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 1qgt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDIDPYKEFG ATVELLSFLP SDFFPSVRDL LDTASALYRE ALESPEHCSP DATA SEQUENCE HHTALRQAIL CWGELMTLAT WVGNNLEDPA SRDLVVNYVN TNMGLKIRQL DATA SEQUENCE LWFHISCLTF GRETVLEYLV SFGVWIRTPP AYRPPNAPIL STL 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 D N 2.347 122.752 120.400 0.009 0.000 2.499 2 D HA 0.465 5.105 4.640 0.000 0.000 0.225 2 D C -0.888 175.421 176.300 0.016 0.000 1.124 2 D CA 0.108 54.116 54.000 0.012 0.000 0.938 2 D CB 0.503 41.310 40.800 0.011 0.000 1.014 2 D HN 0.408 nan 8.370 nan 0.000 0.517 3 I N 1.523 122.105 120.570 0.019 0.000 2.304 3 I HA 0.023 4.193 4.170 0.000 0.000 0.291 3 I C 0.437 176.577 176.117 0.038 0.000 1.018 3 I CA -0.522 60.792 61.300 0.023 0.000 1.260 3 I CB 1.155 39.166 38.000 0.019 0.000 1.390 3 I HN 0.041 nan 8.210 nan 0.000 0.475 4 D N 9.825 130.254 120.400 0.049 0.000 2.316 4 D HA 0.168 4.808 4.640 0.000 0.000 0.245 4 D C -1.444 174.908 176.300 0.087 0.000 1.171 4 D CA -2.214 51.837 54.000 0.086 0.000 0.856 4 D CB 1.604 42.460 40.800 0.094 0.000 1.090 4 D HN 0.274 nan 8.370 nan 0.000 0.476 5 P HA -0.121 nan 4.420 nan 0.000 0.231 5 P C 0.396 177.560 177.300 -0.226 0.000 1.158 5 P CA 0.806 63.853 63.100 -0.088 0.000 0.763 5 P CB 0.052 31.625 31.700 -0.210 0.000 0.805 6 Y N -0.531 119.768 120.300 -0.002 0.000 2.507 6 Y HA 0.214 4.764 4.550 0.000 0.000 0.263 6 Y C 2.544 178.483 175.900 0.066 0.000 1.093 6 Y CA 0.025 58.102 58.100 -0.039 0.000 1.285 6 Y CB -0.286 38.020 38.460 -0.258 0.000 1.115 6 Y HN -0.209 nan 8.280 nan 0.000 0.533 7 K N 0.983 121.481 120.400 0.163 0.000 1.988 7 K HA -0.300 4.020 4.320 0.000 0.000 0.221 7 K C 1.806 178.437 176.600 0.052 0.000 1.053 7 K CA 2.131 58.476 56.287 0.096 0.000 0.959 7 K CB -0.252 32.277 32.500 0.049 0.000 0.728 7 K HN 0.303 nan 8.250 nan 0.000 0.447 8 E N -0.584 119.590 120.200 -0.044 0.000 2.335 8 E HA -0.250 4.100 4.350 0.000 0.000 0.236 8 E C 1.131 177.492 176.600 -0.398 0.000 1.103 8 E CA 2.146 58.365 56.400 -0.302 0.000 1.010 8 E CB -0.280 29.083 29.700 -0.562 0.000 0.859 8 E HN 0.278 nan 8.360 nan 0.000 0.473 9 F N -0.046 119.935 119.950 0.052 0.000 2.873 9 F HA 0.273 4.800 4.527 0.000 0.000 0.289 9 F C 1.233 177.171 175.800 0.230 0.000 1.206 9 F CA 0.334 58.426 58.000 0.153 0.000 1.401 9 F CB 0.339 39.521 39.000 0.303 0.000 0.996 9 F HN 0.035 nan 8.300 nan 0.000 0.511 10 G N 1.037 109.977 108.800 0.234 0.000 2.390 10 G HA2 -0.036 3.924 3.960 0.000 0.000 0.299 10 G HA3 -0.036 3.924 3.960 0.000 0.000 0.299 10 G C 0.128 175.174 174.900 0.243 0.000 1.002 10 G CA 0.323 45.547 45.100 0.207 0.000 0.979 10 G HN 0.835 nan 8.290 nan 0.000 0.513 11 A N -1.306 121.648 122.820 0.223 0.000 2.564 11 A HA 1.090 5.410 4.320 0.000 0.000 0.288 11 A C 0.025 177.666 177.584 0.094 0.000 1.164 11 A CA 0.352 52.480 52.037 0.152 0.000 0.712 11 A CB 1.673 20.725 19.000 0.086 0.000 1.303 11 A HN 1.955 nan 8.150 nan 0.000 0.418 12 T N -2.853 111.695 114.554 -0.010 0.000 2.894 12 T HA 0.467 4.817 4.350 0.000 0.000 0.309 12 T C 0.609 175.193 174.700 -0.194 0.000 1.208 12 T CA 0.206 62.292 62.100 -0.024 0.000 1.016 12 T CB 0.992 69.862 68.868 0.003 0.000 1.192 12 T HN 1.773 nan 8.240 nan 0.000 0.491 13 V N 1.382 121.193 119.914 -0.172 0.000 2.332 13 V HA -0.151 3.969 4.120 0.000 0.000 0.248 13 V C 2.227 178.167 176.094 -0.255 0.000 1.055 13 V CA 2.523 64.643 62.300 -0.300 0.000 1.038 13 V CB -0.933 30.813 31.823 -0.129 0.000 0.651 13 V HN 0.980 nan 8.190 nan 0.000 0.450 14 E N 0.217 120.323 120.200 -0.156 0.000 2.118 14 E HA -0.219 4.132 4.350 0.000 0.000 0.195 14 E C 1.818 178.335 176.600 -0.139 0.000 0.992 14 E CA 1.782 58.087 56.400 -0.158 0.000 0.804 14 E CB -0.511 29.154 29.700 -0.058 0.000 0.741 14 E HN 0.663 nan 8.360 nan 0.000 0.458 15 L N 0.008 121.200 121.223 -0.052 0.000 2.007 15 L HA -0.022 4.318 4.340 0.000 0.000 0.205 15 L C 1.828 178.709 176.870 0.018 0.000 1.073 15 L CA 1.623 56.510 54.840 0.079 0.000 0.744 15 L CB -0.706 41.399 42.059 0.076 0.000 0.898 15 L HN 0.172 nan 8.230 nan 0.000 0.435 16 L N 0.161 121.282 121.223 -0.169 0.000 2.551 16 L HA -0.175 4.165 4.340 0.000 0.000 0.230 16 L C 2.559 179.289 176.870 -0.235 0.000 1.163 16 L CA 1.296 56.000 54.840 -0.226 0.000 0.826 16 L CB -0.564 41.148 42.059 -0.579 0.000 0.943 16 L HN 0.715 nan 8.230 nan 0.000 0.452 17 S N 0.862 116.392 115.700 -0.284 0.000 2.363 17 S HA -0.264 4.206 4.470 0.000 0.000 0.218 17 S C 1.785 176.186 174.600 -0.331 0.000 1.035 17 S CA 1.430 59.397 58.200 -0.389 0.000 1.043 17 S CB -0.688 62.129 63.200 -0.638 0.000 0.986 17 S HN 0.386 nan 8.310 nan 0.000 0.423 18 F N 2.170 122.079 119.950 -0.068 0.000 2.331 18 F HA 0.018 4.545 4.527 0.000 0.000 0.299 18 