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 2g33_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDIDPYKEFG ATVELLSFLP SDFFPSVRDL LDTAAALYRD ALESPEHASP DATA SEQUENCE HHTALRQAIL AWGDLMTLAT WVGTNLEDPA SRDLVVSYVN TNVGLKFRQL DATA SEQUENCE LWFHISALTF GRETVLEYLV SFGVWIRTPP AYRPPNAPIL STLPET 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 D N 4.065 124.480 120.400 0.025 0.000 2.402 2 D HA 0.377 5.017 4.640 -0.000 0.000 0.268 2 D C -1.090 175.227 176.300 0.029 0.000 1.294 2 D CA 0.606 54.623 54.000 0.028 0.000 0.945 2 D CB 0.030 40.845 40.800 0.025 0.000 1.112 2 D HN 0.603 nan 8.370 nan 0.000 0.517 3 I N 0.573 121.164 120.570 0.035 0.000 2.842 3 I HA 0.419 4.589 4.170 -0.000 0.000 0.297 3 I C -1.495 174.653 176.117 0.052 0.000 1.380 3 I CA -0.904 60.418 61.300 0.038 0.000 1.018 3 I CB 2.219 40.237 38.000 0.030 0.000 1.311 3 I HN -0.061 nan 8.210 nan 0.000 0.439 4 D N 5.320 125.759 120.400 0.065 0.000 2.185 4 D HA 0.522 5.162 4.640 -0.000 0.000 0.247 4 D C -2.158 174.201 176.300 0.098 0.000 1.027 4 D CA -1.536 52.529 54.000 0.108 0.000 0.861 4 D CB 2.846 43.721 40.800 0.126 0.000 1.202 4 D HN 0.486 nan 8.370 nan 0.000 0.453 5 P HA 0.187 nan 4.420 nan 0.000 0.253 5 P C -0.372 176.700 177.300 -0.380 0.000 1.459 5 P CA 0.356 63.359 63.100 -0.161 0.000 0.908 5 P CB -0.012 31.491 31.700 -0.328 0.000 1.470 6 Y N -1.805 118.517 120.300 0.038 0.000 2.460 6 Y HA 0.252 4.802 4.550 -0.000 0.000 0.276 6 Y C 2.021 178.024 175.900 0.172 0.000 1.119 6 Y CA -0.319 57.817 58.100 0.061 0.000 1.181 6 Y CB 0.055 38.396 38.460 -0.197 0.000 1.304 6 Y HN -0.274 nan 8.280 nan 0.000 0.536 7 K N 1.551 122.090 120.400 0.232 0.000 2.366 7 K HA -0.272 4.048 4.320 -0.000 0.000 0.202 7 K C 1.674 178.337 176.600 0.106 0.000 1.045 7 K CA 1.703 58.071 56.287 0.136 0.000 0.934 7 K CB 0.039 32.586 32.500 0.080 0.000 0.746 7 K HN 0.398 nan 8.250 nan 0.000 0.470 8 E N -0.697 119.579 120.200 0.126 0.000 2.347 8 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 8 E C -0.279 176.101 176.600 -0.365 0.000 1.008 8 E CA 0.599 56.917 56.400 -0.138 0.000 0.852 8 E CB 0.238 29.793 29.700 -0.241 0.000 0.783 8 E HN 0.208 nan 8.360 nan 0.000 0.505 9 F N -0.544 119.441 119.950 0.058 0.000 2.879 9 F HA 0.387 4.914 4.527 -0.000 0.000 0.354 9 F C 1.050 176.920 175.800 0.116 0.000 1.291 9 F CA -0.172 57.891 58.000 0.105 0.000 1.238 9 F CB 0.966 40.098 39.000 0.220 0.000 1.005 9 F HN -0.000 nan 8.300 nan 0.000 0.508 10 G N 0.758 109.672 108.800 0.189 0.000 2.256 10 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.279 10 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.279 10 G C 0.335 175.312 174.900 0.129 0.000 0.998 10 G CA 0.564 45.742 45.100 0.131 0.000 0.720 10 G HN 0.839 nan 8.290 nan 0.000 0.521 11 A N -1.801 121.123 122.820 0.173 0.000 2.386 11 A HA 0.971 5.291 4.320 -0.000 0.000 0.308 11 A C 0.017 177.607 177.584 0.011 0.000 1.128 11 A CA 0.554 52.632 52.037 0.068 0.000 0.789 11 A CB 1.947 20.989 19.000 0.070 0.000 1.325 11 A HN 1.253 nan 8.150 nan 0.000 0.437 12 T N -1.263 113.183 114.554 -0.180 0.000 2.901 12 T HA 0.408 4.758 4.350 -0.000 0.000 0.293 12 T C 0.741 175.101 174.700 -0.566 0.000 1.084 12 T CA 0.272 62.225 62.100 -0.244 0.000 1.008 12 T CB 1.445 70.250 68.868 -0.105 0.000 1.170 12 T HN 1.392 nan 8.240 nan 0.000 0.509 13 V N 2.431 122.047 119.914 -0.497 0.000 2.283 13 V HA 0.014 4.133 4.120 -0.000 0.000 0.243 13 V C 2.111 178.049 176.094 -0.260 0.000 1.039 13 V CA 2.472 64.466 62.300 -0.510 0.000 1.016 13 V CB -0.770 30.919 31.823 -0.224 0.000 0.650 13 V HN 1.022 nan 8.190 nan 0.000 0.449 14 E N 0.048 120.172 120.200 -0.127 0.000 2.339 14 E HA -0.262 4.088 4.350 -0.000 0.000 0.201 14 E C 1.861 178.483 176.600 0.036 0.000 1.015 14 E CA 1.545 57.936 56.400 -0.016 0.000 0.841 14 E CB -0.322 29.385 29.700 0.012 0.000 0.754 14 E HN 0.670 nan 8.360 nan 0.000 0.508 15 L N 0.345 121.495 121.223 -0.121 0.000 2.599 15 L HA 0.052 4.392 4.340 -0.000 0.000 0.230 15 L C 1.006 177.634 176.870 -0.403 0.000 1.141 15 L CA 0.362 55.030 54.840 -0.287 0.000 0.877 15 L CB 0.336 42.161 42.059 -0.391 0.000 1.009 15 L HN 0.106 nan 8.230 nan 0.000 0.447 16 L N -2.343 118.814 121.223 -0.111 0.000 2.966 16 L HA 0.192 4.532 4.340 -0.000 0.000 0.262 16 L C 2.052 179.043 176.870 0.202 0.000 1.165 16 L CA 0.165 55.003 54.840 -0.003 0.000 0.978 16 L CB 0.269 42.240 42.059 -0.148 0.000 1.337 16 L HN 0.042 nan 8.230 nan 0.000 0.563 17 S N 0.309 116.145 115.700 0.227 0.000 2.465 17 S HA -0.128 4.342 4.470 -0.000 0.000 0.241 17 S C 1.759 176.522 174.600 0.271 0.000 1.000 17 S CA 1.117 59.431 58.200 0.190 0.000 0.964 17 S CB -0.261 63.025 63.200 0.142 0.000 0.763 17 S HN 0.347 nan 8.310 nan 0.000 0.512 18 F N 1.770 121.774 119.950 0.090 0.000 2.005 18 F HA -0.096 4.431 4.527 -0.000 0.000 0.297 18 F C 1.016 176.946 175.800 0.216 0.000 1.175 18 F CA 0.821 58.916 58.000 0.157 0.000 1.192 18 F CB -0.563 38.542 39.000 0.175 0.000 0.953 18 F HN 0.125 nan 8.300 nan 0.000 0.504 19 L N 1.815 123.316 121.223 0.463 