 0.429 65 K N -0.109 120.145 120.400 -0.242 0.000 2.281 65 K HA -0.114 4.201 4.320 -0.008 0.000 0.203 65 K C 0.819 177.087 176.600 -0.554 0.000 1.046 65 K CA 0.908 56.941 56.287 -0.423 0.000 0.938 65 K CB 0.055 32.206 32.500 -0.581 0.000 0.737 65 K HN 0.102 nan 8.250 nan 0.000 0.458 66 F N 0.632 120.494 119.950 -0.146 0.000 2.661 66 F HA 0.243 4.765 4.527 -0.008 0.000 0.306 66 F C 0.259 176.050 175.800 -0.015 0.000 1.094 66 F CA -0.535 57.433 58.000 -0.054 0.000 1.254 66 F CB 0.573 39.564 39.000 -0.015 0.000 1.040 66 F HN -0.240 nan 8.300 nan 0.000 0.562 67 K N 1.452 121.891 120.400 0.064 0.000 2.349 67 K HA 0.104 4.420 4.320 -0.008 0.000 0.288 67 K C 0.438 177.044 176.600 0.011 0.000 1.058 67 K CA 0.486 56.780 56.287 0.012 0.000 0.953 67 K CB 0.109 32.594 32.500 -0.026 0.000 0.997 67 K HN 0.323 nan 8.250 nan 0.000 0.477 68 N N 1.641 120.349 118.700 0.014 0.000 2.949 68 N HA -0.131 4.604 4.740 -0.008 0.000 0.192 68 N C -1.270 174.277 175.510 0.062 0.000 0.979 68 N CA 0.716 53.778 53.050 0.020 0.000 1.027 68 N CB -0.269 38.219 38.487 0.001 0.000 0.992 68 N HN 0.460 nan 8.380 nan 0.000 0.567 69 K N 1.690 122.159 120.400 0.115 0.000 2.258 69 K HA 0.234 4.550 4.320 -0.008 0.000 0.284 69 K C -0.551 176.169 176.600 0.200 0.000 1.051 69 K CA -0.315 56.069 56.287 0.163 0.000 0.923 69 K CB 0.392 33.020 32.500 0.214 0.000 1.046 69 K HN 0.183 nan 8.250 nan 0.000 0.474 70 N N 2.674 121.463 118.700 0.148 0.000 2.400 70 N HA 0.024 4.759 4.740 -0.008 0.000 0.267 70 N C 0.171 175.777 175.510 0.159 0.000 1.208 70 N CA 0.048 53.182 53.050 0.140 0.000 0.951 70 N CB 0.408 38.951 38.487 0.094 0.000 1.227 70 N HN 0.332 nan 8.380 nan 0.000 0.488 71 V N -0.648 119.376 119.914 0.184 0.000 3.096 71 V HA 0.600 4.715 4.120 -0.008 0.000 0.319 71 V C -0.151 175.978 176.094 0.059 0.000 1.103 71 V CA -0.977 61.411 62.300 0.147 0.000 1.016 71 V CB 2.475 34.398 31.823 0.166 0.000 1.090 71 V HN 0.243 nan 8.190 nan 0.000 0.449 72 D N 1.500 121.914 120.400 0.023 0.000 2.252 72 D HA 0.633 5.268 4.640 -0.008 0.000 0.245 72 D C -0.849 175.424 176.300 -0.045 0.000 1.009 72 D CA -0.131 53.864 54.000 -0.009 0.000 0.870 72 D CB 2.258 43.071 40.800 0.021 0.000 1.251 72 D HN 0.419 nan 8.370 nan 0.000 0.460 73 I N 1.381 121.913 120.570 -0.064 0.000 2.608 73 I HA 0.362 4.527 4.170 -0.008 0.000 0.295 73 I C -0.995 175.137 176.117 0.024 0.000 1.049 73 I CA -0.680 60.591 61.300 -0.048 0.000 1.063 73 I CB 1.641 39.609 38.000 -0.053 0.000 1.248 73 I HN 0.430 nan 8.210 nan 0.000 0.424 74 Y N 3.847 124.104 120.300 -0.071 0.000 2.283 74 Y HA 0.559 5.104 4.550 -0.007 0.000 0.329 74 Y C -0.284 175.561 175.900 -0.092 0.000 1.181 74 Y CA -0.418 57.638 58.100 -0.072 0.000 1.283 74 Y CB 1.371 39.778 38.460 -0.088 0.000 1.186 74 Y HN 0.748 nan 8.280 nan 0.000 0.436 75 G N 1.741 110.655 108.800 0.189 0.000 2.606 75 G HA2 0.582 4.537 3.960 -0.008 0.000 0.300 75 G HA3 0.582 4.537 3.960 -0.008 0.000 0.300 75 G C -1.735 173.189 174.900 0.039 0.000 1.360 75 G CA -0.432 44.703 45.100 0.058 0.000 0.783 75 G HN 0.726 nan 8.290 nan 0.000 0.484 76 A N 0.435 123.249 122.820 -0.010 0.000 2.347 76 A HA 0.640 4.955 4.320 -0.008 0.000 0.287 76 A C 0.806 178.438 177.584 0.080 0.000 1.199 76 A CA 0.441 52.497 52.037 0.032 0.000 0.851 76 A CB -0.294 18.711 19.000 0.009 0.000 1.118 76 A HN 1.826 nan 8.150 nan 0.000 0.525 77 S N 1.687 117.406 115.700 0.032 0.000 2.654 77 S HA 0.908 5.373 4.470 -0.008 0.000 0.283 77 S C -0.400 174.218 174.600 0.031 0.000 1.180 77 S CA -0.488 57.633 58.200 -0.132 0.000 1.021 77 S CB 0.925 63.985 63.200 -0.234 0.000 1.018 77 S HN 1.486 nan 8.310 nan 0.000 0.532 78 F N -2.145 117.677 119.950 -0.213 0.000 2.719 78 F HA 0.607 5.129 4.527 -0.008 0.000 0.309 78 F C -0.923 174.727 175.800 -0.250 0.000 1.138 78 F CA -1.273 56.669 58.000 -0.097 0.000 0.943 78 F CB 0.386 39.403 39.000 0.029 0.000 1.304 78 F HN 0.456 nan 8.300 nan 0.000 0.445 79 Y N -0.078 120.369 120.300 0.244 0.000 2.609 79 Y HA 0.231 4.777 4.550 -0.008 0.000 0.281 79 Y C 0.505 176.569 175.900 0.273 0.000 1.132 79 Y CA 0.313 58.492 58.100 0.133 0.000 1.264 79 Y CB -0.125 38.386 38.460 0.085 0.000 1.325 79 Y HN 0.634 nan 8.280 nan 0.000 0.514 80 Y N 3.831 124.356 120.300 0.376 0.000 2.729 80 Y HA -0.006 4.539 4.550 -0.008 0.000 0.331 80 Y C 0.724 176.750 175.900 0.211 0.000 1.208 80 Y CA -0.343 57.901 58.100 0.239 0.000 1.521 80 Y CB 0.040 38.615 38.460 0.192 0.000 1.233 80 Y HN 0.145 nan 8.280 nan 0.000 0.539 81 K N 2.187 122.347 120.400 -0.400 0.000 3.281 81 K HA -0.262 4.053 4.320 -0.008 0.000 0.295 81 K C -0.292 176.210 176.600 -0.163 0.000 1.233 81 K CA 0.872 56.856 56.287 -0.506 0.000 0.866 81 K CB -1.999 29.880 32.500 -1.036 0.000 1.265 81 K HN 0.606 nan 8.250 nan 0.000 0.482 82 c N 2.746 121.343 118.600 -0.006 0.000 2.349 82 c HA 0.248 4.813 4.570 -0.008 0.000 0.348 82 c C 0.461 174.489 174.090 -0.104 0.000 1.223 82 c CA -0.565 55.729 56.329 -0.058 0.000 1.746 82 c CB -0.529 41.849 42.510 -0.220 0.000 2.360 82 c HN 0.256 nan 8.230 nan 0.000 0.533 83 E N 4.418 124.553 120.200 -0.108 0.000 2.752 83 E HA -0.039 4.306 4.350 -0.008 0.000 0.241 83 E C 0.240 176.791 176.600 -0.083 0.000 1.016 83 E CA 0.883 57.228 56.400 -0.092 0.000 0.952 83 E CB 0.158 29.811 29.700 -0.077 0.000 0.921 83 E HN 0.580 nan 8.360 nan 0.000 0.515 84 K N 2.687 123.050 120.400 -0.062 0.000 2.524 84 K HA -0.016 4.300 4.320 -0.008 0.000 0.279 84 K C 0.618 177.191 176.600 -0.044 0.000 0.993 84 K CA 0.278 56.539 56.287 -0.044 0.000 1.030 84 K CB 0.231 32.714 32.500 -0.029 0.000 0.891 84 K HN 0.588 nan 8.250 nan 0.000 0.488 85 I N -0.070 120.475 120.570 -0.042 0.000 2.661 85 I HA 0.272 4.437 4.170 -0.008 0.000 0.292 85 I C -0.511 175.591 176.117 -0.024 0.000 1.189 85 I CA 0.014 61.292 61.300 -0.036 0.000 1.123 85 I CB 0.347 38.321 38.000 -0.044 0.000 1.709 85 I HN 0.560 nan 8.210 nan 0.000 0.566 89 I N 0.591 121.175 120.570 0.023 0.000 2.720 89 I HA 0.590 4.755 4.170 -0.008 0.000 0.287 89 I C 0.281 176.431 176.117 0.056 0.000 1.090 89 I CA 0.050 61.380 61.300 0.049 0.000 1.384 89 I CB 1.200 39.242 38.000 0.068 0.000 1.420 89 I HN 0.732 nan 8.210 nan 0.000 0.575 90 S N 4.845 120.574 115.700 0.049 0.000 2.570 90 S HA 0.375 4.840 4.470 -0.008 0.000 0.286 90 S C -1.058 173.418 174.600 -0.206 0.000 1.099 90 S CA -0.664 57.505 58.200 -0.052 0.000 0.913 90 S CB 1.589 64.724 63.200 -0.109 0.000 1.085 90 S HN 0.756 nan 8.310 nan 0.000 0.480 91 E N 1.664 121.596 120.200 -0.447 0.000 2.183 91 E HA 0.598 4.943 4.350 -0.008 0.000 0.271 91 E C -1.130 174.969 176.600 -0.836 0.000 0.919 91 E CA -0.606 55.218 56.400 -0.960 0.000 0.781 91 E CB 1.135 30.214 29.700 -1.035 0.000 1.140 91 E HN 0.651 nan 8.360 nan 0.000 0.402 92 c N 2.950 120.886 118.600 -1.108 0.000 2.668 92 c HA 0.874 5.439 4.570 -0.008 0.000 0.355 92 c C -1.256 172.131 174.090 -1.172 0.000 1.277 92 c CA -0.553 55.066 56.329 -1.182 0.000 1.787 92 c CB 0.826 42.439 42.510 -1.495 0.000 2.233 92 c HN 0.803 nan 8.230 nan 0.000 0.495 93 L N -0.345 120.362 121.223 -0.860 0.000 2.940 93 L HA 0.510 4.845 4.340 -0.008 0.000 0.247 93 L C -2.123 174.507 176.870 -0.400 0.000 0.970 93 L CA -0.555 54.017 54.840 -0.448 0.000 1.003 93 L CB 0.257 42.082 42.059 -0.391 0.000 1.552 93 L HN 0.655 nan 8.230 nan 0.000 0.432 94 Y N 2.293 122.557 120.300 -0.060 0.000 2.361 94 Y HA 0.737 5.282 4.550 -0.007 0.000 0.332 94 Y C 1.480 177.280 175.900 -0.166 0.000 1.101 94 Y CA 0.783 58.819 58.100 -0.107 0.000 1.137 94 Y CB 1.686 40.187 38.460 0.069 0.000 1.207 94 Y HN 1.199 nan 8.280 nan 0.000 0.463 95 G N 1.873 110.550 108.800 -0.204 0.000 2.660 95 G HA2 -0.233 3.722 3.960 -0.008 0.000 0.321 95 G HA3 -0.233 3.722 3.960 -0.008 0.000 0.321 95 G C 1.224 176.039 174.900 -0.142 0.000 1.246 95 G CA 0.589 45.602 45.100 -0.145 0.000 1.000 95 G HN 1.902 nan 8.290 nan 0.000 0.550 96 G N -1.650 107.113 108.800 -0.061 0.000 2.244 96 G HA2 -0.030 3.926 3.960 -0.008 0.000 0.274 96 G HA3 -0.030 3.926 3.960 -0.008 0.000 0.274 96 G C 0.469 175.321 174.900 -0.081 0.000 1.002 96 G CA 1.843 46.902 45.100 -0.068 0.000 0.740 96 G HN 1.856 nan 8.290 nan 0.000 0.516 97 T N 1.063 115.540 114.554 -0.129 0.000 2.758 97 T HA 0.639 4.984 4.350 -0.008 0.000 0.285 97 T C 0.381 174.885 174.700 -0.326 0.000 0.981 97 T CA 0.343 62.285 62.100 -0.264 0.000 0.965 97 T CB 1.729 70.370 68.868 -0.378 0.000 0.927 97 T HN 0.762 nan 8.240 nan 0.000 0.448 98 T N 0.872 115.349 114.554 -0.128 0.000 2.906 98 T HA 0.674 5.020 4.350 -0.008 0.000 0.295 98 T C -0.267 174.529 174.700 0.160 0.000 1.075 98 T CA -1.067 61.075 62.100 0.070 0.000 1.005 98 T CB 0.843 69.750 68.868 0.064 0.000 1.136 98 T HN 0.369 nan 8.240 nan 0.000 0.498 99 L N 2.974 124.351 121.223 0.258 0.000 2.410 99 L HA 0.255 4.590 4.340 -0.008 0.000 0.273 99 L C 2.062 179.006 176.870 0.123 0.000 1.152 99 L CA -0.584 54.383 54.840 0.211 0.000 0.855 99 L CB 0.420 42.585 42.059 0.177 0.000 1.129 99 L HN 0.838 nan 8.230 nan 0.000 0.463 100 N N 1.555 120.319 118.700 0.106 0.000 2.309 100 N HA -0.165 4.570 4.740 -0.008 0.000 0.182 100 N C 1.533 177.078 175.510 0.058 0.000 1.018 100 N CA 1.446 54.539 53.050 0.071 0.000 0.876 100 N CB 0.297 38.823 38.487 0.065 0.000 0.972 100 N HN 0.763 nan 8.380 nan 0.000 0.434 101 S N -0.539 115.198 115.700 0.061 0.000 2.555 101 S HA 0.016 4.481 4.470 -0.008 0.000 0.230 101 S C 0.289 174.913 174.600 0.041 0.000 0.978 101 S CA 0.209 58.437 58.200 0.046 0.000 0.934 101 S CB -0.188 63.038 63.200 0.043 0.000 0.766 101 S HN 0.311 nan 8.310 nan 0.000 0.533 102 E N 1.760 121.989 120.200 0.048 0.000 2.103 102 E HA 0.530 4.875 4.350 -0.008 0.000 0.254 102 E C 0.024 176.646 176.600 0.037 0.000 0.940 102 E CA -0.371 56.054 56.400 0.042 0.000 0.771 102 E CB 0.921 30.651 29.700 0.049 0.000 1.153 102 E HN 0.515 nan 8.360 nan 0.000 0.428 103 K N 2.334 122.752 120.400 0.030 0.000 2.316 103 K HA 0.758 5.073 4.320 -0.008 0.000 0.234 103 K C -0.656 175.957 176.600 0.022 0.000 1.054 103 K CA -0.534 55.768 56.287 0.026 0.000 0.879 103 K CB 0.946 33.460 32.500 0.023 0.000 1.252 103 K HN 0.310 nan 8.250 nan 0.000 0.471 104 L N 0.119 121.354 121.223 0.020 0.000 2.319 104 L HA 0.588 4.923 4.340 -0.008 0.000 0.267 104 L C 1.790 178.670 176.870 0.016 0.000 1.011 104 L CA -0.884 53.967 54.840 0.018 0.000 0.818 104 L CB 2.174 44.243 42.059 0.018 0.000 1.316 104 L HN 0.923 nan 8.230 nan 0.000 0.432 105 A N 1.276 124.105 122.820 0.015 0.000 