F C 1.105 176.856 175.800 -0.081 0.000 1.041 18 F CA 0.314 58.306 58.000 -0.013 0.000 1.417 18 F CB -0.944 38.103 39.000 0.077 0.000 1.102 18 F HN 0.190 nan 8.300 nan 0.000 0.558 19 L N 3.784 124.880 121.223 -0.212 0.000 2.530 19 L HA 0.086 4.426 4.340 0.000 0.000 0.273 19 L C -1.758 174.991 176.870 -0.201 0.000 1.141 19 L CA -1.653 52.783 54.840 -0.674 0.000 0.905 19 L CB 0.051 41.488 42.059 -1.037 0.000 1.202 19 L HN -0.201 nan 8.230 nan 0.000 0.473 20 P HA 0.095 nan 4.420 nan 0.000 0.275 20 P C 0.631 178.071 177.300 0.235 0.000 1.227 20 P CA -0.406 62.775 63.100 0.135 0.000 0.781 20 P CB 1.169 32.998 31.700 0.216 0.000 0.906 21 S N 2.873 118.692 115.700 0.197 0.000 2.407 21 S HA -0.313 4.157 4.470 0.000 0.000 0.244 21 S C 1.509 176.263 174.600 0.256 0.000 1.077 21 S CA 2.097 60.413 58.200 0.193 0.000 1.159 21 S CB -1.568 61.685 63.200 0.089 0.000 1.045 21 S HN 0.716 nan 8.310 nan 0.000 0.438 22 D N 0.860 121.373 120.400 0.189 0.000 2.271 22 D HA -0.201 4.439 4.640 0.000 0.000 0.207 22 D C 1.661 178.055 176.300 0.156 0.000 0.983 22 D CA 1.032 55.126 54.000 0.155 0.000 0.878 22 D CB -0.535 40.343 40.800 0.129 0.000 0.920 22 D HN 0.502 nan 8.370 nan 0.000 0.479 23 F N 1.304 121.240 119.950 -0.022 0.000 2.095 23 F HA -0.015 4.512 4.527 0.000 0.000 0.298 23 F C 0.536 176.107 175.800 -0.380 0.000 1.104 23 F CA 0.653 58.490 58.000 -0.272 0.000 1.232 23 F CB -0.269 38.379 39.000 -0.587 0.000 0.987 23 F HN -0.278 nan 8.300 nan 0.000 0.475 24 F N 2.501 122.453 119.950 0.003 0.000 2.429 24 F HA 0.300 4.827 4.527 0.000 0.000 0.348 24 F C -1.519 174.216 175.800 -0.108 0.000 1.109 24 F CA -3.093 54.840 58.000 -0.112 0.000 1.232 24 F CB -0.864 38.096 39.000 -0.067 0.000 1.157 24 F HN -0.116 nan 8.300 nan 0.000 0.564 25 P HA 0.120 nan 4.420 nan 0.000 0.279 25 P C -0.600 176.727 177.300 0.046 0.000 1.282 25 P CA -0.572 62.544 63.100 0.027 0.000 0.788 25 P CB 0.603 32.304 31.700 0.002 0.000 1.139 26 S N -0.891 114.816 115.700 0.011 0.000 2.558 26 S HA 0.010 4.480 4.470 0.000 0.000 0.288 26 S C 1.466 176.031 174.600 -0.058 0.000 1.318 26 S CA -0.479 57.712 58.200 -0.015 0.000 1.056 26 S CB -0.266 62.932 63.200 -0.003 0.000 0.853 26 S HN 0.209 nan 8.310 nan 0.000 0.505 27 V N 3.733 123.563 119.914 -0.139 0.000 2.324 27 V HA -0.227 3.893 4.120 0.000 0.000 0.250 27 V C 2.796 178.787 176.094 -0.172 0.000 1.060 27 V CA 2.527 64.650 62.300 -0.296 0.000 1.042 27 V CB -1.283 30.169 31.823 -0.618 0.000 0.650 27 V HN 1.017 nan 8.190 nan 0.000 0.450 28 R N 1.108 121.571 120.500 -0.062 0.000 2.147 28 R HA -0.210 4.130 4.340 0.000 0.000 0.225 28 R C 1.977 178.272 176.300 -0.008 0.000 1.120 28 R CA 2.525 58.626 56.100 0.001 0.000 0.891 28 R CB -1.276 29.044 30.300 0.032 0.000 0.822 28 R HN 0.435 nan 8.270 nan 0.000 0.433 29 D N 0.282 120.681 120.400 -0.001 0.000 2.244 29 D HA -0.205 4.435 4.640 0.000 0.000 0.197 29 D C 1.812 178.118 176.300 0.009 0.000 1.006 29 D CA 1.311 55.314 54.000 0.005 0.000 0.888 29 D CB -0.107 40.697 40.800 0.006 0.000 0.912 29 D HN 0.238 nan 8.370 nan 0.000 0.452 30 L N 0.173 121.393 121.223 -0.005 0.000 1.973 30 L HA -0.127 4.213 4.340 0.000 0.000 0.208 30 L C 2.691 179.564 176.870 0.005 0.000 1.073 30 L CA 0.935 55.781 54.840 0.010 0.000 0.746 30 L CB -0.994 41.054 42.059 -0.018 0.000 0.891 30 L HN 0.125 nan 8.230 nan 0.000 0.433 31 L N -0.291 120.917 121.223 -0.024 0.000 1.963 31 L HA -0.332 4.008 4.340 0.000 0.000 0.220 31 L C 2.330 179.214 176.870 0.025 0.000 1.076 31 L CA 1.725 56.567 54.840 0.004 0.000 0.772 31 L CB -0.917 41.151 42.059 0.015 0.000 0.892 31 L HN 0.283 nan 8.230 nan 0.000 0.435 32 D N -0.206 120.207 120.400 0.021 0.000 2.204 32 D HA -0.211 4.429 4.640 0.000 0.000 0.189 32 D C 2.133 178.445 176.300 0.021 0.000 1.006 32 D CA 2.245 56.258 54.000 0.021 0.000 0.855 32 D CB -0.450 40.360 40.800 0.016 0.000 0.946 32 D HN 0.323 nan 8.370 nan 0.000 0.448 33 T N 0.199 114.769 114.554 0.026 0.000 2.803 33 T HA -0.124 4.226 4.350 0.000 0.000 0.269 33 T C 1.920 176.660 174.700 0.067 0.000 1.052 33 T CA 1.512 63.632 62.100 0.033 0.000 1.136 33 T CB -0.397 68.500 68.868 0.047 0.000 0.864 33 T HN 0.251 nan 8.240 nan 0.000 0.467 34 A N 1.323 124.197 122.820 0.089 0.000 1.845 34 A HA -0.103 4.217 4.320 0.000 0.000 0.215 34 A C 2.607 180.256 177.584 0.108 0.000 1.195 34 A CA 2.082 54.211 52.037 0.153 0.000 0.616 34 A CB -1.239 17.809 19.000 0.079 0.000 0.832 34 A HN 0.445 nan 8.150 nan 0.000 0.443 35 S N -0.575 115.157 115.700 0.052 0.000 2.382 35 S HA -0.033 4.437 4.470 0.000 0.000 0.228 35 S C 2.129 176.722 174.600 -0.012 0.000 1.027 35 S CA 1.479 59.694 58.200 0.025 0.000 0.991 35 S CB -0.497 62.718 63.200 0.024 0.000 0.823 35 S HN 0.820 nan 8.310 nan 0.000 0.469 36 A N 1.001 123.808 122.820 -0.021 0.000 1.940 36 A HA 0.055 4.375 4.320 0.000 0.000 0.219 36 A C 1.447 178.954 177.584 -0.128 0.000 1.176 36 A CA 1.600 53.603 52.037 -0.057 0.000 0.631 36 A CB -0.462 18.511 19.000 -0.046 0.000 0.814 36 A HN 0.798 nan 8.150 nan 0.000 0.446 37 L N -7.291 113.809 121.223 -0.204 0.000 3.320 37 L HA 0.648 4.988 4.340 0.000 0.000 0.331 37 L C -0.169 176.139 176.870 -0.938 0.000 1.306 37 L CA -0.364 54.187 54.840 -0.481 0.000 0.892 37 L CB 0.210 41.944 42.059 -0.541 0.000 1.337 37 L HN 0.058 nan 8.230 nan 0.000 0.604 38 Y N -1.594 118.667 120.300 -0.065 0.000 2.937 38 Y HA 0.129 4.679 4.550 0.000 0.000 0.316 38 Y C 1.980 177.836 175.900 -0.073 0.000 0.925 38 Y CA -0.469 57.574 58.100 -0.096 0.000 1.110 38 Y CB -0.031 38.315 38.460 -0.190 0.000 1.436 38 Y HN 0.186 nan 8.280 nan 0.000 0.573 39 R N 1.762 122.289 120.500 0.045 0.000 2.196 39 R HA -0.303 4.037 4.340 0.000 0.000 0.227 39 R C 1.972 178.296 176.300 0.040 0.000 1.108 39 R CA 2.785 58.906 56.100 0.035 0.000 0.884 39 R CB -0.386 29.921 30.300 0.011 0.000 0.839 39 R HN 0.299 nan 8.270 nan 0.000 0.431 40 E N -0.224 119.991 120.200 0.025 0.000 2.164 40 E HA -0.356 3.994 4.350 0.000 0.000 0.233 40 E C 1.741 178.378 176.600 0.062 0.000 1.073 40 E CA 2.742 59.161 56.400 0.032 0.000 0.941 40 E CB -0.650 29.061 29.700 0.019 0.000 0.820 40 E HN 0.545 nan 8.360 nan 0.000 0.486 41 A N 0.279 123.159 122.820 0.101 0.000 1.852 41 A HA -0.253 4.067 4.320 0.000 0.000 0.217 41 A C 2.439 180.113 177.584 0.150 0.000 1.215 41 A CA 2.282 54.422 52.037 0.172 0.000 0.641 41 A CB -1.290 17.905 19.000 0.326 0.000 0.838 41 A HN 0.401 nan 8.150 nan 0.000 0.450 42 L N -0.529 120.756 121.223 0.102 0.000 2.054 42 L HA -0.336 4.004 4.340 0.000 0.000 0.220 42 L C 2.751 179.658 176.870 0.062 0.000 1.081 42 L CA 2.195 57.071 54.840 0.060 0.000 0.780 42 L CB -0.833 41.237 42.059 0.018 0.000 0.893 42 L HN 0.531 nan 8.230 nan 0.000 0.438 43 E N -0.101 120.129 120.200 0.051 0.000 2.017 43 E HA -0.138 4.212 4.350 0.000 0.000 0.193 43 E C 1.315 177.936 176.600 0.035 0.000 0.997 43 E CA 0.938 57.361 56.400 0.038 0.000 0.804 43 E CB -0.322 29.395 29.700 0.029 0.000 0.757 43 E HN 0.510 nan 8.360 nan 0.000 0.448 44 S N 2.305 118.028 115.700 0.038 0.000 2.513 44 S HA -0.099 4.371 4.470 0.000 0.000 0.288 44 S C -1.459 173.145 174.600 0.007 0.000 1.300 44 S CA -0.217 57.998 58.200 0.025 0.000 1.027 44 S CB 0.445 63.668 63.200 0.039 0.000 0.780 44 S HN -0.023 nan 8.310 nan 0.000 0.492 45 P HA 0.227 nan 4.420 nan 0.000 0.253 45 P C -0.400 176.833 177.300 -0.111 0.000 1.260 45 P CA 0.165 63.229 63.100 -0.060 0.000 0.800 45 P CB 0.069 31.736 31.700 -0.054 0.000 1.162 46 E N 0.938 121.100 120.200 -0.063 0.000 2.130 46 E HA 0.170 4.520 4.350 0.000 0.000 0.284 46 E C -0.176 176.403 176.600 -0.034 0.000 1.018 46 E CA -0.689 55.667 56.400 -0.073 0.000 0.817 46 E CB -0.034 29.657 29.700 -0.014 0.000 1.078 46 E HN 0.383 nan 8.360 nan 0.000 0.396 47 H N 0.774 119.851 119.070 0.012 0.000 3.001 47 H HA -0.002 4.554 4.556 0.000 0.000 0.334 47 H C 0.646 175.960 175.328 -0.024 0.000 1.034 47 H CA -0.090 55.966 56.048 0.014 0.000 1.420 47 H CB 0.579 30.342 29.762 0.002 0.000 1.405 47 H HN 0.505 nan 8.280 nan 0.000 0.593 48 C N 1.416 120.752 119.300 0.059 0.000 3.019 48 C HA 0.225 4.685 4.460 0.000 0.000 0.295 48 C C -0.041 174.772 174.990 -0.295 0.000 1.256 48 C CA 0.565 59.464 59.018 -0.198 0.000 1.706 48 C CB -0.752 26.706 27.740 -0.470 0.000 2.153 48 C HN 0.932 nan 8.230 nan 0.000 0.618 49 S N -0.914 114.706 115.700 -0.134 0.000 2.678 49 S HA 0.191 4.661 4.470 0.000 0.000 0.290 49 S C -2.613 172.048 174.600 0.101 0.000 1.047 49 S CA -0.541 57.647 58.200 -0.019 0.000 0.851 49 S CB 0.690 63.892 63.200 0.004 0.000 1.058 49 S HN -0.135 nan 8.310 nan 0.000 0.451 50 P HA -0.214 nan 4.420 nan 0.000 0.218 50 P C 1.053 178.544 177.300 0.319 0.000 1.146 50 P CA 1.479 64.626 63.100 0.077 0.000 0.813 50 P CB -0.220 31.373 31.700 -0.178 0.000 0.778 51 H N -0.474 118.839 119.070 0.405 0.000 2.256 51 H HA -0.106 4.450 4.556 0.000 0.000 0.299 51 H C 2.345 177.635 175.328 -0.063 0.000 1.071 51 H CA 1.431 57.533 56.048 0.090 0.000 1.280 51 H CB -1.038 28.787 29.762 0.105 0.000 1.370 51 H HN 0.357 nan 8.280 nan 0.000 0.490 52 H N -0.224 118.865 119.070 0.032 0.000 2.267 52 H HA -0.165 4.391 4.556 0.000 0.000 0.291 52 H C 2.232 177.534 175.328 -0.044 0.000 1.094 52 H CA 1.718 57.744 56.048 -0.035 0.000 1.227 52 H CB -0.142 29.631 29.762 0.018 0.000 1.351 52 H HN 0.288 nan 8.280 nan 0.000 0.483 53 T N 0.753 115.399 114.554 0.154 0.000 2.531 53 T HA -0.317 4.033 4.350 0.000 0.000 0.261 53 T C 2.280 176.985 174.700 0.008 0.000 1.141 53 T CA 1.841 63.994 62.100 0.089 0.000 1.176 53 T CB -0.790 68.128 68.868 0.083 0.000 0.863 53 