0.000 2.601 19 L HA 0.050 4.390 4.340 -0.000 0.000 0.277 19 L C -2.389 174.665 176.870 0.308 0.000 1.219 19 L CA -1.714 53.309 54.840 0.305 0.000 0.915 19 L CB -0.867 41.137 42.059 -0.092 0.000 1.160 19 L HN -0.118 nan 8.230 nan 0.000 0.494 20 P HA 0.026 nan 4.420 nan 0.000 0.264 20 P C 0.508 177.994 177.300 0.310 0.000 1.193 20 P CA 0.183 63.453 63.100 0.284 0.000 0.763 20 P CB 0.860 32.728 31.700 0.280 0.000 0.810 21 S N 2.027 117.874 115.700 0.245 0.000 2.372 21 S HA -0.218 4.252 4.470 -0.000 0.000 0.227 21 S C 0.635 175.402 174.600 0.278 0.000 1.044 21 S CA 1.950 60.289 58.200 0.232 0.000 1.050 21 S CB -1.092 62.178 63.200 0.116 0.000 0.901 21 S HN 0.726 nan 8.310 nan 0.000 0.447 22 D N 0.194 120.720 120.400 0.209 0.000 2.600 22 D HA 0.278 4.918 4.640 -0.000 0.000 0.226 22 D C 0.009 176.435 176.300 0.210 0.000 1.119 22 D CA -0.178 53.927 54.000 0.176 0.000 1.051 22 D CB -0.540 40.328 40.800 0.113 0.000 1.106 22 D HN 0.548 nan 8.370 nan 0.000 0.491 23 F N -0.095 119.859 119.950 0.008 0.000 1.890 23 F HA 0.263 4.790 4.527 -0.000 0.000 0.261 23 F C -0.466 175.130 175.800 -0.340 0.000 1.066 23 F CA -0.873 56.984 58.000 -0.238 0.000 1.235 23 F CB 0.363 39.063 39.000 -0.500 0.000 1.548 23 F HN -0.135 nan 8.300 nan 0.000 0.593 24 F N 4.576 124.585 119.950 0.099 0.000 2.590 24 F HA 0.218 4.745 4.527 -0.000 0.000 0.389 24 F C -2.150 173.628 175.800 -0.036 0.000 1.049 24 F CA -1.619 56.284 58.000 -0.161 0.000 1.199 24 F CB -0.623 38.186 39.000 -0.318 0.000 1.058 24 F HN -0.155 nan 8.300 nan 0.000 0.556 25 P HA -0.041 nan 4.420 nan 0.000 0.266 25 P C -0.402 176.943 177.300 0.075 0.000 1.186 25 P CA -0.188 62.955 63.100 0.071 0.000 0.767 25 P CB 0.416 32.145 31.700 0.048 0.000 0.820 26 S N 1.498 117.236 115.700 0.063 0.000 2.573 26 S HA -0.039 4.431 4.470 -0.000 0.000 0.297 26 S C 1.441 176.071 174.600 0.049 0.000 1.280 26 S CA -0.454 57.783 58.200 0.061 0.000 1.061 26 S CB -0.255 62.982 63.200 0.063 0.000 0.812 26 S HN 0.240 nan 8.310 nan 0.000 0.500 27 V N 3.085 123.015 119.914 0.028 0.000 2.252 27 V HA -0.316 3.804 4.120 -0.000 0.000 0.255 27 V C 2.873 178.985 176.094 0.030 0.000 1.071 27 V CA 2.500 64.785 62.300 -0.024 0.000 1.050 27 V CB -1.379 30.395 31.823 -0.080 0.000 0.654 27 V HN 0.997 nan 8.190 nan 0.000 0.448 28 R N 0.983 121.530 120.500 0.078 0.000 2.159 28 R HA -0.240 4.100 4.340 -0.000 0.000 0.249 28 R C 1.914 178.254 176.300 0.066 0.000 1.136 28 R CA 2.550 58.702 56.100 0.086 0.000 0.951 28 R CB -1.403 28.949 30.300 0.088 0.000 0.876 28 R HN 0.651 nan 8.270 nan 0.000 0.440 29 D N -0.303 120.132 120.400 0.059 0.000 2.103 29 D HA -0.181 4.459 4.640 -0.000 0.000 0.190 29 D C 2.052 178.389 176.300 0.061 0.000 0.997 29 D CA 1.768 55.802 54.000 0.056 0.000 0.833 29 D CB -0.306 40.526 40.800 0.053 0.000 0.961 29 D HN 0.148 nan 8.370 nan 0.000 0.447 30 L N 0.812 122.072 121.223 0.061 0.000 1.956 30 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 30 L C 2.718 179.621 176.870 0.054 0.000 1.073 30 L CA 1.270 56.151 54.840 0.068 0.000 0.762 30 L CB -0.920 41.170 42.059 0.052 0.000 0.889 30 L HN 0.065 nan 8.230 nan 0.000 0.433 31 L N -0.861 120.380 121.223 0.030 0.000 1.978 31 L HA -0.329 4.011 4.340 -0.000 0.000 0.218 31 L C 2.371 179.278 176.870 0.062 0.000 1.075 31 L CA 1.623 56.486 54.840 0.040 0.000 0.767 31 L CB -1.008 41.087 42.059 0.061 0.000 0.890 31 L HN 0.327 nan 8.230 nan 0.000 0.434 32 D N -0.395 120.043 120.400 0.063 0.000 2.126 32 D HA -0.181 4.459 4.640 -0.000 0.000 0.190 32 D C 2.093 178.426 176.300 0.056 0.000 1.001 32 D CA 1.935 55.970 54.000 0.058 0.000 0.841 32 D CB -0.560 40.272 40.800 0.053 0.000 0.949 32 D HN 0.310 nan 8.370 nan 0.000 0.446 33 T N 1.253 115.844 114.554 0.062 0.000 2.493 33 T HA -0.292 4.058 4.350 -0.000 0.000 0.256 33 T C 1.871 176.614 174.700 0.072 0.000 1.195 33 T CA 2.543 64.683 62.100 0.066 0.000 1.183 33 T CB -0.799 68.125 68.868 0.094 0.000 0.863 33 T HN 0.294 nan 8.240 nan 0.000 0.418 34 A N 1.892 124.784 122.820 0.120 0.000 1.877 34 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 34 A C 2.651 180.353 177.584 0.198 0.000 1.301 34 A CA 3.004 55.169 52.037 0.213 0.000 0.699 34 A CB -1.559 17.533 19.000 0.154 0.000 0.844 34 A HN 0.721 nan 8.150 nan 0.000 0.464 35 A N -1.082 121.817 122.820 0.131 0.000 2.194 35 A HA 0.208 4.528 4.320 -0.000 0.000 0.220 35 A C 1.822 179.433 177.584 0.046 0.000 1.162 35 A CA 1.855 53.952 52.037 0.101 0.000 0.674 35 A CB -0.826 18.221 19.000 0.080 0.000 0.789 35 A HN 1.460 nan 8.150 nan 0.000 0.470 36 A N -1.596 121.231 122.820 0.011 0.000 2.640 36 A HA 0.546 4.866 4.320 -0.000 0.000 0.282 36 A C 0.743 178.254 177.584 -0.123 0.000 1.357 36 A CA 0.512 52.529 52.037 -0.033 0.000 0.946 36 A CB -0.143 18.848 19.000 -0.016 0.000 1.065 36 A HN 1.007 nan 8.150 nan 0.000 0.541 37 L N -3.831 117.270 121.223 -0.203 0.000 4.623 37 L HA 0.283 4.623 4.340 -0.000 0.000 0.468 37 L C -0.379 176.071 176.870 -0.700 0.000 0.911 37 L CA 0.909 55.437 54.840 -0.521 0.000 1.860 37 L CB -0.198 