1.877 105 A HA 0.075 4.390 4.320 -0.008 0.000 0.216 105 A C 0.929 178.521 177.584 0.013 0.000 1.186 105 A CA 2.022 54.067 52.037 0.013 0.000 0.620 105 A CB -0.427 18.580 19.000 0.013 0.000 0.822 105 A HN 0.763 nan 8.150 nan 0.000 0.443 106 Q N -0.640 119.168 119.800 0.013 0.000 2.423 106 Q HA 0.610 4.946 4.340 -0.008 0.000 0.278 106 Q C -0.555 175.453 176.000 0.014 0.000 1.097 106 Q CA -0.415 55.396 55.803 0.013 0.000 0.809 106 Q CB 0.476 29.221 28.738 0.012 0.000 1.391 106 Q HN 0.465 nan 8.270 nan 0.000 0.428 107 E N 0.925 121.133 120.200 0.013 0.000 2.694 107 E HA 0.154 4.499 4.350 -0.008 0.000 0.250 107 E C -0.174 176.436 176.600 0.016 0.000 0.963 107 E CA 0.203 56.611 56.400 0.014 0.000 0.949 107 E CB 0.436 30.144 29.700 0.013 0.000 0.911 107 E HN 0.517 nan 8.360 nan 0.000 0.500 108 R N 3.514 124.024 120.500 0.017 0.000 2.267 108 R HA 0.239 4.574 4.340 -0.008 0.000 0.319 108 R C -1.498 174.816 176.300 0.023 0.000 1.067 108 R CA -0.379 55.734 56.100 0.021 0.000 0.936 108 R CB 0.575 30.890 30.300 0.024 0.000 1.006 108 R HN 0.303 nan 8.270 nan 0.000 0.452 109 V N 7.302 127.231 119.914 0.025 0.000 2.370 109 V HA 0.404 4.520 4.120 -0.008 0.000 0.283 109 V C 0.265 176.380 176.094 0.035 0.000 1.023 109 V CA -0.611 61.704 62.300 0.025 0.000 0.857 109 V CB 1.193 33.027 31.823 0.018 0.000 0.985 109 V HN 0.675 nan 8.190 nan 0.000 0.443 110 I N 3.900 124.494 120.570 0.041 0.000 2.377 110 I HA 0.591 4.756 4.170 -0.008 0.000 0.293 110 I C 0.878 177.024 176.117 0.048 0.000 0.987 110 I CA -0.343 60.992 61.300 0.058 0.000 1.185 110 I CB 1.820 39.867 38.000 0.078 0.000 1.341 110 I HN 0.690 nan 8.210 nan 0.000 0.455 111 G N 3.996 112.831 108.800 0.058 0.000 2.400 111 G HA2 0.662 4.617 3.960 -0.008 0.000 0.301 111 G HA3 0.662 4.617 3.960 -0.008 0.000 0.301 111 G C -0.824 174.104 174.900 0.047 0.000 1.154 111 G CA -0.449 44.674 45.100 0.039 0.000 0.852 111 G HN 0.755 nan 8.290 nan 0.000 0.511 112 A N 0.844 123.670 122.820 0.009 0.000 2.410 112 A HA 0.717 5.032 4.320 -0.008 0.000 0.289 112 A C 0.379 177.946 177.584 -0.029 0.000 1.200 112 A CA -0.046 51.986 52.037 -0.007 0.000 0.751 112 A CB -0.109 18.861 19.000 -0.050 0.000 1.161 112 A HN 1.412 nan 8.150 nan 0.000 0.459 113 N N 0.900 119.605 118.700 0.008 0.000 2.492 113 N HA 0.495 5.230 4.740 -0.008 0.000 0.262 113 N C -0.269 175.158 175.510 -0.138 0.000 1.202 113 N CA 0.379 53.382 53.050 -0.078 0.000 0.926 113 N CB 0.780 39.314 38.487 0.078 0.000 1.078 113 N HN 0.709 nan 8.380 nan 0.000 0.454 114 V N 0.781 120.451 119.914 -0.407 0.000 2.769 114 V HA 0.829 4.944 4.120 -0.008 0.000 0.312 114 V C -1.181 174.517 176.094 -0.661 0.000 1.061 114 V CA -0.600 61.487 62.300 -0.356 0.000 0.931 114 V CB 1.289 32.975 31.823 -0.228 0.000 1.010 114 V HN 0.953 nan 8.190 nan 0.000 0.433 115 W N 1.806 122.970 121.300 -0.226 0.000 3.274 115 W HA 0.736 5.393 4.660 -0.005 0.000 0.327 115 W C -1.204 175.102 176.519 -0.354 0.000 1.172 115 W CA -0.719 56.486 57.345 -0.234 0.000 1.217 115 W CB 1.862 31.206 29.460 -0.193 0.000 1.376 115 W HN 0.274 nan 8.180 nan 0.000 0.507 116 V N 3.233 123.094 119.914 -0.089 0.000 2.407 116 V HA 0.258 4.374 4.120 -0.008 0.000 0.291 116 V C -0.314 175.716 176.094 -0.107 0.000 1.018 116 V CA -0.913 61.268 62.300 -0.198 0.000 0.842 116 V CB 1.440 33.155 31.823 -0.181 0.000 0.996 116 V HN 0.726 nan 8.190 nan 0.000 0.426 117 D N 4.354 124.641 120.400 -0.189 0.000 2.723 117 D HA -0.196 4.440 4.640 -0.008 0.000 0.236 117 D C 1.371 177.696 176.300 0.042 0.000 1.138 117 D CA 1.771 55.768 54.000 -0.005 0.000 0.676 117 D CB -1.048 39.783 40.800 0.052 0.000 1.069 117 D HN 1.414 nan 8.370 nan 0.000 0.430 118 G N -1.204 107.606 108.800 0.015 0.000 2.212 118 G HA2 -0.320 3.635 3.960 -0.008 0.000 0.266 118 G HA3 -0.320 3.635 3.960 -0.008 0.000 0.266 118 G C 0.325 175.369 174.900 0.240 0.000 0.978 118 G CA 0.369 45.516 45.100 0.078 0.000 0.632 118 G HN 0.484 nan 8.290 nan 0.000 0.537 119 I N 1.383 122.077 120.570 0.207 0.000 2.331 119 I HA 0.308 4.473 4.170 -0.008 0.000 0.292 119 I C 0.798 177.011 176.117 0.159 0.000 0.998 119 I CA -0.784 60.631 61.300 0.191 0.000 1.267 119 I CB 1.216 39.262 38.000 0.077 0.000 1.386 119 I HN 0.312 nan 8.210 nan 0.000 0.476 120 Q N 5.640 125.460 119.800 0.033 0.000 2.332 120 Q HA 0.135 4.470 4.340 -0.008 0.000 0.263 120 Q C -0.572 175.216 176.000 -0.353 0.000 0.979 120 Q CA -0.020 55.440 55.803 -0.571 0.000 0.885 120 Q CB 0.930 29.038 28.738 -1.050 0.000 1.218 120 Q HN 0.392 nan 8.270 nan 0.000 0.405 121 K N 2.121 122.288 120.400 -0.388 0.000 2.354 121 K HA 0.244 4.559 4.320 -0.008 0.000 0.238 121 K C -0.732 175.746 176.600 -0.202 0.000 1.068 121 K CA -0.795 55.379 56.287 -0.189 0.000 0.925 121 K CB 0.607 33.071 32.500 -0.060 0.000 1.286 121 K HN 0.714 nan 8.250 nan 0.000 0.500 122 E N 1.183 121.327 120.200 -0.094 0.000 2.452 122 E HA -0.018 4.327 4.350 -0.008 0.000 0.261 122 E C -0.733 175.806 176.600 -0.103 0.000 0.987 122 E CA 0.413 56.759 56.400 -0.089 0.000 0.926 122 E CB 0.511 30.183 29.700 -0.046 0.000 0.934 122 E HN 0.249 nan 8.360 nan 0.000 0.452 123 T N 4.796 119.282 114.554 -0.114 0.000 2.901 123 T HA 0.100 4.445 4.350 -0.008 0.000 0.301 123 T C -0.185 