T HN 0.547 nan 8.240 nan 0.000 0.424 54 A N 1.268 124.055 122.820 -0.055 0.000 1.896 54 A HA -0.179 4.141 4.320 0.000 0.000 0.220 54 A C 2.263 179.763 177.584 -0.139 0.000 1.206 54 A CA 2.199 54.150 52.037 -0.143 0.000 0.647 54 A CB -1.162 17.577 19.000 -0.435 0.000 0.828 54 A HN 0.432 nan 8.150 nan 0.000 0.455 55 L N -0.087 120.993 121.223 -0.238 0.000 1.997 55 L HA -0.258 4.082 4.340 0.000 0.000 0.216 55 L C 2.525 179.382 176.870 -0.023 0.000 1.074 55 L CA 2.598 57.378 54.840 -0.100 0.000 0.763 55 L CB -0.856 41.108 42.059 -0.159 0.000 0.890 55 L HN 0.486 nan 8.230 nan 0.000 0.434 56 R N -0.876 119.615 120.500 -0.014 0.000 2.113 56 R HA -0.195 4.145 4.340 0.000 0.000 0.231 56 R C 2.151 178.475 176.300 0.039 0.000 1.129 56 R CA 1.783 57.897 56.100 0.023 0.000 0.915 56 R CB -0.960 29.363 30.300 0.039 0.000 0.837 56 R HN 0.444 nan 8.270 nan 0.000 0.430 57 Q N 0.300 120.122 119.800 0.037 0.000 2.182 57 Q HA -0.278 4.062 4.340 0.000 0.000 0.213 57 Q C 2.163 178.201 176.000 0.063 0.000 1.000 57 Q CA 2.276 58.106 55.803 0.046 0.000 0.889 57 Q CB -0.499 28.263 28.738 0.040 0.000 0.932 57 Q HN 0.513 nan 8.270 nan 0.000 0.415 58 A N 0.506 123.367 122.820 0.068 0.000 1.855 58 A HA -0.077 4.243 4.320 0.000 0.000 0.213 58 A C 2.204 179.864 177.584 0.128 0.000 1.195 58 A CA 0.850 52.947 52.037 0.099 0.000 0.610 58 A CB -0.662 18.401 19.000 0.106 0.000 0.837 58 A HN 0.265 nan 8.150 nan 0.000 0.444 59 I N -0.138 120.492 120.570 0.101 0.000 2.290 59 I HA -0.341 3.829 4.170 0.000 0.000 0.253 59 I C 2.352 178.571 176.117 0.170 0.000 1.112 59 I CA 1.308 62.682 61.300 0.124 0.000 1.377 59 I CB -0.190 37.859 38.000 0.081 0.000 1.060 59 I HN 0.331 nan 8.210 nan 0.000 0.428 60 L N -1.225 120.072 121.223 0.123 0.000 2.049 60 L HA -0.217 4.123 4.340 0.000 0.000 0.203 60 L C 2.671 179.606 176.870 0.110 0.000 1.074 60 L CA 1.009 55.912 54.840 0.104 0.000 0.749 60 L CB -0.541 41.557 42.059 0.066 0.000 0.907 60 L HN 0.399 nan 8.230 nan 0.000 0.439 61 C N -0.096 119.272 119.300 0.113 0.000 2.396 61 C HA -0.276 4.184 4.460 0.000 0.000 0.277 61 C C 2.741 177.812 174.990 0.136 0.000 1.231 61 C CA 0.800 59.877 59.018 0.098 0.000 1.775 61 C CB -1.103 26.700 27.740 0.105 0.000 2.036 61 C HN 0.765 nan 8.230 nan 0.000 0.484 62 W N 1.131 122.434 121.300 0.006 0.000 2.335 62 W HA -0.051 4.609 4.660 0.000 0.000 0.311 62 W C 2.150 178.672 176.519 0.006 0.000 1.213 62 W CA 1.471 58.819 57.345 0.004 0.000 1.274 62 W CB -0.854 28.613 29.460 0.011 0.000 1.148 62 W HN 0.464 nan 8.180 nan 0.000 0.498 63 G N 0.600 109.398 108.800 -0.003 0.000 2.446 63 G HA2 -0.344 3.616 3.960 0.000 0.000 0.217 63 G HA3 -0.344 3.616 3.960 0.000 0.000 0.217 63 G C 1.255 176.029 174.900 -0.210 0.000 1.168 63 G CA 1.297 46.316 45.100 -0.135 0.000 0.771 63 G HN 0.178 nan 8.290 nan 0.000 0.551 64 E N 0.247 120.368 120.200 -0.133 0.000 2.130 64 E HA -0.082 4.268 4.350 0.000 0.000 0.196 64 E C 2.639 179.116 176.600 -0.205 0.000 0.998 64 E CA 0.337 56.658 56.400 -0.131 0.000 0.806 64 E CB -0.383 29.267 29.700 -0.082 0.000 0.738 64 E HN 0.341 nan 8.360 nan 0.000 0.459 65 L N -0.528 120.510 121.223 -0.308 0.000 2.056 65 L HA -0.156 4.184 4.340 0.000 0.000 0.207 65 L C 2.217 178.817 176.870 -0.450 0.000 1.078 65 L CA 1.079 55.684 54.840 -0.392 0.000 0.749 65 L CB -0.609 41.112 42.059 -0.563 0.000 0.901 65 L HN 0.250 nan 8.230 nan 0.000 0.433 66 M N -0.334 118.903 119.600 -0.606 0.000 2.108 66 M HA -0.174 4.306 4.480 0.000 0.000 0.261 66 M C 2.290 178.469 176.300 -0.202 0.000 1.066 66 M CA 1.880 56.923 55.300 -0.429 0.000 1.107 66 M CB -1.278 31.092 32.600 -0.383 0.000 1.356 66 M HN 0.146 nan 8.290 nan 0.000 0.406 67 T N 0.484 114.939 114.554 -0.165 0.000 2.737 67 T HA -0.098 4.252 4.350 0.000 0.000 0.265 67 T C 1.760 176.435 174.700 -0.041 0.000 1.038 67 T CA 1.290 63.348 62.100 -0.071 0.000 1.144 67 T CB -0.485 68.344 68.868 -0.066 0.000 0.866 67 T HN 0.373 nan 8.240 nan 0.000 0.434 68 L N 1.530 122.688 121.223 -0.108 0.000 2.103 68 L HA -0.170 4.170 4.340 0.000 0.000 0.215 68 L C 2.391 179.278 176.870 0.028 0.000 1.080 68 L CA 2.127 56.907 54.840 -0.099 0.000 0.764 68 L CB -0.908 41.076 42.059 -0.124 0.000 0.890 68 L HN 0.229 nan 8.230 nan 0.000 0.435 69 A N -1.595 121.218 122.820 -0.012 0.000 1.825 69 A HA -0.190 4.130 4.320 0.000 0.000 0.214 69 A C 2.300 179.938 177.584 0.090 0.000 1.206 69 A CA 2.177 54.233 52.037 0.032 0.000 0.609 69 A CB -1.471 17.508 19.000 -0.036 0.000 0.851 69 A HN 0.446 nan 8.150 nan 0.000 0.445 70 T N -1.542 113.046 114.554 0.056 0.000 2.792 70 T HA -0.239 4.111 4.350 0.000 0.000 0.268 70 T C 1.390 176.181 174.700 0.153 0.000 1.059 70 T CA 1.974 64.119 62.100 0.076 0.000 1.136 70 T CB -0.334 68.563 68.868 0.048 0.000 0.846 70 T HN 0.693 nan 