41.434 42.059 -0.711 0.000 2.029 37 L HN 0.271 nan 8.230 nan 0.000 0.620 38 Y N -1.522 118.786 120.300 0.013 0.000 2.830 38 Y HA 0.379 4.929 4.550 -0.000 0.000 0.255 38 Y C 1.829 177.746 175.900 0.027 0.000 1.130 38 Y CA -0.217 57.897 58.100 0.023 0.000 1.217 38 Y CB 0.148 38.622 38.460 0.023 0.000 1.296 38 Y HN -0.054 nan 8.280 nan 0.000 0.571 39 R N 1.190 121.768 120.500 0.129 0.000 2.112 39 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 39 R C 0.994 177.346 176.300 0.087 0.000 1.137 39 R CA 2.644 58.799 56.100 0.092 0.000 0.944 39 R CB -0.001 30.330 30.300 0.052 0.000 0.857 39 R HN 0.294 nan 8.270 nan 0.000 0.435 40 D N -0.525 119.921 120.400 0.077 0.000 2.194 40 D HA -0.030 4.610 4.640 -0.000 0.000 0.204 40 D C 1.546 177.897 176.300 0.084 0.000 0.964 40 D CA 1.154 55.192 54.000 0.064 0.000 0.846 40 D CB -0.154 40.672 40.800 0.044 0.000 0.962 40 D HN 0.365 nan 8.370 nan 0.000 0.490 41 A N 0.030 122.930 122.820 0.133 0.000 2.225 41 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 41 A C 1.964 179.634 177.584 0.143 0.000 1.164 41 A CA 0.951 53.087 52.037 0.164 0.000 0.710 41 A CB -0.287 18.904 19.000 0.317 0.000 0.780 41 A HN 0.220 nan 8.150 nan 0.000 0.473 42 L N -2.603 118.693 121.223 0.121 0.000 2.806 42 L HA 0.148 4.488 4.340 -0.000 0.000 0.242 42 L C 1.528 178.436 176.870 0.063 0.000 1.068 42 L CA 0.157 55.052 54.840 0.092 0.000 0.923 42 L CB -0.019 42.092 42.059 0.086 0.000 1.364 42 L HN 0.187 nan 8.230 nan 0.000 0.511 43 E N 0.453 120.689 120.200 0.060 0.000 2.505 43 E HA -0.028 4.322 4.350 -0.000 0.000 0.197 43 E C 0.618 177.241 176.600 0.037 0.000 1.111 43 E CA -0.030 56.397 56.400 0.044 0.000 0.887 43 E CB 0.106 29.831 29.700 0.042 0.000 0.913 43 E HN 0.205 nan 8.360 nan 0.000 0.517 44 S N 1.069 116.794 115.700 0.040 0.000 2.584 44 S HA 0.158 4.628 4.470 -0.000 0.000 0.273 44 S C -1.786 172.830 174.600 0.027 0.000 1.311 44 S CA -1.454 56.764 58.200 0.029 0.000 1.034 44 S CB 1.017 64.232 63.200 0.024 0.000 0.939 44 S HN -0.154 nan 8.310 nan 0.000 0.513 45 P HA 0.212 nan 4.420 nan 0.000 0.245 45 P C -0.653 176.671 177.300 0.040 0.000 1.206 45 P CA 0.370 63.488 63.100 0.030 0.000 0.781 45 P CB 0.182 31.893 31.700 0.019 0.000 0.994 46 E N 1.139 121.340 120.200 0.002 0.000 2.115 46 E HA 0.067 4.417 4.350 -0.000 0.000 0.282 46 E C 0.270 176.842 176.600 -0.047 0.000 0.987 46 E CA -0.276 56.090 56.400 -0.057 0.000 0.797 46 E CB 0.153 29.789 29.700 -0.106 0.000 1.086 46 E HN 0.442 nan 8.360 nan 0.000 0.397 47 H N 1.714 120.738 119.070 -0.076 0.000 2.966 47 H HA 0.274 4.830 4.556 -0.000 0.000 0.217 47 H C 1.016 176.258 175.328 -0.142 0.000 1.906 47 H CA 0.173 56.174 56.048 -0.080 0.000 1.351 47 H CB -0.549 29.189 29.762 -0.039 0.000 1.722 47 H HN 0.493 nan 8.280 nan 0.000 0.562 48 A N 2.288 124.934 122.820 -0.289 0.000 2.110 48 A HA -0.279 4.041 4.320 -0.000 0.000 0.226 48 A C 1.303 178.708 177.584 -0.298 0.000 1.218 48 A CA 2.018 53.785 52.037 -0.450 0.000 0.689 48 A CB -0.442 18.033 19.000 -0.874 0.000 0.824 48 A HN 0.902 nan 8.150 nan 0.000 0.496 49 S N -5.836 109.803 115.700 -0.100 0.000 2.663 49 S HA 0.436 4.906 4.470 -0.000 0.000 0.264 49 S C -2.804 171.928 174.600 0.221 0.000 1.112 49 S CA -0.262 58.017 58.200 0.133 0.000 0.823 49 S CB 0.449 63.822 63.200 0.289 0.000 1.111 49 S HN -0.110 nan 8.310 nan 0.000 0.476 50 P HA -0.049 nan 4.420 nan 0.000 0.214 50 P C 1.441 178.818 177.300 0.128 0.000 1.162 50 P CA 1.600 64.743 63.100 0.073 0.000 0.879 50 P CB -0.262 31.386 31.700 -0.087 0.000 0.786 51 H N -0.741 118.470 119.070 0.234 0.000 2.268 51 H HA -0.231 4.325 4.556 -0.000 0.000 0.288 51 H C 2.139 177.366 175.328 -0.169 0.000 1.088 51 H CA 2.317 58.413 56.048 0.080 0.000 1.182 51 H CB -1.292 28.475 29.762 0.008 0.000 1.348 51 H HN 0.311 nan 8.280 nan 0.000 0.499 52 H N -0.152 118.931 119.070 0.021 0.000 2.255 52 H HA -0.155 4.401 4.556 -0.000 0.000 0.290 52 H C 2.458 177.730 175.328 -0.093 0.000 1.087 52 H CA 2.209 58.207 56.048 -0.083 0.000 1.213 52 H CB -0.929 28.804 29.762 -0.048 0.000 1.349 52 H HN 0.313 nan 8.280 nan 0.000 0.487 53 T N 0.832 115.454 114.554 0.113 0.000 2.624 53 T HA -0.332 4.018 4.350 -0.000 0.000 0.266 53 T C 2.249 176.913 174.700 -0.061 0.000 1.050 53 T CA 1.817 63.931 62.100 0.023 0.000 1.163 53 T CB -0.863 68.018 68.868 0.021 0.000 0.861 53 T HN 0.573 nan 8.240 nan 0.000 0.443 54 A N 1.616 124.368 122.820 -0.114 0.000 1.849 54 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 54 A C 2.131 179.556 177.584 -0.265 0.000 1.225 54 A CA 2.015 53.919 52.037 -0.222 0.000 0.653 54 A CB -1.275 17.469 19.000 -0.427 0.000 0.844 54 A HN 0.357 nan 8.150 nan 0.000 0.453 55 L N -0.504 120.488 121.223 -0.385 0.000 2.114 55 L HA -0.398 3.942 4.340 -0.000 0.000 0.245 55 L C 2.631 179.403 176.870 -0.163 0.000 1.114 55 L CA 2.938 57.605 54.840 -0.289 0.000 0.843 55 L CB -1.211 40.694 42.059 -0.257 0.000 0.945 55 L HN 0.535 nan 8.230 nan 0.000 0.446 56 R N -0.972 119.465 120.500 -0.105 0.000 2.259 56 R HA -0.337 4.003 4.340 -0.000 