174.482 174.700 -0.057 0.000 1.012 123 T CA -0.451 61.588 62.100 -0.102 0.000 1.135 123 T CB 0.787 69.599 68.868 -0.093 0.000 0.936 123 T HN 0.372 nan 8.240 nan 0.000 0.539 124 E N 1.911 122.086 120.200 -0.042 0.000 2.232 124 E HA 0.607 4.952 4.350 -0.008 0.000 0.265 124 E C -0.473 176.117 176.600 -0.017 0.000 1.001 124 E CA -0.685 55.701 56.400 -0.023 0.000 0.870 124 E CB 1.725 31.418 29.700 -0.011 0.000 1.175 124 E HN 0.444 nan 8.360 nan 0.000 0.407 125 L N 1.789 123.006 121.223 -0.010 0.000 2.431 125 L HA 0.581 4.917 4.340 -0.008 0.000 0.266 125 L C -0.171 176.701 176.870 0.004 0.000 0.978 125 L CA -0.817 54.022 54.840 -0.001 0.000 0.822 125 L CB 1.657 43.715 42.059 -0.001 0.000 1.310 125 L HN 0.474 nan 8.230 nan 0.000 0.409 126 I N -0.392 120.186 120.570 0.013 0.000 2.934 126 I HA 0.800 4.965 4.170 -0.008 0.000 0.306 126 I C -0.995 175.133 176.117 0.017 0.000 1.110 126 I CA -0.777 60.532 61.300 0.015 0.000 1.019 126 I CB 2.492 40.505 38.000 0.022 0.000 1.227 126 I HN 0.642 nan 8.210 nan 0.000 0.434 127 R N 1.355 121.861 120.500 0.011 0.000 2.846 127 R HA 0.856 5.192 4.340 -0.008 0.000 0.263 127 R C -1.156 175.144 176.300 0.000 0.000 1.080 127 R CA -1.109 54.997 56.100 0.011 0.000 0.961 127 R CB 1.819 32.127 30.300 0.014 0.000 1.231 127 R HN 0.756 nan 8.270 nan 0.000 0.465 128 T N -0.019 114.537 114.554 0.004 0.000 3.343 128 T HA 0.151 4.496 4.350 -0.008 0.000 0.383 128 T C -1.446 173.259 174.700 0.009 0.000 1.615 128 T CA -0.772 61.327 62.100 -0.001 0.000 1.153 128 T CB 0.730 69.581 68.868 -0.028 0.000 1.434 128 T HN 0.803 nan 8.240 nan 0.000 0.476 129 N N 2.520 121.229 118.700 0.015 0.000 2.268 129 N HA 0.227 4.963 4.740 -0.008 0.000 0.204 129 N C 0.040 175.560 175.510 0.018 0.000 1.124 129 N CA -0.445 52.615 53.050 0.017 0.000 0.838 129 N CB 0.204 38.702 38.487 0.018 0.000 0.994 129 N HN 0.413 nan 8.380 nan 0.000 0.489 130 K N 0.800 121.208 120.400 0.014 0.000 2.270 130 K HA 0.101 4.416 4.320 -0.008 0.000 0.276 130 K C 0.830 177.440 176.600 0.016 0.000 1.023 130 K CA -0.335 55.962 56.287 0.017 0.000 0.955 130 K CB 1.603 34.109 32.500 0.009 0.000 0.975 130 K HN 0.041 nan 8.250 nan 0.000 0.471 131 K N 1.827 122.241 120.400 0.023 0.000 2.062 131 K HA -0.063 4.252 4.320 -0.008 0.000 0.205 131 K C -0.176 176.437 176.600 0.023 0.000 1.051 131 K CA 1.117 57.419 56.287 0.024 0.000 0.941 131 K CB 0.289 32.806 32.500 0.028 0.000 0.719 131 K HN 0.461 nan 8.250 nan 0.000 0.440 132 N N 1.174 119.889 118.700 0.026 0.000 2.531 132 N HA 0.115 4.851 4.740 -0.008 0.000 0.268 132 N C -1.525 173.991 175.510 0.009 0.000 1.023 132 N CA -0.294 52.770 53.050 0.023 0.000 0.896 132 N CB 2.074 40.588 38.487 0.045 0.000 1.233 132 N HN -0.077 nan 8.380 nan 0.000 0.512 133 V N 2.009 121.909 119.914 -0.022 0.000 2.532 133 V HA 0.516 4.631 4.120 -0.008 0.000 0.295 133 V C 0.556 176.597 176.094 -0.089 0.000 1.041 133 V CA -0.370 61.894 62.300 -0.061 0.000 0.926 133 V CB 1.510 33.280 31.823 -0.087 0.000 0.992 133 V HN 0.766 nan 8.190 nan 0.000 0.457 134 T N 4.009 118.498 114.554 -0.109 0.000 2.899 134 T HA 0.185 4.530 4.350 -0.008 0.000 0.295 134 T C 0.924 175.506 174.700 -0.196 0.000 1.033 134 T CA -0.035 61.994 62.100 -0.120 0.000 1.084 134 T CB 1.117 69.927 68.868 -0.097 0.000 0.979 134 T HN 0.659 nan 8.240 nan 0.000 0.532 135 L N 1.066 122.163 121.223 -0.211 0.000 2.141 135 L HA 0.002 4.337 4.340 -0.008 0.000 0.209 135 L C 2.820 179.546 176.870 -0.239 0.000 1.094 135 L CA 1.713 56.367 54.840 -0.310 0.000 0.763 135 L CB -1.236 40.636 42.059 -0.311 0.000 0.908 135 L HN 0.979 nan 8.230 nan 0.000 0.437 136 Q N -0.423 119.264 119.800 -0.187 0.000 2.077 136 Q HA -0.309 4.026 4.340 -0.008 0.000 0.206 136 Q C 2.206 177.973 176.000 -0.389 0.000 0.989 136 Q CA 2.357 57.892 55.803 -0.447 0.000 0.853 136 Q CB -0.228 28.093 28.738 -0.694 0.000 0.907 136 Q HN 0.720 nan 8.270 nan 0.000 0.418 137 E N -0.063 119.913 120.200 -0.374 0.000 2.038 137 E HA -0.217 4.128 4.350 -0.008 0.000 0.195 137 E C 2.142 178.504 176.600 -0.397 0.000 1.000 137 E CA 1.379 57.434 56.400 -0.576 0.000 0.803 137 E CB -0.173 29.058 29.700 -0.782 0.000 0.750 137 E HN 0.451 nan 8.360 nan 0.000 0.448 138 L N 0.813 121.878 121.223 -0.264 0.000 2.012 138 L HA -0.212 4.123 4.340 -0.008 0.000 0.210 138 L C 2.566 179.499 176.870 0.106 0.000 1.073 138 L CA 1.529 56.334 54.840 -0.058 0.000 0.748 138 L CB -0.635 41.410 42.059 -0.024 0.000 0.891 138 L HN 0.247 nan 8.230 nan 0.000 0.431 139 D N 0.659 121.074 120.400 0.025 0.000 2.123 139 D HA -0.197 4.439 4.640 -0.008 0.000 0.196 139 D C 2.148 178.429 176.300 -0.032 0.000 0.992 139 D CA 1.442 55.514 54.000 0.121 0.000 0.833 139 D CB -0.029 40.675 40.800 -0.161 0.000 0.954 139 D HN 0.279 nan 8.370 nan 0.000 0.455 140 I N 0.053 120.596 120.570 -0.046 0.000 2.226 140 I HA -0.226 3.939 4.170 -0.008 0.000 0.245 140 I C 2.405 178.537 176.117 0.025 0.000 1.100 140 I CA 1.018 62.353 61.300 0.059 0.000 1.374 140 I CB -0.191 37.896 38.000 0.144 0.000 1.057 140 I HN -0.002 nan 8.210 nan 0.000 0.413 141 K N 0.346 120.743 120.400 -0.005 0.000 2.147 141 K HA -0.119 4.196 4.320 -0.008 0.000 0.205 141 K C 2.036 178.633 176.600 -0.006 0.000 1.049 141 K CA 1.086 57.376 56.287 