8.240 nan 0.000 0.489 71 W N -0.016 121.263 121.300 -0.034 0.000 2.481 71 W HA 0.083 4.743 4.660 0.000 0.000 0.293 71 W C 1.957 178.465 176.519 -0.019 0.000 1.201 71 W CA -0.076 57.255 57.345 -0.024 0.000 1.328 71 W CB -0.289 29.155 29.460 -0.026 0.000 1.112 71 W HN -0.137 nan 8.180 nan 0.000 0.546 72 V N 1.903 122.196 119.914 0.633 0.000 2.828 72 V HA -0.193 3.927 4.120 0.000 0.000 0.260 72 V C 2.176 178.308 176.094 0.062 0.000 1.101 72 V CA 2.006 64.548 62.300 0.404 0.000 1.123 72 V CB -1.154 30.857 31.823 0.312 0.000 0.704 72 V HN 0.422 nan 8.190 nan 0.000 0.493 73 G N 0.282 109.113 108.800 0.051 0.000 2.616 73 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 73 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 73 G C 0.855 175.692 174.900 -0.104 0.000 1.284 73 G CA 0.544 45.635 45.100 -0.015 0.000 0.823 73 G HN 0.624 nan 8.290 nan 0.000 0.569 74 N N 1.461 120.081 118.700 -0.134 0.000 2.683 74 N HA 0.126 4.866 4.740 0.000 0.000 0.256 74 N C 0.258 175.545 175.510 -0.372 0.000 1.270 74 N CA -0.193 52.741 53.050 -0.192 0.000 0.954 74 N CB 0.169 38.574 38.487 -0.136 0.000 1.289 74 N HN 0.215 nan 8.380 nan 0.000 0.508 75 N N -0.431 117.991 118.700 -0.464 0.000 2.143 75 N HA 0.041 4.781 4.740 0.000 0.000 0.294 75 N C -0.478 174.743 175.510 -0.482 0.000 0.929 75 N CA -0.127 52.497 53.050 -0.711 0.000 0.723 75 N CB 0.550 37.990 38.487 -1.744 0.000 1.981 75 N HN 0.057 nan 8.380 nan 0.000 0.854 76 L N 2.214 123.235 121.223 -0.337 0.000 2.417 76 L HA 0.165 4.505 4.340 0.000 0.000 0.268 76 L C 1.357 178.162 176.870 -0.108 0.000 1.158 76 L CA 0.714 55.467 54.840 -0.145 0.000 0.819 76 L CB 1.134 43.179 42.059 -0.024 0.000 1.112 76 L HN 0.069 nan 8.230 nan 0.000 0.458 77 E N 1.011 121.170 120.200 -0.068 0.000 2.205 77 E HA 0.001 4.351 4.350 0.000 0.000 0.219 77 E C -0.380 176.201 176.600 -0.031 0.000 0.948 77 E CA 0.166 56.533 56.400 -0.054 0.000 0.993 77 E CB -0.355 29.315 29.700 -0.050 0.000 1.441 77 E HN 0.677 nan 8.360 nan 0.000 0.511 78 D N 2.562 122.950 120.400 -0.020 0.000 3.465 78 D HA -0.117 4.523 4.640 0.000 0.000 0.252 78 D C -1.758 174.538 176.300 -0.007 0.000 1.399 78 D CA -0.491 53.502 54.000 -0.011 0.000 0.946 78 D CB 0.506 41.303 40.800 -0.005 0.000 1.183 78 D HN -0.065 nan 8.370 nan 0.000 0.622 79 P HA -0.313 nan 4.420 nan 0.000 0.218 79 P C 1.299 178.602 177.300 0.005 0.000 1.165 79 P CA 2.732 65.830 63.100 -0.003 0.000 0.922 79 P CB -0.194 31.504 31.700 -0.003 0.000 0.794 80 A N -0.354 122.470 122.820 0.006 0.000 1.985 80 A HA -0.316 4.004 4.320 0.000 0.000 0.223 80 A C 2.367 179.960 177.584 0.015 0.000 1.189 80 A CA 3.275 55.318 52.037 0.010 0.000 0.658 80 A CB -1.657 17.348 19.000 0.007 0.000 0.820 80 A HN 0.458 nan 8.150 nan 0.000 0.464 81 S N 0.078 115.786 115.700 0.013 0.000 2.412 81 S HA -0.095 4.375 4.470 0.000 0.000 0.223 81 S C 1.888 176.505 174.600 0.028 0.000 1.048 81 S CA 0.757 58.968 58.200 0.018 0.000 0.954 81 S CB -0.516 62.692 63.200 0.013 0.000 0.840 81 S HN 0.756 nan 8.310 nan 0.000 0.503 82 R N 1.839 122.352 120.500 0.023 0.000 2.261 82 R HA -0.050 4.290 4.340 0.000 0.000 0.236 82 R C 0.883 177.208 176.300 0.040 0.000 1.141 82 R CA 1.911 58.030 56.100 0.031 0.000 1.001 82 R CB -0.713 29.590 30.300 0.006 0.000 0.866 82 R HN 0.291 nan 8.270 nan 0.000 0.468 83 D N 0.018 120.438 120.400 0.035 0.000 2.277 83 D HA -0.005 4.635 4.640 0.000 0.000 0.209 83 D C 1.657 177.990 176.300 0.054 0.000 0.970 83 D CA 0.415 54.440 54.000 0.041 0.000 0.874 83 D CB -0.105 40.714 40.800 0.031 0.000 0.982 83 D HN 0.106 nan 8.370 nan 0.000 0.504 84 L N 0.667 121.919 121.223 0.048 0.000 2.013 84 L HA -0.162 4.178 4.340 0.000 0.000 0.212 84 L C 2.369 179.290 176.870 0.086 0.000 1.073 84 L CA 1.266 56.139 54.840 0.055 0.000 0.753 84 L CB -0.616 41.461 42.059 0.030 0.000 0.890 84 L HN -0.083 nan 8.230 nan 0.000 0.432 85 V N -1.511 118.452 119.914 0.081 0.000 2.223 85 V HA -0.289 3.831 4.120 0.000 0.000 0.244 85 V C 2.413 178.587 176.094 0.135 0.000 1.045 85 V CA 1.696 64.063 62.300 0.112 0.000 1.000 85 V CB -0.225 31.658 31.823 0.100 0.000 0.635 85 V HN 0.237 nan 8.190 nan 0.000 0.445 86 V N 0.487 120.460 119.914 0.098 0.000 2.527 86 V HA -0.309 3.811 4.120 0.000 0.000 0.255 86 V C 2.169 178.315 176.094 0.086 0.000 1.081 86 V CA 2.473 64.822 62.300 0.081 0.000 1.092 86 V CB -0.886 30.974 31.823 0.062 0.000 0.673 86 V HN 0.595 nan 8.190 nan 0.000 0.470 87 N N -1.634 117.128 118.700 0.104 0.000 2.290 87 N HA -0.079 4.661 4.740 0.000 0.000 0.179 87 N C 1.594 177.178 175.510 0.123 0.000 1.016 87 N CA 0.788 53.899 53.050 0.101 0.000 0.871 87 N CB -0.314 38.228 38.487 0.092 0.000 0.987 87 N HN 0.561 nan 8.380 nan 0.000 0.431 88 Y N 1.282 121.604 120.300 0.036 0.000 2.081 88 Y HA -0.217 4.333 4.550 