0.000 0.247 56 R C 2.054 178.336 176.300 -0.030 0.000 1.114 56 R CA 2.182 58.256 56.100 -0.044 0.000 0.926 56 R CB -1.125 29.159 30.300 -0.026 0.000 0.937 56 R HN 0.586 nan 8.270 nan 0.000 0.434 57 Q N 0.009 119.779 119.800 -0.049 0.000 2.112 57 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 57 Q C 2.260 178.256 176.000 -0.006 0.000 0.987 57 Q CA 1.931 57.718 55.803 -0.027 0.000 0.858 57 Q CB -0.436 28.274 28.738 -0.048 0.000 0.905 57 Q HN 0.529 nan 8.270 nan 0.000 0.420 58 A N 0.858 123.629 122.820 -0.081 0.000 1.841 58 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 58 A C 2.166 179.789 177.584 0.065 0.000 1.195 58 A CA 1.412 53.366 52.037 -0.139 0.000 0.611 58 A CB -0.644 18.151 19.000 -0.341 0.000 0.835 58 A HN 0.245 nan 8.150 nan 0.000 0.443 59 I N 0.220 120.815 120.570 0.040 0.000 2.151 59 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 59 I C 2.446 178.722 176.117 0.265 0.000 1.080 59 I CA 1.267 62.666 61.300 0.166 0.000 1.339 59 I CB -0.607 37.449 38.000 0.094 0.000 1.039 59 I HN 0.278 nan 8.210 nan 0.000 0.409 60 L N -0.155 121.163 121.223 0.159 0.000 2.056 60 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 60 L C 2.672 179.638 176.870 0.160 0.000 1.078 60 L CA 1.393 56.314 54.840 0.135 0.000 0.749 60 L CB -0.837 41.266 42.059 0.074 0.000 0.901 60 L HN 0.272 nan 8.230 nan 0.000 0.433 61 A N -0.496 122.443 122.820 0.198 0.000 1.972 61 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 61 A C 2.145 179.893 177.584 0.273 0.000 1.169 61 A CA 1.417 53.582 52.037 0.212 0.000 0.635 61 A CB -0.837 18.323 19.000 0.265 0.000 0.810 61 A HN 0.737 nan 8.150 nan 0.000 0.446 62 W N 0.640 122.076 121.300 0.228 0.000 2.523 62 W HA 0.016 4.676 4.660 -0.000 0.000 0.278 62 W C 1.744 178.317 176.519 0.090 0.000 1.236 62 W CA 1.079 58.542 57.345 0.197 0.000 1.306 62 W CB -0.454 29.236 29.460 0.384 0.000 1.101 62 W HN 0.332 nan 8.180 nan 0.000 0.577 63 G N 0.609 109.531 108.800 0.203 0.000 2.471 63 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 63 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 63 G C 1.084 175.947 174.900 -0.062 0.000 1.125 63 G CA 0.974 46.109 45.100 0.058 0.000 0.775 63 G HN 0.148 nan 8.290 nan 0.000 0.548 64 D N 0.026 120.398 120.400 -0.048 0.000 2.323 64 D HA 0.066 4.706 4.640 -0.000 0.000 0.209 64 D C 2.479 178.684 176.300 -0.158 0.000 0.973 64 D CA 0.188 54.138 54.000 -0.084 0.000 0.874 64 D CB 0.314 41.086 40.800 -0.046 0.000 0.930 64 D HN 0.324 nan 8.370 nan 0.000 0.521 65 L N -0.457 120.613 121.223 -0.254 0.000 2.168 65 L HA 0.124 4.464 4.340 -0.000 0.000 0.203 65 L C 2.311 178.926 176.870 -0.426 0.000 1.078 65 L CA 0.421 55.042 54.840 -0.366 0.000 0.780 65 L CB -0.136 41.604 42.059 -0.532 0.000 0.939 65 L HN -0.091 nan 8.230 nan 0.000 0.451 66 M N -0.811 118.455 119.600 -0.557 0.000 2.619 66 M HA -0.051 4.429 4.480 -0.000 0.000 0.251 66 M C 1.296 177.487 176.300 -0.182 0.000 1.106 66 M CA 0.960 56.025 55.300 -0.391 0.000 1.086 66 M CB -0.054 32.311 32.600 -0.391 0.000 1.465 66 M HN 0.163 nan 8.290 nan 0.000 0.506 67 T N -0.107 114.352 114.554 -0.160 0.000 3.022 67 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 67 T C 1.301 175.950 174.700 -0.084 0.000 1.060 67 T CA 0.233 62.280 62.100 -0.088 0.000 1.013 67 T CB 0.409 69.229 68.868 -0.081 0.000 0.982 67 T HN 0.270 nan 8.240 nan 0.000 0.508 68 L N 1.503 122.658 121.223 -0.112 0.000 2.276 68 L HA 0.540 4.880 4.340 -0.000 0.000 0.194 68 L C 2.571 179.456 176.870 0.024 0.000 1.099 68 L CA 1.466 56.261 54.840 -0.075 0.000 0.800 68 L CB -1.147 40.842 42.059 -0.117 0.000 0.994 68 L HN 0.087 nan 8.230 nan 0.000 0.475 69 A N -0.581 122.205 122.820 -0.056 0.000 2.023 69 A HA -0.282 4.038 4.320 -0.000 0.000 0.223 69 A C 1.702 179.301 177.584 0.025 0.000 1.180 69 A CA 2.319 54.335 52.037 -0.035 0.000 0.659 69 A CB -1.809 17.118 19.000 -0.121 0.000 0.817 69 A HN 0.663 nan 8.150 nan 0.000 0.466 70 T N -7.254 107.325 114.554 0.042 0.000 3.218 70 T HA 0.386 4.736 4.350 -0.000 0.000 0.236 70 T C -0.091 174.713 174.700 0.173 0.000 1.005 70 T CA 0.187 62.329 62.100 0.070 0.000 1.055 70 T CB -0.406 68.485 68.868 0.038 0.000 1.136 70 T HN 0.624 nan 8.240 nan 0.000 0.577 71 W N 0.385 121.660 121.300 -0.041 0.000 1.090 71 W HA 0.315 4.975 4.660 -0.000 0.000 0.168 71 W C 0.223 176.724 176.519 -0.031 0.000 0.705 71 W CA -0.318 57.007 57.345 -0.033 0.000 0.686 71 W CB 0.547 29.985 29.460 -0.036 0.000 0.796 71 W HN 0.141 nan 8.180 nan 0.000 0.443 72 V N 0.672 120.669 119.914 0.138 0.000 3.649 72 V HA 0.286 4.406 4.120 -0.000 0.000 0.275 72 V C 1.619 177.691 176.094 -0.037 0.000 1.281 72 V CA 1.766 64.095 62.300 0.048 0.000 1.143 72 V CB -0.031 31.836 31.823 0.075 0.000 0.892 72 V HN 0.276 nan 8.190 nan 0.000 0.441 73 G N -0.800 107.972 108.800 -0.048 0.000 2.833 73 G HA2 0.018 3.978 3.960 -0.000 0.000 0.214 73 G HA3 0.018 3.978 3.960 -0.000 0.000 0.214 73 G C 1.347 176.186 174.900 -0.101 0.000 1.075 73 G CA 0.841 45.905 45.100 -0.059 0.000 0.799 73 G HN 0.363 nan 8.290 