0.005 0.000 0.936 141 K CB 0.052 32.541 32.500 -0.017 0.000 0.722 141 K HN 0.253 nan 8.250 nan 0.000 0.446 142 I N 1.075 121.643 120.570 -0.004 0.000 2.333 142 I HA -0.169 3.997 4.170 -0.008 0.000 0.246 142 I C 2.127 178.193 176.117 -0.085 0.000 1.106 142 I CA 1.248 62.527 61.300 -0.034 0.000 1.411 142 I CB -0.635 37.343 38.000 -0.036 0.000 1.082 142 I HN 0.156 nan 8.210 nan 0.000 0.420 143 R N 0.579 120.986 120.500 -0.155 0.000 2.148 143 R HA -0.161 4.175 4.340 -0.008 0.000 0.227 143 R C 2.159 178.381 176.300 -0.129 0.000 1.103 143 R CA 0.774 56.730 56.100 -0.240 0.000 0.983 143 R CB -0.238 29.698 30.300 -0.607 0.000 0.874 143 R HN 0.348 nan 8.270 nan 0.000 0.451 144 K N 1.404 121.759 120.400 -0.076 0.000 2.057 144 K HA -0.107 4.209 4.320 -0.008 0.000 0.206 144 K C 2.007 178.565 176.600 -0.071 0.000 1.050 144 K CA 1.148 57.392 56.287 -0.072 0.000 0.935 144 K CB 0.007 32.476 32.500 -0.051 0.000 0.715 144 K HN 0.092 nan 8.250 nan 0.000 0.439 145 I N 1.287 121.827 120.570 -0.050 0.000 2.202 145 I HA -0.288 3.878 4.170 -0.008 0.000 0.242 145 I C 2.175 178.282 176.117 -0.017 0.000 1.091 145 I CA 1.060 62.338 61.300 -0.036 0.000 1.368 145 I CB -0.217 37.773 38.000 -0.016 0.000 1.058 145 I HN 0.178 nan 8.210 nan 0.000 0.410 146 L N -0.167 121.056 121.223 0.000 0.000 2.191 146 L HA -0.189 4.147 4.340 -0.008 0.000 0.212 146 L C 2.674 179.538 176.870 -0.009 0.000 1.103 146 L CA 1.133 56.015 54.840 0.069 0.000 0.769 146 L CB -0.589 41.433 42.059 -0.062 0.000 0.908 146 L HN 0.267 nan 8.230 nan 0.000 0.438 147 S N -0.404 115.253 115.700 -0.073 0.000 2.387 147 S HA -0.135 4.330 4.470 -0.008 0.000 0.226 147 S C 1.510 176.081 174.600 -0.049 0.000 1.026 147 S CA 1.286 59.441 58.200 -0.074 0.000 0.972 147 S CB 0.001 63.156 63.200 -0.075 0.000 0.814 147 S HN 0.411 nan 8.310 nan 0.000 0.477 148 D N 0.461 120.833 120.400 -0.046 0.000 2.277 148 D HA 0.119 4.754 4.640 -0.008 0.000 0.209 148 D C 1.879 178.125 176.300 -0.089 0.000 0.970 148 D CA 0.660 54.648 54.000 -0.019 0.000 0.874 148 D CB -0.153 40.641 40.800 -0.010 0.000 0.982 148 D HN 0.360 nan 8.370 nan 0.000 0.504 149 K N -0.567 119.712 120.400 -0.201 0.000 2.137 149 K HA 0.008 4.324 4.320 -0.008 0.000 0.202 149 K C 1.023 177.244 176.600 -0.632 0.000 1.052 149 K CA 0.639 56.653 56.287 -0.455 0.000 0.961 149 K CB 0.246 32.354 32.500 -0.654 0.000 0.741 149 K HN 0.128 nan 8.250 nan 0.000 0.452 150 Y N 0.226 120.500 120.300 -0.042 0.000 2.481 150 Y HA 0.229 4.774 4.550 -0.007 0.000 0.247 150 Y C -0.350 175.531 175.900 -0.032 0.000 1.151 150 Y CA -0.423 57.655 58.100 -0.037 0.000 1.238 150 Y CB 0.612 39.035 38.460 -0.061 0.000 1.179 150 Y HN -0.146 nan 8.280 nan 0.000 0.524 151 K N 0.940 121.344 120.400 0.006 0.000 3.148 151 K HA -0.241 4.074 4.320 -0.008 0.000 0.267 151 K C 0.862 177.432 176.600 -0.049 0.000 0.996 151 K CA 0.832 57.059 56.287 -0.100 0.000 0.737 151 K CB -2.096 30.466 32.500 0.104 0.000 1.308 151 K HN 0.654 nan 8.250 nan 0.000 0.470 152 I N -3.884 116.628 120.570 -0.097 0.000 2.423 152 I HA -0.266 3.899 4.170 -0.008 0.000 0.254 152 I C 1.452 177.492 176.117 -0.128 0.000 1.151 152 I CA 1.236 62.447 61.300 -0.148 0.000 1.421 152 I CB -0.302 37.433 38.000 -0.442 0.000 1.079 152 I HN 0.237 nan 8.210 nan 0.000 0.431 153 Y N -0.442 119.951 120.300 0.155 0.000 2.532 153 Y HA 0.264 4.809 4.550 -0.008 0.000 0.283 153 Y C -0.176 175.877 175.900 0.255 0.000 1.181 153 Y CA -0.793 57.452 58.100 0.241 0.000 1.256 153 Y CB 0.217 38.850 38.460 0.289 0.000 1.112 153 Y HN 0.046 nan 8.280 nan 0.000 0.521 154 Y N 0.961 121.413 120.300 0.254 0.000 2.335 154 Y HA 0.204 4.750 4.550 -0.008 0.000 0.339 154 Y C 1.306 177.271 175.900 0.109 0.000 0.987 154 Y CA -1.967 56.214 58.100 0.135 0.000 1.140 154 Y CB 1.185 39.690 38.460 0.076 0.000 1.173 154 Y HN 0.007 nan 8.280 nan 0.000 0.486 155 K N 1.477 122.024 120.400 0.244 0.000 2.113 155 K HA -0.209 4.106 4.320 -0.008 0.000 0.208 155 K C 1.007 177.666 176.600 0.098 0.000 1.047 155 K CA 2.088 58.454 56.287 0.132 0.000 0.928 155 K CB 0.097 32.649 32.500 0.086 0.000 0.716 155 K HN 0.798 nan 8.250 nan 0.000 0.446 156 D N 0.196 120.655 120.400 0.097 0.000 2.349 156 D HA -0.068 4.568 4.640 -0.008 0.000 0.224 156 D C 0.384 176.741 176.300 0.095 0.000 1.029 156 D CA 0.069 54.109 54.000 0.068 0.000 0.879 156 D CB -0.139 40.677 40.800 0.028 0.000 0.906 156 D HN 0.132 nan 8.370 nan 0.000 0.528 157 S N 0.106 115.893 115.700 0.145 0.000 2.614 157 S HA 0.101 4.566 4.470 -0.008 0.000 0.265 157 S C 1.176 175.840 174.600 0.107 0.000 1.303 157 S CA -0.384 57.904 58.200 0.146 0.000 1.000 157 S CB 1.515 64.830 63.200 0.191 0.000 0.935 157 S HN 0.316 nan 8.310 nan 0.000 0.551 158 E N 0.527 120.788 120.200 0.102 0.000 2.285 158 E HA 0.004 4.349 4.350 -0.008 0.000 0.194 158 E C 0.157 176.813 176.600 0.092 0.000 0.997 158 E CA 0.160 56.611 56.400 0.085 0.000 0.845 158 E CB -0.236 29.511 29.700 0.079 0.000 0.782 158 E HN 0.561 nan 8.360 nan 0.000 0.491 159 I N 3.154 123.793 120.570 0.114 0.000 2.533 159 I HA -0.057 4.108 4.170 -0.008 0.000 0.284 159 I C 0.998 177.207 176.117 0.152 0.000 1.109 159 I CA 0.333 61.716 61.300 0.139 0.000 1.412 159 I CB 0.888 38.975 38.000 0.146 0.000 