0.000 0.000 0.280 88 Y C 2.090 178.019 175.900 0.047 0.000 1.163 88 Y CA 1.260 59.381 58.100 0.036 0.000 1.135 88 Y CB -0.679 37.797 38.460 0.026 0.000 0.970 88 Y HN -0.169 nan 8.280 nan 0.000 0.498 89 V N 0.726 120.681 119.914 0.068 0.000 2.214 89 V HA -0.419 3.701 4.120 0.000 0.000 0.247 89 V C 1.994 178.091 176.094 0.004 0.000 1.051 89 V CA 2.560 64.848 62.300 -0.021 0.000 1.003 89 V CB -0.939 30.873 31.823 -0.018 0.000 0.635 89 V HN 0.454 nan 8.190 nan 0.000 0.447 90 N N -1.398 117.335 118.700 0.055 0.000 2.417 90 N HA -0.145 4.595 4.740 0.000 0.000 0.187 90 N C 1.419 177.000 175.510 0.119 0.000 1.027 90 N CA 1.727 54.859 53.050 0.136 0.000 0.891 90 N CB 0.010 38.561 38.487 0.107 0.000 0.956 90 N HN 0.555 nan 8.380 nan 0.000 0.442 91 T N -1.099 113.469 114.554 0.023 0.000 3.518 91 T HA 0.125 4.475 4.350 0.000 0.000 0.211 91 T C 1.250 175.894 174.700 -0.094 0.000 0.940 91 T CA -0.177 61.914 62.100 -0.015 0.000 1.307 91 T CB -0.186 68.680 68.868 -0.003 0.000 1.392 91 T HN 0.144 nan 8.240 nan 0.000 0.382 92 N N 1.799 120.376 118.700 -0.205 0.000 2.011 92 N HA -0.138 4.602 4.740 0.000 0.000 0.199 92 N C 2.056 177.411 175.510 -0.258 0.000 1.047 92 N CA 1.428 54.317 53.050 -0.268 0.000 0.863 92 N CB -0.357 37.855 38.487 -0.459 0.000 1.056 92 N HN 0.258 nan 8.380 nan 0.000 0.427 93 M N 0.860 120.237 119.600 -0.372 0.000 2.106 93 M HA -0.127 4.353 4.480 0.000 0.000 0.259 93 M C 2.444 178.774 176.300 0.049 0.000 1.068 93 M CA 1.673 56.884 55.300 -0.148 0.000 1.100 93 M CB -0.696 31.825 32.600 -0.132 0.000 1.351 93 M HN 0.306 nan 8.290 nan 0.000 0.404 94 G N 0.492 109.357 108.800 0.108 0.000 2.480 94 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 94 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 94 G C 1.431 176.241 174.900 -0.150 0.000 1.200 94 G CA 0.980 46.130 45.100 0.083 0.000 0.782 94 G HN 0.466 nan 8.290 nan 0.000 0.554 95 L N 0.269 121.403 121.223 -0.149 0.000 2.034 95 L HA -0.206 4.134 4.340 0.000 0.000 0.217 95 L C 2.865 179.555 176.870 -0.300 0.000 1.077 95 L CA 2.501 57.199 54.840 -0.237 0.000 0.769 95 L CB -0.303 41.639 42.059 -0.194 0.000 0.890 95 L HN 0.197 nan 8.230 nan 0.000 0.435 96 K N -0.446 119.837 120.400 -0.194 0.000 1.978 96 K HA -0.219 4.101 4.320 0.000 0.000 0.214 96 K C 1.965 178.475 176.600 -0.149 0.000 1.049 96 K CA 1.961 58.153 56.287 -0.160 0.000 0.939 96 K CB -0.386 32.071 32.500 -0.070 0.000 0.721 96 K HN 0.178 nan 8.250 nan 0.000 0.441 97 I N 1.828 122.336 120.570 -0.104 0.000 2.229 97 I HA -0.350 3.820 4.170 0.000 0.000 0.250 97 I C 2.097 178.095 176.117 -0.198 0.000 1.096 97 I CA 1.481 62.705 61.300 -0.126 0.000 1.358 97 I CB -0.391 37.473 38.000 -0.226 0.000 1.047 97 I HN 0.175 nan 8.210 nan 0.000 0.422 98 R N -0.443 119.884 120.500 -0.288 0.000 2.082 98 R HA -0.221 4.119 4.340 0.000 0.000 0.234 98 R C 2.166 178.403 176.300 -0.105 0.000 1.136 98 R CA 1.738 57.696 56.100 -0.238 0.000 0.935 98 R CB -0.790 29.309 30.300 -0.335 0.000 0.842 98 R HN 0.491 nan 8.270 nan 0.000 0.430 99 Q N 0.473 120.030 119.800 -0.404 0.000 1.978 99 Q HA -0.252 4.088 4.340 0.000 0.000 0.211 99 Q C 2.205 178.424 176.000 0.364 0.000 1.013 99 Q CA 1.868 57.665 55.803 -0.010 0.000 0.869 99 Q CB -0.359 28.325 28.738 -0.090 0.000 0.953 99 Q HN 0.117 nan 8.270 nan 0.000 0.415 100 L N 0.641 121.983 121.223 0.198 0.000 1.987 100 L HA -0.291 4.049 4.340 0.000 0.000 0.230 100 L C 2.235 179.209 176.870 0.173 0.000 1.089 100 L CA 1.859 56.784 54.840 0.142 0.000 0.802 100 L CB -1.069 41.030 42.059 0.067 0.000 0.905 100 L HN 0.360 nan 8.230 nan 0.000 0.441 101 L N -2.486 118.821 121.223 0.140 0.000 2.081 101 L HA -0.298 4.043 4.340 0.000 0.000 0.212 101 L C 2.342 179.329 176.870 0.195 0.000 1.080 101 L CA 1.927 56.842 54.840 0.124 0.000 0.754 101 L CB -0.728 41.353 42.059 0.037 0.000 0.893 101 L HN 0.575 nan 8.230 nan 0.000 0.433 102 W N 0.624 121.999 121.300 0.125 0.000 2.376 102 W HA -0.272 4.388 4.660 0.000 0.000 0.324 102 W C 2.547 179.117 176.519 0.085 0.000 1.191 102 W CA 1.341 58.778 57.345 0.154 0.000 1.282 102 W CB -0.858 28.825 29.460 0.372 0.000 1.185 102 W HN 0.048 nan 8.180 nan 0.000 0.458 103 F N 1.176 121.360 119.950 0.390 0.000 2.106 103 F HA -0.408 4.119 4.527 0.000 0.000 0.299 103 F C 2.515 178.115 175.800 -0.333 0.000 1.082 103 F CA 2.762 60.723 58.000 -0.065 0.000 1.244 103 F CB -0.934 38.218 39.000 0.253 0.000 0.997 103 F HN 0.023 nan 8.300 nan 0.000 0.486 104 H N 0.263 119.255 119.070 -0.131 0.000 2.290 104 H HA -0.048 4.508 4.556 0.000 0.000 0.306 104 H C 2.682 177.724 175.328 -0.477 0.000 1.049 104 H CA 1.814 57.685 56.048 -0.294 0.000 1.288 104 H CB -1.051 28.640 29.762 -0.118 0.000 1.406 104 H HN 0.227 nan 8.280 nan 0.000 0.515 105 I N 0.652 121.090 120.570 -0.220 