nan 0.000 0.541 74 T N 1.321 115.781 114.554 -0.156 0.000 2.755 74 T HA -0.006 4.344 4.350 -0.000 0.000 0.251 74 T C 1.450 175.977 174.700 -0.288 0.000 1.044 74 T CA 0.496 62.475 62.100 -0.202 0.000 1.154 74 T CB -0.086 68.649 68.868 -0.221 0.000 0.866 74 T HN 0.102 nan 8.240 nan 0.000 0.416 75 N N 1.670 120.069 118.700 -0.501 0.000 2.575 75 N HA 0.363 5.103 4.740 -0.000 0.000 0.275 75 N C -0.986 174.307 175.510 -0.362 0.000 1.202 75 N CA 0.168 52.916 53.050 -0.502 0.000 0.945 75 N CB 0.243 38.218 38.487 -0.853 0.000 1.247 75 N HN 0.352 nan 8.380 nan 0.000 0.510 76 L N 1.079 122.159 121.223 -0.237 0.000 2.905 76 L HA 0.114 4.454 4.340 -0.000 0.000 0.260 76 L C -0.752 176.057 176.870 -0.101 0.000 0.933 76 L CA -0.306 54.443 54.840 -0.152 0.000 1.034 76 L CB 1.867 43.844 42.059 -0.136 0.000 1.550 76 L HN 0.035 nan 8.230 nan 0.000 0.480 77 E N 1.727 121.880 120.200 -0.078 0.000 4.170 77 E HA 0.160 4.510 4.350 -0.000 0.000 0.199 77 E C -0.928 175.647 176.600 -0.043 0.000 1.080 77 E CA -0.369 55.998 56.400 -0.056 0.000 1.446 77 E CB 0.414 30.082 29.700 -0.054 0.000 1.170 77 E HN 0.463 nan 8.360 nan 0.000 0.429 78 D N 1.986 122.362 120.400 -0.040 0.000 1.966 78 D HA 0.135 4.775 4.640 -0.000 0.000 0.292 78 D C -0.725 175.561 176.300 -0.023 0.000 1.078 78 D CA 0.119 54.100 54.000 -0.031 0.000 0.850 78 D CB -1.181 39.600 40.800 -0.031 0.000 1.006 78 D HN 0.325 nan 8.370 nan 0.000 0.362 79 P HA 0.247 nan 4.420 nan 0.000 0.333 79 P C -0.557 176.736 177.300 -0.012 0.000 1.315 79 P CA -0.170 62.921 63.100 -0.015 0.000 0.746 79 P CB 0.300 31.993 31.700 -0.012 0.000 1.575 80 A N -0.361 122.454 122.820 -0.008 0.000 2.416 80 A HA 0.191 4.511 4.320 -0.000 0.000 0.252 80 A C 1.187 178.770 177.584 -0.002 0.000 1.353 80 A CA 0.498 52.533 52.037 -0.005 0.000 0.996 80 A CB -1.512 17.487 19.000 -0.002 0.000 0.961 80 A HN 0.484 nan 8.150 nan 0.000 0.523 81 S N -0.911 114.787 115.700 -0.004 0.000 2.846 81 S HA 0.073 4.543 4.470 -0.000 0.000 0.249 81 S C 1.167 175.766 174.600 -0.002 0.000 1.028 81 S CA -0.092 58.108 58.200 -0.001 0.000 1.043 81 S CB -0.262 62.936 63.200 -0.003 0.000 0.990 81 S HN 0.719 nan 8.310 nan 0.000 0.564 82 R N 0.269 120.765 120.500 -0.007 0.000 2.313 82 R HA 0.269 4.609 4.340 -0.000 0.000 0.199 82 R C -0.041 176.259 176.300 0.001 0.000 0.958 82 R CA 0.555 56.650 56.100 -0.009 0.000 1.047 82 R CB -0.283 30.002 30.300 -0.024 0.000 0.955 82 R HN 0.181 nan 8.270 nan 0.000 0.481 83 D N 0.306 120.709 120.400 0.006 0.000 2.423 83 D HA 0.000 4.640 4.640 -0.000 0.000 0.212 83 D C 1.365 177.681 176.300 0.025 0.000 1.060 83 D CA 0.106 54.114 54.000 0.014 0.000 0.872 83 D CB 0.260 41.067 40.800 0.011 0.000 1.012 83 D HN 0.118 nan 8.370 nan 0.000 0.503 84 L N 1.342 122.580 121.223 0.025 0.000 2.478 84 L HA -0.042 4.298 4.340 -0.000 0.000 0.223 84 L C 2.132 179.037 176.870 0.059 0.000 1.140 84 L CA 0.645 55.507 54.840 0.037 0.000 0.842 84 L CB -0.273 41.801 42.059 0.024 0.000 0.953 84 L HN -0.059 nan 8.230 nan 0.000 0.452 85 V N -3.834 116.111 119.914 0.052 0.000 2.332 85 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 85 V C 1.963 178.136 176.094 0.131 0.000 1.055 85 V CA 1.928 64.277 62.300 0.081 0.000 1.038 85 V CB -1.346 30.509 31.823 0.054 0.000 0.651 85 V HN 0.168 nan 8.190 nan 0.000 0.450 86 V N 0.609 120.571 119.914 0.080 0.000 3.510 86 V HA 0.011 4.130 4.120 -0.000 0.000 0.270 86 V C 2.339 178.476 176.094 0.073 0.000 1.201 86 V CA 1.650 63.989 62.300 0.066 0.000 1.166 86 V CB -0.362 31.485 31.823 0.041 0.000 0.825 86 V HN 0.683 nan 8.190 nan 0.000 0.484 87 S N -1.165 114.593 115.700 0.097 0.000 2.557 87 S HA 0.084 4.554 4.470 -0.000 0.000 0.223 87 S C 1.174 175.855 174.600 0.135 0.000 0.969 87 S CA -0.132 58.122 58.200 0.090 0.000 0.927 87 S CB 0.037 63.281 63.200 0.074 0.000 0.806 87 S HN 0.760 nan 8.310 nan 0.000 0.489 88 Y N -0.505 119.803 120.300 0.014 0.000 2.652 88 Y HA 0.366 4.916 4.550 -0.000 0.000 0.275 88 Y C 1.393 177.302 175.900 0.014 0.000 1.133 88 Y CA 0.373 58.480 58.100 0.012 0.000 1.246 88 Y CB -0.202 38.260 38.460 0.003 0.000 1.334 88 Y HN 0.018 nan 8.280 nan 0.000 0.493 89 V N 2.147 121.982 119.914 -0.132 0.000 2.232 89 V HA -0.319 3.801 4.120 -0.000 0.000 0.237 89 V C 1.275 177.288 176.094 -0.135 0.000 1.035 89 V CA 2.457 64.631 62.300 -0.211 0.000 0.988 89 V CB -0.890 30.920 31.823 -0.023 0.000 0.636 89 V HN 0.430 nan 8.190 nan 0.000 0.456 90 N N -0.098 118.596 118.700 -0.010 0.000 2.724 90 N HA -0.079 4.661 4.740 -0.000 0.000 0.198 90 N C 1.014 176.524 175.510 -0.000 0.000 1.301 90 N CA 1.114 54.183 53.050 0.032 0.000 0.942 90 N CB -0.124 38.404 38.487 0.069 0.000 1.033 90 N HN 0.556 nan 8.380 nan 0.000 0.447 91 T N -1.705 112.817 114.554 -0.053 0.000 3.125 91 T HA 0.081 4.431 4.350 -0.000 0.000 0.252 91 T C 1.285 175.936 174.700 -0.082 0.000 0.981 91 T CA -0.026 62.051 62.100 -0.038 0.000 1.069 91 T CB 0.066 68.937 68.868 0.004 0.000 1.091 91 T HN 0.183 nan 8.240 nan 0.000 0.460 92 N N 0.378 118.958 118.700 -0.201 0.000 2.348 92 N HA 