1.396 159 I HN 0.203 nan 8.210 nan 0.000 0.543 160 S N 5.188 120.984 115.700 0.161 0.000 2.604 160 S HA 0.309 4.774 4.470 -0.008 0.000 0.235 160 S C 0.447 175.165 174.600 0.196 0.000 1.043 160 S CA -0.343 57.887 58.200 0.050 0.000 0.997 160 S CB 0.713 63.927 63.200 0.023 0.000 0.956 160 S HN 0.647 nan 8.310 nan 0.000 0.535 161 K N -0.265 120.398 120.400 0.438 0.000 2.532 161 K HA 0.699 5.014 4.320 -0.008 0.000 0.265 161 K C -1.095 175.757 176.600 0.421 0.000 0.948 161 K CA -0.593 55.997 56.287 0.505 0.000 0.842 161 K CB 2.207 34.889 32.500 0.304 0.000 1.392 161 K HN 0.248 nan 8.250 nan 0.000 0.436 162 G N 0.945 109.903 108.800 0.263 0.000 2.655 162 G HA2 0.515 4.471 3.960 -0.008 0.000 0.296 162 G HA3 0.515 4.471 3.960 -0.008 0.000 0.296 162 G C -2.488 172.449 174.900 0.061 0.000 1.485 162 G CA -0.613 44.546 45.100 0.098 0.000 0.869 162 G HN 0.335 nan 8.290 nan 0.000 0.540 163 L N 1.408 122.672 121.223 0.068 0.000 2.410 163 L HA 0.803 5.139 4.340 -0.008 0.000 0.270 163 L C -0.914 175.968 176.870 0.019 0.000 0.983 163 L CA -0.802 54.080 54.840 0.068 0.000 0.822 163 L CB 1.723 43.843 42.059 0.103 0.000 1.285 163 L HN 0.506 nan 8.230 nan 0.000 0.409 164 I N 3.962 124.560 120.570 0.046 0.000 2.378 164 I HA 0.470 4.635 4.170 -0.008 0.000 0.291 164 I C -0.533 175.585 176.117 0.000 0.000 0.992 164 I CA -0.465 60.822 61.300 -0.023 0.000 1.154 164 I CB 1.825 39.840 38.000 0.024 0.000 1.315 164 I HN 0.635 nan 8.210 nan 0.000 0.448 165 E N 6.366 126.475 120.200 -0.151 0.000 2.224 165 E HA 0.454 4.800 4.350 -0.008 0.000 0.265 165 E C -1.739 174.731 176.600 -0.217 0.000 0.878 165 E CA -0.625 55.733 56.400 -0.069 0.000 0.759 165 E CB 1.403 31.086 29.700 -0.030 0.000 1.164 165 E HN 0.325 nan 8.360 nan 0.000 0.414 166 F N 3.087 123.070 119.950 0.055 0.000 2.385 166 F HA 0.335 4.856 4.527 -0.009 0.000 0.360 166 F C 0.035 175.829 175.800 -0.010 0.000 1.122 166 F CA -0.747 57.282 58.000 0.047 0.000 1.090 166 F CB 1.110 40.200 39.000 0.150 0.000 1.150 166 F HN 0.244 nan 8.300 nan 0.000 0.472 167 D N 4.301 124.679 120.400 -0.037 0.000 2.217 167 D HA 0.353 4.988 4.640 -0.008 0.000 0.243 167 D C 0.233 176.515 176.300 -0.030 0.000 1.054 167 D CA -0.310 53.610 54.000 -0.133 0.000 0.838 167 D CB 1.770 42.297 40.800 -0.455 0.000 1.162 167 D HN 0.202 nan 8.370 nan 0.000 0.472 168 M N 0.928 120.544 119.600 0.028 0.000 2.245 168 M HA 0.198 4.674 4.480 -0.008 0.000 0.292 168 M C 1.439 177.771 176.300 0.054 0.000 1.176 168 M CA -0.268 55.074 55.300 0.070 0.000 1.035 168 M CB 0.387 33.038 32.600 0.087 0.000 1.440 168 M HN 0.179 nan 8.290 nan 0.000 0.494 169 K N -0.035 120.404 120.400 0.065 0.000 2.486 169 K HA 0.011 4.326 4.320 -0.008 0.000 0.194 169 K C 0.461 177.089 176.600 0.047 0.000 1.033 169 K CA 0.499 56.825 56.287 0.064 0.000 1.004 169 K CB -0.141 32.396 32.500 0.061 0.000 0.798 169 K HN 0.827 nan 8.250 nan 0.000 0.495 170 T N -0.984 113.592 114.554 0.037 0.000 2.950 170 T HA 0.285 4.630 4.350 -0.008 0.000 0.288 170 T C -2.687 172.015 174.700 0.004 0.000 1.035 170 T CA -2.251 59.861 62.100 0.021 0.000 1.028 170 T CB 1.720 70.601 68.868 0.020 0.000 1.109 170 T HN -0.187 nan 8.240 nan 0.000 0.514 171 P HA 0.280 nan 4.420 nan 0.000 0.244 171 P C -0.621 176.642 177.300 -0.061 0.000 1.723 171 P CA -0.039 63.046 63.100 -0.026 0.000 1.110 171 P CB -0.349 31.339 31.700 -0.020 0.000 1.972 172 R N 2.938 123.386 120.500 -0.087 0.000 2.522 172 R HA 0.424 4.759 4.340 -0.008 0.000 0.283 172 R C -1.486 174.660 176.300 -0.257 0.000 1.074 172 R CA -0.503 55.485 56.100 -0.186 0.000 0.925 172 R CB 1.013 31.227 30.300 -0.142 0.000 1.205 172 R HN 0.192 nan 8.270 nan 0.000 0.436 173 D N 1.688 121.846 120.400 -0.404 0.000 2.552 173 D HA 0.392 5.027 4.640 -0.008 0.000 0.239 173 D C -1.159 174.788 176.300 -0.588 0.000 1.139 173 D CA -0.407 53.395 54.000 -0.330 0.000 0.914 173 D CB 0.978 41.693 40.800 -0.142 0.000 1.461 173 D HN 0.379 nan 8.370 nan 0.000 0.462 174 Y N -0.616 119.709 120.300 0.042 0.000 2.492 174 Y HA 0.579 5.126 4.550 -0.005 0.000 0.346 174 Y C 0.135 176.071 175.900 0.061 0.000 0.997 174 Y CA -0.790 57.298 58.100 -0.020 0.000 1.025 174 Y CB 2.642 41.057 38.460 -0.075 0.000 1.263 174 Y HN 0.651 nan 8.280 nan 0.000 0.454 175 S N 1.339 117.047 115.700 0.012 0.000 2.588 175 S HA 0.861 5.326 4.470 -0.008 0.000 0.275 175 S C -1.614 172.849 174.600 -0.229 0.000 1.130 175 S CA -0.836 57.382 58.200 0.030 0.000 0.855 175 S CB 1.755 64.972 63.200 0.029 0.000 1.116 175 S HN 0.408 nan 8.310 nan 0.000 0.472 176 F N 0.793 120.845 119.950 0.170 0.000 2.556 176 F HA 0.432 4.955 4.527 -0.006 0.000 0.314 176 F C -0.305 175.533 175.800 0.064 0.000 1.106 176 F CA -0.670 57.398 58.000 0.114 0.000 0.911 176 F CB 1.952 41.036 39.000 0.139 0.000 1.190 176 F HN 0.679 nan 8.300 nan 0.000 0.448 177 D N 4.198 124.749 120.400 0.252 0.000 2.380 177 D HA 0.151 4.786 4.640 -0.008 0.000 0.230 177 D C 1.227 177.600 176.300 0.122 0.000 1.154 177 D CA -0.228 53.874 54.000 0.170 0.000 0.859 177 D CB 0.938 41.861 40.800 0.205 0.000 1.045 177 D HN 0.672 nan 8.370 nan 0.000 0.495 178 I N 1.209 121.765 120.570 -0.024 0.000 2.800 178 I HA -0.187 3.979 4.170 -0.008 0.000 0.266 178 I C 0.355 176.375 176.117 -0.162 0.000 1.249 178 I CA 1.021 62.214 61.300 -0.178 0.000 1.458 178 I CB -0.400 37.307 38.000 -0.489 0.000 1.093 178 I HN 0.286 nan 8.210 nan 0.000 0.466 179 Y N 0.288 120.708 120.300 0.201 0.000 2.531 179 Y HA 0.244 4.789 4.550 -0.008 0.000 0.249 179 Y C 0.366 176.318 175.900 0.086 0.000 1.168 179 Y CA -0.735 57.485 58.100 0.201 0.000 1.226 179 Y CB 0.419 38.996 38.460 0.197 0.000 1.177 179 Y HN 0.122 nan 8.280 nan 0.000 0.527 180 D N 1.723 122.188 120.400 0.108 0.000 2.631 180 D HA 0.207 4.843 4.640 -0.008 0.000 0.227 180 D C -0.641 175.598 176.300 -0.102 0.000 1.146 180 D CA 0.108 53.988 54.000 -0.199 0.000 1.009 180 D CB -0.273 40.396 40.800 -0.219 0.000 1.057 180 D HN 0.178 nan 8.370 nan 0.000 0.509 181 L N 2.394 123.584 121.223 -0.055 0.000 2.326 181 L HA 0.300 4.635 4.340 -0.008 0.000 0.278 181 L C 1.826 178.631 176.870 -0.107 0.000 1.092 181 L CA -0.789 54.017 54.840 -0.057 0.000 0.810 181 L CB 1.277 43.322 42.059 -0.023 0.000 1.153 181 L HN 0.098 nan 8.230 nan 0.000 0.439 182 K N 1.809 122.131 120.400 -0.130 0.000 2.160 182 K HA -0.088 4.227 4.320 -0.008 0.000 0.206 182 K C 0.819 177.336 176.600 -0.140 0.000 1.047 182 K CA 1.295 57.497 56.287 -0.141 0.000 0.930 182 K CB 0.091 32.486 32.500 -0.175 0.000 0.720 182 K HN 0.940 nan 8.250 nan 0.000 0.450 183 G N -0.144 108.564 108.800 -0.153 0.000 2.664 183 G HA2 0.082 4.037 3.960 -0.008 0.000 0.303 183 G HA3 0.082 4.037 3.960 -0.008 0.000 0.303 183 G C -0.568 174.260 174.900 -0.120 0.000 1.243 183 G CA -0.247 44.769 45.100 -0.142 0.000 0.826 183 G HN 0.139 nan 8.290 nan 0.000 0.498 184 E N -0.972 119.164 120.200 -0.106 0.000 2.489 184 E HA 0.203 4.548 4.350 -0.008 0.000 0.204 184 E C -0.129 176.422 176.600 -0.081 0.000 1.006 184 E CA -0.233 56.125 56.400 -0.070 0.000 0.936 184 E CB 0.308 29.990 29.700 -0.030 0.000 1.002 184 E HN 0.172 nan 8.360 nan 0.000 0.488 185 N N 1.365 119.987 118.700 -0.131 0.000 2.361 185 N HA 0.057 4.793 4.740 -0.008 0.000 0.302 185 N C -0.355 175.006 175.510 -0.250 0.000 1.074 185 N CA -0.417 52.583 53.050 -0.082 0.000 0.850 185 N CB 1.802 40.383 38.487 0.157 0.000 1.228 185 N HN -0.037 nan 8.380 nan 0.000 0.491 186 D N 0.504 120.778 120.400 -0.209 0.000 2.172 186 D HA -0.235 4.401 4.640 -0.008 0.000 0.196 186 D C 1.659 177.555 176.300 -0.673 0.000 0.999 186 D CA 1.639 55.411 54.000 -0.380 0.000 0.856 186 D CB -0.297 40.327 40.800 -0.293 0.000 0.934 186 D HN 0.738 nan 8.370 nan 0.000 0.453 187 Y N 0.612 120.364 120.300 -0.912 0.000 2.403 187 Y HA -0.047 4.498 4.550 -0.007 0.000 0.291 187 Y C 1.559 177.355 175.900 -0.172 0.000 1.143 187 Y CA 0.971 58.653 58.100 -0.695 0.000 1.257 187 Y CB -0.466 37.753 38.460 -0.401 0.000 0.984 187 Y HN -0.003 nan 8.280 nan 0.000 0.550 188 E N 0.721 120.488 120.200 -0.722 0.000 2.132 188 E HA 0.078 4.423 4.350 -0.008 0.000 0.193 188 E C 2.110 178.501 176.600 -0.347 0.000 0.951 188 E CA 0.670 56.751 56.400 -0.533 0.000 0.843 188 E CB -0.161 29.165 29.700 -0.624 0.000 0.807 188 E HN 0.401 nan 8.360 nan 0.000 0.467 189 I N 2.298 122.677 120.570 -0.318 0.000 2.118 189 I HA -0.290 3.875 4.170 -0.008 0.000 0.241 189 I C 1.299 177.278 176.117 -0.229 0.000 1.070 189 I CA 1.332 62.495 61.300 -0.229 0.000 1.327 189 I CB -0.252 37.635 38.000 -0.189 0.000 1.034 189 I HN 0.078 nan 8.210 nan 0.000 0.405 190 D N 0.682 120.984 120.400 -0.163 0.000 2.378 190 D HA -0.087 4.548 4.640 -0.008 0.000 0.227 190 D C 1.851 177.916 176.300 -0.392 0.000 1.012 190 D CA 0.569 54.548 54.000 -0.034 0.000 0.905 190 D CB -0.174 40.856 40.800 0.384 0.000 0.895 190 D HN 0.350 nan 8.370 nan 0.000 0.532 191 K N 0.691 120.700 120.400 -0.651 0.000 2.360 191 K HA -0.066 4.250 4.320 -0.008 0.000 0.201 191 K C 2.084 178.393 176.600 -0.484 0.000 1.046 191 K CA 0.430 56.197 56.287 -0.867 0.000 0.945 191 K CB -0.159 32.024 32.500 -0.529 0.000 0.750 191 K HN 0.371 nan 8.250 nan 0.000 0.464 192 I N -2.431 117.872 120.570 -0.445 0.000 2.850 192 I HA -0.230 3.935 4.170 -0.008 0.000 0.266 192 I C 0.869 176.796 176.117 -0.317 0.000 1.257 192 I CA 1.382 62.458 61.300 -0.373 0.000 1.465 192 I CB -0.412 37.342 38.000 -0.410 0.000 1.091 192 I HN 0.075 nan 8.210 nan 0.000 0.467 193 Y N 1.757 122.035 120.300 -0.037 0.000 2.467 193 Y HA 0.144 4.689 4.550 -0.008 0.000 0.250 193 Y C 2.289 178.214 175.900 0.042 0.000 1.155 193 Y CA -0.059 58.059 58.100 0.030 0.000 1.249 193 Y CB -0.060 38.430 38.460 0.051 0.000 1.146 193 Y HN 0.273 nan 8.280 nan 0.000 0.524 194 E N 0.820 121.073 120.200 0.087 0.000 2.267 194 E HA -0.243 4.102 4.350 -0.008 0.000 0.197 194 E C 0.828 177.555 176.600 0.211 0.000 0.998 194 E CA 1.590 58.091 56.400 0.168 0.000 0.830 194 E CB -0.437 29.323 29.700 0.100 0.000 0.751 194 E HN 0.546 nan 8.360 nan 0.000 0.491 195 D N 0.858 121.354 120.400 0.161 0.000 2.350 195 D HA -0.196 4.439 4.640 -0.008 0.000 0.216 195 D C 0.411 176.835 176.300 0.206 0.000 0.968 195 D CA 0.804 54.904 54.000 0.166 0.000 0.894 195 D CB -0.486 40.379 40.800 0.109 0.000 0.909 195 D HN 0.239 nan 8.370 nan 0.000 0.520 196 N N -0.816 118.018 118.700 0.223 0.000 2.725 196 N HA -0.260 4.475 4.740 -0.008 0.000 0.249 196 N C -0.858 174.737 175.510 0.141 0.000 1.103 196 N CA 0.839 54.018 