0.000 2.188 105 I HA -0.393 3.777 4.170 0.000 0.000 0.246 105 I C 2.427 178.324 176.117 -0.367 0.000 1.033 105 I CA 1.689 62.793 61.300 -0.326 0.000 1.307 105 I CB -0.590 37.321 38.000 -0.149 0.000 1.005 105 I HN 0.144 nan 8.210 nan 0.000 0.421 106 S N -0.104 115.278 115.700 -0.529 0.000 2.356 106 S HA -0.181 4.289 4.470 0.000 0.000 0.223 106 S C 2.146 176.496 174.600 -0.417 0.000 1.032 106 S CA 1.572 59.431 58.200 -0.569 0.000 1.005 106 S CB -0.394 62.052 63.200 -1.256 0.000 0.867 106 S HN 0.493 nan 8.310 nan 0.000 0.449 107 C N 1.472 120.364 119.300 -0.680 0.000 2.413 107 C HA -0.014 4.446 4.460 0.000 0.000 0.276 107 C C 2.428 177.147 174.990 -0.452 0.000 1.236 107 C CA 0.449 59.091 59.018 -0.627 0.000 1.735 107 C CB -1.477 25.631 27.740 -1.054 0.000 2.031 107 C HN 0.534 nan 8.230 nan 0.000 0.474 108 L N 0.497 121.408 121.223 -0.519 0.000 2.447 108 L HA -0.136 4.204 4.340 0.000 0.000 0.225 108 L C 1.788 178.579 176.870 -0.132 0.000 1.148 108 L CA 1.655 56.259 54.840 -0.393 0.000 0.808 108 L CB -0.715 40.873 42.059 -0.785 0.000 0.928 108 L HN 0.565 nan 8.230 nan 0.000 0.448 109 T N -3.172 111.356 114.554 -0.042 0.000 3.043 109 T HA 0.153 4.503 4.350 0.000 0.000 0.272 109 T C 0.622 175.136 174.700 -0.309 0.000 0.990 109 T CA -0.134 61.937 62.100 -0.049 0.000 0.897 109 T CB 0.290 69.174 68.868 0.026 0.000 1.111 109 T HN 0.075 nan 8.240 nan 0.000 0.529 110 F N 0.945 120.791 119.950 -0.173 0.000 2.964 110 F HA 0.504 5.031 4.527 0.000 0.000 0.371 110 F C 1.097 176.825 175.800 -0.120 0.000 1.026 110 F CA -0.376 57.545 58.000 -0.131 0.000 1.106 110 F CB 0.591 39.501 39.000 -0.151 0.000 1.135 110 F HN 0.219 nan 8.300 nan 0.000 0.557 111 G N 1.240 110.059 108.800 0.032 0.000 3.209 111 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 111 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 111 G C 0.368 175.253 174.900 -0.025 0.000 1.065 111 G CA -0.243 44.844 45.100 -0.021 0.000 0.812 111 G HN 0.262 nan 8.290 nan 0.000 0.573 112 R N 0.762 121.252 120.500 -0.016 0.000 2.224 112 R HA -0.278 4.062 4.340 0.000 0.000 0.255 112 R C 2.400 178.767 176.300 0.112 0.000 1.130 112 R CA 2.844 59.005 56.100 0.102 0.000 0.957 112 R CB -0.187 30.288 30.300 0.292 0.000 0.907 112 R HN 0.667 nan 8.270 nan 0.000 0.446 113 E N -0.427 119.837 120.200 0.106 0.000 2.002 113 E HA -0.174 4.176 4.350 0.000 0.000 0.205 113 E C 2.043 178.703 176.600 0.100 0.000 1.020 113 E CA 2.187 58.650 56.400 0.105 0.000 0.856 113 E CB -0.932 28.821 29.700 0.088 0.000 0.788 113 E HN 0.358 nan 8.360 nan 0.000 0.477 114 T N 1.201 115.809 114.554 0.090 0.000 2.685 114 T HA -0.178 4.172 4.350 0.000 0.000 0.268 114 T C 2.053 176.800 174.700 0.080 0.000 1.034 114 T CA 1.708 63.869 62.100 0.102 0.000 1.149 114 T CB -0.495 68.458 68.868 0.142 0.000 0.860 114 T HN -0.041 nan 8.240 nan 0.000 0.449 115 V N 1.355 121.269 119.914 0.000 0.000 2.237 115 V HA -0.151 3.969 4.120 0.000 0.000 0.245 115 V C 2.524 178.710 176.094 0.152 0.000 1.046 115 V CA 1.650 63.912 62.300 -0.063 0.000 1.007 115 V CB -0.729 30.931 31.823 -0.270 0.000 0.638 115 V HN 0.448 nan 8.190 nan 0.000 0.445 116 L N -0.474 120.860 121.223 0.186 0.000 1.990 116 L HA -0.261 4.079 4.340 0.000 0.000 0.213 116 L C 2.585 179.586 176.870 0.219 0.000 1.072 116 L CA 2.009 56.999 54.840 0.251 0.000 0.755 116 L CB -0.836 41.365 42.059 0.236 0.000 0.889 116 L HN 0.396 nan 8.230 nan 0.000 0.432 117 E N -0.628 119.679 120.200 0.177 0.000 2.065 117 E HA -0.322 4.028 4.350 0.000 0.000 0.201 117 E C 2.031 178.740 176.600 0.182 0.000 1.016 117 E CA 2.146 58.637 56.400 0.152 0.000 0.818 117 E CB -0.370 29.407 29.700 0.127 0.000 0.749 117 E HN 0.413 nan 8.360 nan 0.000 0.453 118 Y N 1.428 121.784 120.300 0.092 0.000 2.014 118 Y HA -0.330 4.220 4.550 0.000 0.000 0.272 118 Y C 2.156 178.155 175.900 0.165 0.000 1.164 118 Y CA 1.977 60.145 58.100 0.113 0.000 1.114 118 Y CB -0.498 38.020 38.460 0.095 0.000 0.961 118 Y HN -0.013 nan 8.280 nan 0.000 0.489 119 L N -1.007 120.485 121.223 0.449 0.000 2.034 119 L HA -0.351 3.989 4.340 0.000 0.000 0.217 119 L C 2.442 179.409 176.870 0.163 0.000 1.077 119 L CA 1.728 56.755 54.840 0.311 0.000 0.769 119 L CB -1.068 41.188 42.059 0.328 0.000 0.890 119 L HN 0.207 nan 8.230 nan 0.000 0.435 120 V N -0.941 119.052 119.914 0.132 0.000 2.287 120 V HA -0.308 3.812 4.120 0.000 0.000 0.248 120 V C 2.543 178.643 176.094 0.009 0.000 1.053 120 V CA 2.230 64.570 62.300 0.068 0.000 1.027 120 V CB -0.234 31.627 31.823 0.063 0.000 0.646 120 V HN 0.407 nan 8.190 nan 0.000 0.447 121 S N -0.801 114.887 115.700 -0.019 0.000 2.406 121 S HA -0.127 4.343 4.470 0.000 0.000 0.228 121 S C 1.713 176.245 174.600 -0.114 0.000 1.020 121 S CA 1.373 59.529 58.200 -0.073 0.000 0.965 121 S CB -0.390 62.755 