0.150 4.890 4.740 -0.000 0.000 0.183 92 N C 1.248 176.597 175.510 -0.268 0.000 1.094 92 N CA 0.418 53.338 53.050 -0.216 0.000 0.885 92 N CB 0.631 39.001 38.487 -0.195 0.000 1.065 92 N HN 0.148 nan 8.380 nan 0.000 0.472 93 V N -1.245 118.452 119.914 -0.360 0.000 2.996 93 V HA 0.386 4.506 4.120 -0.000 0.000 0.235 93 V C 1.794 177.827 176.094 -0.101 0.000 1.205 93 V CA 1.001 63.154 62.300 -0.246 0.000 1.225 93 V CB -0.455 31.155 31.823 -0.356 0.000 0.995 93 V HN 0.226 nan 8.190 nan 0.000 0.484 94 G N 0.466 109.229 108.800 -0.061 0.000 2.516 94 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.221 94 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.221 94 G C 1.423 176.316 174.900 -0.012 0.000 1.107 94 G CA 1.455 46.594 45.100 0.065 0.000 0.747 94 G HN 0.528 nan 8.290 nan 0.000 0.567 95 L N 0.568 121.754 121.223 -0.062 0.000 2.034 95 L HA 0.087 4.427 4.340 -0.000 0.000 0.203 95 L C 3.005 179.771 176.870 -0.174 0.000 1.074 95 L CA 2.001 56.767 54.840 -0.123 0.000 0.748 95 L CB -0.287 41.706 42.059 -0.110 0.000 0.905 95 L HN 0.345 nan 8.230 nan 0.000 0.439 96 K N -1.292 119.062 120.400 -0.077 0.000 2.360 96 K HA -0.174 4.146 4.320 -0.000 0.000 0.201 96 K C 1.728 178.372 176.600 0.074 0.000 1.046 96 K CA 1.733 58.001 56.287 -0.033 0.000 0.945 96 K CB -0.530 32.003 32.500 0.056 0.000 0.750 96 K HN 0.329 nan 8.250 nan 0.000 0.464 97 F N 0.924 120.774 119.950 -0.166 0.000 2.664 97 F HA 0.193 4.720 4.527 -0.000 0.000 0.296 97 F C 2.471 178.112 175.800 -0.265 0.000 1.125 97 F CA -0.245 57.641 58.000 -0.191 0.000 1.444 97 F CB 0.327 39.208 39.000 -0.197 0.000 1.114 97 F HN -0.080 nan 8.300 nan 0.000 0.576 98 R N -0.159 120.269 120.500 -0.121 0.000 2.080 98 R HA -0.055 4.285 4.340 -0.000 0.000 0.222 98 R C 1.952 178.121 176.300 -0.219 0.000 1.107 98 R CA 0.692 56.699 56.100 -0.156 0.000 0.980 98 R CB -0.168 30.051 30.300 -0.135 0.000 0.879 98 R HN 0.318 nan 8.270 nan 0.000 0.439 99 Q N 0.904 120.398 119.800 -0.510 0.000 1.715 99 Q HA -0.240 4.100 4.340 -0.000 0.000 0.372 99 Q C 2.124 178.080 176.000 -0.075 0.000 0.998 99 Q CA 1.844 57.254 55.803 -0.655 0.000 0.894 99 Q CB -0.504 27.889 28.738 -0.574 0.000 0.947 99 Q HN 0.232 nan 8.270 nan 0.000 0.407 100 L N 0.480 121.673 121.223 -0.049 0.000 2.054 100 L HA -0.375 3.965 4.340 -0.000 0.000 0.240 100 L C 2.403 179.333 176.870 0.100 0.000 1.107 100 L CA 2.010 56.859 54.840 0.015 0.000 0.833 100 L CB -0.762 41.203 42.059 -0.157 0.000 0.929 100 L HN 0.492 nan 8.230 nan 0.000 0.447 101 L N -1.009 120.193 121.223 -0.035 0.000 2.056 101 L HA -0.370 3.970 4.340 -0.000 0.000 0.237 101 L C 2.259 179.215 176.870 0.144 0.000 1.106 101 L CA 2.988 57.822 54.840 -0.010 0.000 0.829 101 L CB -0.767 41.232 42.059 -0.100 0.000 0.924 101 L HN 0.735 nan 8.230 nan 0.000 0.447 102 W N -0.270 121.034 121.300 0.005 0.000 2.304 102 W HA -0.345 4.315 4.660 -0.000 0.000 0.328 102 W C 2.288 178.817 176.519 0.015 0.000 1.242 102 W CA 1.967 59.327 57.345 0.025 0.000 1.243 102 W CB -1.081 28.431 29.460 0.086 0.000 1.170 102 W HN 0.304 nan 8.180 nan 0.000 0.460 103 F N 1.312 121.175 119.950 -0.145 0.000 2.474 103 F HA -0.538 3.989 4.527 -0.000 0.000 0.289 103 F C 2.739 178.083 175.800 -0.760 0.000 1.218 103 F CA 2.998 60.605 58.000 -0.653 0.000 1.385 103 F CB -1.632 37.138 39.000 -0.384 0.000 0.850 103 F HN 0.158 nan 8.300 nan 0.000 0.566 104 H N 0.714 119.460 119.070 -0.540 0.000 2.394 104 H HA -0.280 4.276 4.556 -0.000 0.000 0.289 104 H C 2.392 177.367 175.328 -0.589 0.000 1.082 104 H CA 2.666 58.358 56.048 -0.594 0.000 1.140 104 H CB -1.275 28.318 29.762 -0.282 0.000 1.390 104 H HN 0.532 nan 8.280 nan 0.000 0.579 105 I N 0.628 121.051 120.570 -0.244 0.000 2.404 105 I HA -0.446 3.724 4.170 -0.000 0.000 0.236 105 I C 2.620 178.610 176.117 -0.212 0.000 0.953 105 I CA 1.937 63.122 61.300 -0.191 0.000 1.253 105 I CB -0.807 37.148 38.000 -0.075 0.000 0.960 105 I HN 0.213 nan 8.210 nan 0.000 0.402 106 S N 1.062 116.495 115.700 -0.446 0.000 2.398 106 S HA -0.235 4.235 4.470 -0.000 0.000 0.220 106 S C 2.229 176.716 174.600 -0.188 0.000 1.038 106 S CA 1.513 59.456 58.200 -0.427 0.000 1.080 106 S CB -0.813 61.767 63.200 -1.034 0.000 1.039 106 S HN 0.619 nan 8.310 nan 0.000 0.419 107 A N 0.524 123.040 122.820 -0.508 0.000 2.139 107 A HA -0.035 4.285 4.320 -0.000 0.000 0.221 107 A C 1.887 179.248 177.584 -0.371 0.000 1.159 107 A CA 1.089 52.875 52.037 -0.418 0.000 0.662 107 A CB -0.635 17.977 19.000 -0.647 0.000 0.796 107 A HN 0.371 nan 8.150 nan 0.000 0.463 108 L N -0.774 120.223 121.223 -0.376 0.000 2.599 108 L HA 0.064 4.404 4.340 -0.000 0.000 0.230 108 L C 1.151 177.958 176.870 -0.106 0.000 1.141 108 L CA 1.703 56.349 54.840 -0.322 0.000 0.877 108 L CB 0.136 41.948 42.059 -0.412 0.000 1.009 108 L HN 0.413 nan 8.230 nan 0.000 0.447 109 T N -3.805 110.723 114.554 -0.042 0.000 3.191 109 T HA 0.199 4.549 4.350 -0.000 0.000 0.285 109 T C 0.392 174.760 174.700 -0.553 0.000 0.887 109 T CA -0.090 61.889 62.100 -0.202 0.000 0.881 109 T CB 0.021 68.824 68.868 -0.109 0.000 1.217 109 T HN -0.030 nan 8.240 nan 0.000 0.591 110 F N 1.722 121.593 119.950 -0.131 0.000 2.859 110 F HA 0.565 5.092 4.527 -0.000 0.000 0.324 110 F C 1.158 176.895 175.800 -0.104 0.000 1.158 110 F CA -0.856 57.085 58.000 -0.098 0.000 1.147 110 F CB 0.519 39.467 39.000 -0.086 0.000 1.137 110 F HN 0.224 nan 8.300 nan 0.000 0.516 111 G N 2.148 110.946 108.800 -0.003 0.000 3.320 111 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.430 111 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.430 111 G C 0.997 175.877 174.900 -0.033 0.000 0.806 111 G CA 0.066 45.152 45.100 -0.024 0.000 0.746 111 G HN 0.571 nan 8.290 nan 0.000 0.414 112 R N 1.903 122.365 120.500 -0.064 0.000 2.162 112 R HA -0.238 4.102 4.340 -0.000 0.000 0.245 112 R C 1.816 178.131 176.300 0.025 0.000 1.129 112 R CA 1.959 58.037 56.100 -0.036 0.000 0.940 112 R CB -0.522 29.860 30.300 0.136 0.000 0.875 112 R HN 0.560 nan 8.270 nan 0.000 0.437 113 E N 0.700 120.935 120.200 0.057 0.000 2.048 113 E HA -0.165 4.185 4.350 -0.000 0.000 0.202 113 E C 2.197 178.836 176.600 0.065 0.000 1.021 113 E CA 2.146 58.585 56.400 0.066 0.000 0.825 113 E CB -0.728 29.007 29.700 0.059 0.000 0.756 113 E HN 0.478 nan 8.360 nan 0.000 0.454 114 T N 1.220 115.812 114.554 0.063 0.000 2.869 114 T HA -0.099 4.251 4.350 -0.000 0.000 0.270 114 T C 2.020 176.783 174.700 0.104 0.000 1.082 114 T CA 0.948 63.099 62.100 0.086 0.000 1.123 114 T CB -0.119 68.811 68.868 0.104 0.000 0.856 114 T HN -0.043 nan 8.240 nan 0.000 0.499 115 V N 1.252 121.201 119.914 0.057 0.000 2.273 115 V HA -0.035 4.085 4.120 -0.000 0.000 0.242 115 V C 2.459 178.616 176.094 0.104 0.000 1.035 115 V CA 1.154 63.469 62.300 0.026 0.000 1.013 115 V CB -0.610 31.117 31.823 -0.161 0.000 0.652 115 V HN 0.432 nan 8.190 nan 0.000 0.452 116 L N -0.019 121.257 121.223 0.089 0.000 1.997 116 L HA -0.284 4.056 4.340 -0.000 0.000 0.216 116 L C 2.373 179.327 176.870 0.139 0.000 1.074 116 L CA 2.088 56.993 54.840 0.109 0.000 0.763 116 L CB -1.098 41.020 42.059 0.098 0.000 0.890 116 L HN 0.404 nan 8.230 nan 0.000 0.434 117 E N -1.204 119.073 120.200 0.128 0.000 2.492 117 E HA -0.244 4.106 4.350 -0.000 0.000 0.204 117 E C 1.570 178.269 176.600 0.164 0.000 1.073 117 E CA 0.937 57.413 56.400 0.126 0.000 0.887 117 E CB -0.116 29.640 29.700 0.095 0.000 0.813 117 E HN 0.543 nan 8.360 nan 0.000 0.562 118 Y N 0.284 120.631 120.300 0.079 0.000 2.197 118 Y HA -0.161 4.389 4.550 -0.000 0.000 0.281 118 Y C 1.836 177.843 175.900 0.178 0.000 1.099 118 Y CA 0.481 58.646 58.100 0.108 0.000 1.092 118 Y CB -0.106 38.392 38.460 0.065 0.000 1.028 118 Y HN -0.108 nan 8.280 nan 0.000 0.489 119 L N 0.480 122.021 121.223 0.530 0.000 2.011 119 L HA -0.347 3.993 4.340 -0.000 0.000 0.225 119 L C 2.339 179.445 176.870 0.394 0.000 1.084 119 L CA 1.990 57.055 54.840 0.375 0.000 0.791 119 L CB -1.868 40.221 42.059 0.050 0.000 0.898 119 L HN 0.256 nan 8.230 nan 0.000 0.440 120 V N -0.710 119.358 119.914 0.258 0.000 2.223 120 V HA -0.411 3.709 4.120 -0.000 0.000 0.253 120 V C 2.489 178.774 176.094 0.317 0.000 1.061 120 V CA 2.421 64.879 62.300 0.263 0.000 1.035 120 V CB -1.340 30.588 31.823 0.175 0.000 0.653 120 V HN 0.521 nan 8.190 nan 0.000 0.454 121 S N -0.565 115.285 115.700 0.251 0.000 2.374 121 S HA -0.242 4.228 4.470 -0.000 0.000 0.227 121 S C 1.750 176.522 174.600 0.287 0.000 1.037 121 S CA 2.225 60.545 58.200 0.199 0.000 1.024 121 S CB -0.577 62.669 63.200 0.078 0.000 0.861 121 S HN 0.529 nan 8.310 nan 0.000 0.456 122 F N 2.106 122.205 119.950 0.249 0.000 2.146 122 F HA 0.075 4.602 4.527 -0.000 0.000 0.298 122 F C 2.242 178.285 175.800 0.405 0.000 1.096 122 F CA 1.042 59.252 58.000 0.349 0.000 1.275 122 F CB -0.722 38.545 39.000 0.445 0.000 1.008 122 F HN 0.279 nan 8.300 nan 0.000 0.480 123 G N -0.715 108.512 108.800 0.712 0.000 3.079 123 G HA2 0.042 4.002 3.960 -0.000 0.000 0.205 123 G HA3 0.042 4.002 3.960 -0.000 0.000 0.205 123 G C 0.724 175.696 174.900 0.120 0.000 1.203 123 G CA 1.037 46.439 45.100 0.505 0.000 0.929 123 G HN 0.352 nan 8.290 nan 0.000 0.498 124 V N -2.568 117.431 119.914 0.141 0.000 3.219 124 V HA 0.155 4.275 4.120 -0.000 0.000 0.214 124 V C 1.753 177.844 176.094 -0.005 0.000 1.433 124 V CA -0.120 62.207 62.300 0.045 0.000 1.301 124 V CB -0.767 31.106 31.823 0.083 0.000 1.160 124 V HN 0.489 nan 8.190 nan 0.000 0.505 125 W N 1.490 122.688 121.300 -0.170 0.000 2.313 125 W HA -0.214 4.446 4.660 -0.000 0.000 0.293 125 W C 2.013 178.347 176.519 -0.308 0.000 1.216 125 W CA 2.616 59.794 57.345 -0.278 0.000 1.223 125 W CB 0.181 29.357 29.460 -0.472 0.000 1.138 125 W HN 0.353 nan 8.180 nan 0.000 0.535 126 I N 0.262 120.748 120.570 -0.139 0.000 2.364 126 I HA -0.136 4.034 4.170 -0.000 0.000 0.241 126 I C 1.984 178.003 176.117 -0.163 0.000 1.082 126 I CA 0.689 61.901 61.300 -0.146 0.000 1.401 126 I CB -0.406 37.621 38.000 0.045 0.000 1.126 126 I HN -0.272 nan 8.210 nan 0.000 0.429 127 R N 1.362 121.792 120.500 -0.117 0.000 2.447 127 R HA -0.039 4.301 4.340 -0.000 0.000 