53.050 0.215 0.000 0.707 196 N CB -1.130 37.573 38.487 0.361 0.000 1.043 196 N HN 0.247 nan 8.380 nan 0.000 0.553 197 K N 0.392 120.846 120.400 0.090 0.000 2.504 197 K HA 0.066 4.381 4.320 -0.008 0.000 0.278 197 K C -0.631 175.942 176.600 -0.046 0.000 1.025 197 K CA 0.844 57.131 56.287 0.000 0.000 1.093 197 K CB 0.132 32.584 32.500 -0.081 0.000 0.873 197 K HN 0.231 nan 8.250 nan 0.000 0.483 198 T N 5.033 119.565 114.554 -0.036 0.000 2.893 198 T HA 0.594 4.940 4.350 -0.008 0.000 0.291 198 T C -0.704 173.955 174.700 -0.068 0.000 1.028 198 T CA -0.856 61.221 62.100 -0.039 0.000 0.995 198 T CB 0.809 69.703 68.868 0.044 0.000 1.051 198 T HN 0.397 nan 8.240 nan 0.000 0.470 199 L N 1.511 122.689 121.223 -0.075 0.000 2.401 199 L HA 0.560 4.896 4.340 -0.008 0.000 0.266 199 L C 0.012 176.878 176.870 -0.007 0.000 0.991 199 L CA -1.186 53.625 54.840 -0.048 0.000 0.818 199 L CB 2.181 44.188 42.059 -0.086 0.000 1.321 199 L HN 0.504 nan 8.230 nan 0.000 0.413 200 K N 1.204 121.616 120.400 0.019 0.000 2.382 200 K HA 0.103 4.418 4.320 -0.008 0.000 0.286 200 K C 0.804 177.420 176.600 0.027 0.000 1.062 200 K CA -0.056 56.246 56.287 0.026 0.000 1.000 200 K CB 0.874 33.394 32.500 0.033 0.000 0.954 200 K HN 0.701 nan 8.250 nan 0.000 0.470 201 S N 3.678 119.390 115.700 0.020 0.000 2.381 201 S HA -0.187 4.278 4.470 -0.008 0.000 0.230 201 S C 0.818 175.439 174.600 0.036 0.000 1.052 201 S CA 1.701 59.915 58.200 0.023 0.000 1.068 201 S CB -0.156 63.053 63.200 0.016 0.000 0.918 201 S HN 0.728 nan 8.310 nan 0.000 0.448 202 D N 0.769 121.189 120.400 0.034 0.000 2.371 202 D HA -0.014 4.621 4.640 -0.008 0.000 0.221 202 D C 0.563 176.890 176.300 0.045 0.000 0.986 202 D CA 0.603 54.625 54.000 0.038 0.000 0.899 202 D CB -0.219 40.600 40.800 0.032 0.000 0.902 202 D HN 0.333 nan 8.370 nan 0.000 0.530 203 D N -0.020 120.410 120.400 0.049 0.000 2.349 203 D HA 0.122 4.758 4.640 -0.008 0.000 0.214 203 D C 0.775 177.118 176.300 0.073 0.000 1.063 203 D CA -0.057 53.977 54.000 0.057 0.000 0.847 203 D CB 0.846 41.680 40.800 0.057 0.000 0.933 203 D HN 0.253 nan 8.370 nan 0.000 0.513 204 I N 0.568 121.184 120.570 0.077 0.000 2.474 204 I HA 0.023 4.188 4.170 -0.008 0.000 0.287 204 I C 1.560 177.736 176.117 0.098 0.000 1.048 204 I CA -0.087 61.270 61.300 0.096 0.000 1.383 204 I CB 1.761 39.824 38.000 0.105 0.000 1.412 204 I HN -0.175 nan 8.210 nan 0.000 0.531 205 S N 5.204 120.965 115.700 0.102 0.000 2.357 205 S HA 0.073 4.538 4.470 -0.008 0.000 0.209 205 S C 0.297 175.034 174.600 0.228 0.000 1.023 205 S CA 0.464 58.761 58.200 0.162 0.000 0.933 205 S CB 0.154 63.484 63.200 0.216 0.000 0.897 205 S HN 0.829 nan 8.310 nan 0.000 0.529 206 H N -1.440 117.673 119.070 0.071 0.000 2.902 206 H HA 0.529 5.080 4.556 -0.009 0.000 0.297 206 H C -1.632 173.717 175.328 0.035 0.000 1.406 206 H CA -0.987 55.090 56.048 0.049 0.000 1.134 206 H CB 0.264 30.047 29.762 0.034 0.000 1.833 206 H HN 0.332 nan 8.280 nan 0.000 0.527 207 I N 1.183 121.776 120.570 0.039 0.000 2.545 207 I HA 0.223 4.388 4.170 -0.008 0.000 0.292 207 I C -0.920 175.191 176.117 -0.009 0.000 1.040 207 I CA -0.656 60.560 61.300 -0.140 0.000 1.068 207 I CB 2.079 39.926 38.000 -0.256 0.000 1.251 207 I HN 0.385 nan 8.210 nan 0.000 0.424 208 D N 5.537 125.903 120.400 -0.056 0.000 2.278 208 D HA 0.461 5.096 4.640 -0.008 0.000 0.245 208 D C -0.895 175.400 176.300 -0.009 0.000 1.052 208 D CA -0.170 53.870 54.000 0.067 0.000 0.834 208 D CB 2.928 43.789 40.800 0.101 0.000 1.194 208 D HN 0.022 nan 8.370 nan 0.000 0.481 209 V N 3.560 123.508 119.914 0.057 0.000 2.443 209 V HA 0.325 4.440 4.120 -0.008 0.000 0.293 209 V C -0.238 175.884 176.094 0.046 0.000 1.021 209 V CA -0.819 61.472 62.300 -0.015 0.000 0.848 209 V CB 1.654 33.421 31.823 -0.093 0.000 0.998 209 V HN 0.397 nan 8.190 nan 0.000 0.424 210 N N 5.804 124.483 118.700 -0.034 0.000 2.442 210 N HA 0.622 5.358 4.740 -0.008 0.000 0.274 210 N C -1.210 174.094 175.510 -0.344 0.000 1.002 210 N CA -0.372 52.585 53.050 -0.155 0.000 0.910 210 N CB 2.585 41.021 38.487 -0.085 0.000 1.244 210 N HN 0.478 nan 8.380 nan 0.000 0.492 211 L N 2.180 123.077 121.223 -0.543 0.000 2.333 211 L HA 0.615 4.950 4.340 -0.008 0.000 0.269 211 L C -1.069 175.362 176.870 -0.731 0.000 1.010 211 L CA -0.891 53.674 54.840 -0.458 0.000 0.818 211 L CB 1.134 42.992 42.059 -0.335 0.000 1.306 211 L HN 0.395 nan 8.230 nan 0.000 0.430 212 Y N -1.011 119.300 120.300 0.018 0.000 2.581 212 Y HA 0.602 5.147 4.550 -0.008 0.000 0.345 212 Y C 0.445 176.372 175.900 0.045 0.000 1.036 212 Y CA -0.798 57.319 58.100 0.029 0.000 1.042 212 Y CB 2.279 40.757 38.460 0.030 0.000 1.289 212 Y HN 0.666 nan 8.280 nan 0.000 0.471 213 T N -1.573 113.097 114.554 0.192 0.000 2.619 213 T HA 0.806 5.151 4.350 -0.008 0.000 0.244 213 T C -0.610 174.153 174.700 0.106 0.000 0.893 213 T CA -0.487 61.687 62.100 0.123 0.000 1.093 213 T CB 2.344 71.264 68.868 0.086 0.000 1.567 213 T HN 0.875 nan 8.240 nan 0.000 0.549 214 K N 0.000 120.443 120.400 0.071 0.000 2.780 214 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 214 K CA 0.000 56.317 56.287 0.050 0.000 0.838 214 K CB 0.000 32.528 32.500 0.046 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543