0.215 127 R C -0.056 176.166 176.300 -0.131 0.000 1.130 127 R CA 0.375 56.401 56.100 -0.123 0.000 1.075 127 R CB -1.544 28.675 30.300 -0.135 0.000 0.824 127 R HN 0.351 nan 8.270 nan 0.000 0.484 128 T N 2.968 117.412 114.554 -0.183 0.000 2.733 128 T HA 0.253 4.603 4.350 -0.000 0.000 0.294 128 T C -2.423 172.148 174.700 -0.215 0.000 0.956 128 T CA -1.519 60.465 62.100 -0.193 0.000 0.987 128 T CB 1.790 70.502 68.868 -0.260 0.000 0.920 128 T HN -0.107 nan 8.240 nan 0.000 0.470 129 P HA -0.021 nan 4.420 nan 0.000 0.259 129 P C -1.769 175.409 177.300 -0.204 0.000 1.163 129 P CA -0.812 62.179 63.100 -0.181 0.000 0.760 129 P CB 0.158 31.740 31.700 -0.197 0.000 0.762 130 P HA -0.400 nan 4.420 nan 0.000 0.216 130 P C 1.261 178.475 177.300 -0.144 0.000 1.062 130 P CA 2.818 65.812 63.100 -0.176 0.000 0.995 130 P CB -0.382 31.233 31.700 -0.142 0.000 0.762 131 A N -2.191 120.539 122.820 -0.150 0.000 1.908 131 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 131 A C 1.865 179.540 177.584 0.152 0.000 1.181 131 A CA 1.808 53.811 52.037 -0.056 0.000 0.627 131 A CB -1.791 17.124 19.000 -0.142 0.000 0.818 131 A HN 0.225 nan 8.150 nan 0.000 0.445 132 Y N -0.715 119.512 120.300 -0.122 0.000 2.490 132 Y HA 0.229 4.779 4.550 -0.000 0.000 0.281 132 Y C 1.188 176.976 175.900 -0.186 0.000 1.174 132 Y CA -0.358 57.666 58.100 -0.127 0.000 1.295 132 Y CB -0.658 37.735 38.460 -0.112 0.000 1.062 132 Y HN 0.280 nan 8.280 nan 0.000 0.522 133 R N 1.353 121.792 120.500 -0.102 0.000 2.410 133 R HA 0.277 4.617 4.340 -0.000 0.000 0.288 133 R C -2.513 173.651 176.300 -0.226 0.000 1.051 133 R CA -1.589 54.306 56.100 -0.342 0.000 1.021 133 R CB 0.569 30.531 30.300 -0.563 0.000 1.032 133 R HN -0.058 nan 8.270 nan 0.000 0.481 134 P HA 0.051 nan 4.420 nan 0.000 0.271 134 P C -2.022 175.374 177.300 0.161 0.000 1.233 134 P CA -0.946 62.188 63.100 0.056 0.000 0.789 134 P CB 0.409 32.243 31.700 0.223 0.000 0.951 135 P HA -0.112 nan 4.420 nan 0.000 0.213 135 P C -0.007 177.424 177.300 0.219 0.000 1.170 135 P CA 1.491 64.678 63.100 0.145 0.000 0.889 135 P CB -0.229 31.521 31.700 0.082 0.000 0.782 136 N N 0.839 119.645 118.700 0.176 0.000 2.463 136 N HA 0.344 5.084 4.740 -0.000 0.000 0.270 136 N C -0.403 175.124 175.510 0.029 0.000 1.205 136 N CA -0.465 52.633 53.050 0.080 0.000 0.974 136 N CB 1.394 39.889 38.487 0.013 0.000 1.197 136 N HN 0.065 nan 8.380 nan 0.000 0.504 137 A N 0.213 122.804 122.820 -0.382 0.000 2.312 137 A HA 0.728 5.048 4.320 -0.000 0.000 0.310 137 A C -2.488 174.735 177.584 -0.602 0.000 1.139 137 A CA -1.298 50.074 52.037 -1.109 0.000 0.886 137 A CB 0.431 18.576 19.000 -1.426 0.000 1.350 137 A HN 0.754 nan 8.150 nan 0.000 0.479 138 P HA 0.721 nan 4.420 nan 0.000 0.290 138 P C -1.090 176.029 177.300 -0.302 0.000 1.275 138 P CA -0.040 62.843 63.100 -0.361 0.000 0.841 138 P CB 1.390 32.876 31.700 -0.357 0.000 1.042 139 I N 0.173 120.596 120.570 -0.246 0.000 3.458 139 I HA 0.288 4.458 4.170 -0.000 0.000 0.316 139 I C -0.194 175.946 176.117 0.038 0.000 1.202 139 I CA -1.411 59.879 61.300 -0.017 0.000 0.929 139 I CB 1.100 39.117 38.000 0.030 0.000 1.340 139 I HN 0.064 nan 8.210 nan 0.000 0.481 140 L N 2.223 123.539 121.223 0.154 0.000 2.454 140 L HA 0.201 4.541 4.340 -0.000 0.000 0.284 140 L C 0.140 177.148 176.870 0.230 0.000 1.139 140 L CA 0.003 54.896 54.840 0.088 0.000 0.911 140 L CB -0.202 41.641 42.059 -0.360 0.000 1.262 140 L HN 0.518 nan 8.230 nan 0.000 0.453 141 S N -0.013 115.812 115.700 0.209 0.000 2.464 141 S HA 0.215 4.685 4.470 -0.000 0.000 0.313 141 S C 0.675 175.383 174.600 0.180 0.000 1.078 141 S CA -0.759 57.542 58.200 0.168 0.000 1.096 141 S CB 0.357 63.608 63.200 0.084 0.000 1.032 141 S HN 0.603 nan 8.310 nan 0.000 0.498 142 T N 1.700 116.349 114.554 0.159 0.000 3.341 142 T HA 0.350 4.700 4.350 -0.000 0.000 0.234 142 T C 0.601 175.319 174.700 0.029 0.000 0.890 142 T CA -0.654 61.474 62.100 0.047 0.000 0.952 142 T CB -0.803 68.026 68.868 -0.066 0.000 1.146 142 T HN 0.698 nan 8.240 nan 0.000 0.591 143 L N -1.769 119.482 121.223 0.046 0.000 4.950 143 L HA -0.091 4.249 4.340 -0.000 0.000 0.413 143 L C -1.726 175.159 176.870 0.025 0.000 1.020 143 L CA 0.289 55.148 54.840 0.031 0.000 1.239 143 L CB -2.552 39.517 42.059 0.017 0.000 2.004 143 L HN 0.442 nan 8.230 nan 0.000 0.658 144 P HA 0.504 nan 4.420 nan 0.000 0.273 144 P C -0.128 177.183 177.300 0.018 0.000 1.250 144 P CA -0.073 63.040 63.100 0.021 0.000 0.793 144 P CB 0.735 32.450 31.700 0.025 0.000 1.011 145 E N -1.533 118.674 120.200 0.012 0.000 2.439 145 E HA 0.416 4.766 4.350 -0.000 0.000 0.279 145 E C -1.112 175.492 176.600 0.006 0.000 1.077 145 E CA -0.641 55.764 56.400 0.009 0.000 0.849 145 E CB 0.864 30.569 29.700 0.008 0.000 1.408 145 E HN 0.289 nan 8.360 nan 0.000 0.457 146 T N 0.000 114.557 114.554 0.005 0.000 3.816 146 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 146 T CA 0.000 62.102 62.100 0.004 0.000 1.349 146 T CB 0.000 68.870 68.868 0.003 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658