63.200 -0.093 0.000 0.798 121 S HN 0.609 nan 8.310 nan 0.000 0.488 122 F N 2.747 122.499 119.950 -0.330 0.000 2.134 122 F HA -0.003 4.524 4.527 0.000 0.000 0.299 122 F C 2.192 177.958 175.800 -0.058 0.000 1.097 122 F CA 1.142 58.951 58.000 -0.318 0.000 1.264 122 F CB -1.002 37.722 39.000 -0.460 0.000 1.001 122 F HN 0.200 nan 8.300 nan 0.000 0.479 123 G N 0.228 109.123 108.800 0.158 0.000 2.587 123 G HA2 -0.305 3.656 3.960 0.000 0.000 0.217 123 G HA3 -0.305 3.656 3.960 0.000 0.000 0.217 123 G C 1.842 176.635 174.900 -0.179 0.000 1.240 123 G CA 1.414 46.472 45.100 -0.069 0.000 0.794 123 G HN 0.326 nan 8.290 nan 0.000 0.580 124 V N 0.063 119.883 119.914 -0.156 0.000 2.265 124 V HA -0.301 3.819 4.120 0.000 0.000 0.259 124 V C 2.250 178.284 176.094 -0.100 0.000 1.084 124 V CA 2.953 65.177 62.300 -0.126 0.000 1.076 124 V CB -0.484 31.298 31.823 -0.068 0.000 0.680 124 V HN 0.657 nan 8.190 nan 0.000 0.452 125 W N -0.176 120.945 121.300 -0.298 0.000 2.316 125 W HA -0.183 4.477 4.660 0.000 0.000 0.324 125 W C 2.306 178.633 176.519 -0.320 0.000 1.196 125 W CA 2.084 59.233 57.345 -0.326 0.000 1.232 125 W CB -0.704 28.471 29.460 -0.475 0.000 1.191 125 W HN 0.216 nan 8.180 nan 0.000 0.453 126 I N 1.284 121.761 120.570 -0.155 0.000 2.462 126 I HA -0.356 3.814 4.170 0.000 0.000 0.259 126 I C 2.123 178.070 176.117 -0.283 0.000 1.156 126 I CA 1.650 62.746 61.300 -0.341 0.000 1.417 126 I CB -0.323 37.772 38.000 0.159 0.000 1.088 126 I HN 0.135 nan 8.210 nan 0.000 0.442 127 R N -0.161 120.193 120.500 -0.243 0.000 2.313 127 R HA 0.036 4.376 4.340 0.000 0.000 0.199 127 R C 0.032 176.213 176.300 -0.198 0.000 0.958 127 R CA 0.261 56.242 56.100 -0.197 0.000 1.047 127 R CB 0.043 30.189 30.300 -0.257 0.000 0.955 127 R HN 0.151 nan 8.270 nan 0.000 0.481 128 T N 2.866 117.239 114.554 -0.301 0.000 2.767 128 T HA 0.269 4.619 4.350 0.000 0.000 0.284 128 T C -2.561 172.001 174.700 -0.229 0.000 0.973 128 T CA -1.652 60.304 62.100 -0.240 0.000 0.996 128 T CB 1.651 70.353 68.868 -0.277 0.000 0.927 128 T HN -0.011 nan 8.240 nan 0.000 0.456 129 P HA 0.086 nan 4.420 nan 0.000 0.262 129 P C -2.121 175.049 177.300 -0.217 0.000 1.182 129 P CA -1.202 61.832 63.100 -0.111 0.000 0.761 129 P CB 0.314 32.020 31.700 0.010 0.000 0.795 130 P HA -0.289 nan 4.420 nan 0.000 0.218 130 P C 1.504 178.596 177.300 -0.348 0.000 1.154 130 P CA 2.515 65.449 63.100 -0.276 0.000 0.872 130 P CB -0.492 31.083 31.700 -0.208 0.000 0.790 131 A N -1.927 120.580 122.820 -0.521 0.000 2.067 131 A HA -0.239 4.081 4.320 0.000 0.000 0.224 131 A C 1.369 178.350 177.584 -1.006 0.000 1.172 131 A CA 2.129 53.635 52.037 -0.886 0.000 0.662 131 A CB -1.626 16.539 19.000 -1.392 0.000 0.814 131 A HN 0.310 nan 8.150 nan 0.000 0.468 132 Y N -2.478 117.760 120.300 -0.104 0.000 2.499 132 Y HA 0.346 4.896 4.550 0.000 0.000 0.253 132 Y C 0.783 176.608 175.900 -0.126 0.000 1.105 132 Y CA -0.752 57.289 58.100 -0.098 0.000 1.240 132 Y CB -0.068 38.335 38.460 -0.094 0.000 1.289 132 Y HN 0.220 nan 8.280 nan 0.000 0.534 133 R N 3.168 123.594 120.500 -0.123 0.000 2.522 133 R HA 0.182 4.522 4.340 0.000 0.000 0.284 133 R C -2.782 173.482 176.300 -0.061 0.000 1.032 133 R CA -1.300 54.658 56.100 -0.236 0.000 1.049 133 R CB -0.013 29.996 30.300 -0.485 0.000 0.956 133 R HN -0.057 nan 8.270 nan 0.000 0.422 134 P HA 0.059 nan 4.420 nan 0.000 0.272 134 P C -2.065 175.352 177.300 0.195 0.000 1.230 134 P CA -1.128 62.054 63.100 0.138 0.000 0.788 134 P CB 0.383 32.194 31.700 0.184 0.000 0.949 135 P HA -0.237 nan 4.420 nan 0.000 0.209 135 P C -0.050 177.367 177.300 0.196 0.000 1.167 135 P CA 1.777 64.947 63.100 0.118 0.000 0.941 135 P CB -0.133 31.611 31.700 0.072 0.000 0.787 136 N N -0.355 118.436 118.700 0.151 0.000 2.473 136 N HA 0.378 5.118 4.740 0.000 0.000 0.291 136 N C -0.066 175.412 175.510 -0.054 0.000 1.083 136 N CA -0.314 52.790 53.050 0.090 0.000 0.951 136 N CB 1.202 39.700 38.487 0.018 0.000 1.164 136 N HN 0.117 nan 8.380 nan 0.000 0.480 137 A N 2.286 124.885 122.820 -0.368 0.000 2.346 137 A HA 0.437 4.757 4.320 0.000 0.000 0.252 137 A C -2.107 175.011 177.584 -0.776 0.000 1.089 137 A CA -0.859 50.351 52.037 -1.378 0.000 0.797 137 A CB -0.509 17.445 19.000 -1.742 0.000 1.047 137 A HN 0.449 nan 8.150 nan 0.000 0.494 138 P HA 0.304 nan 4.420 nan 0.000 0.281 138 P C -0.462 176.859 177.300 0.035 0.000 1.286 138 P CA 0.096 62.978 63.100 -0.363 0.000 0.772 138 P CB 0.153 31.568 31.700 -0.475 0.000 0.862 139 I N 1.018 121.675 120.570 0.146 0.000 2.532 139 I HA 0.408 4.578 4.170 0.000 0.000 0.292 139 I C 0.037 176.413 176.117 0.431 0.000 1.014 139 I CA -1.380 60.093 61.300 0.287 0.000 1.340 139 I CB 0.934 38.988 38.000 0.091 0.000 1.422 139 I HN 0.113 nan 8.210 nan 0.000 0.528 140 L N 5.021 126.307 121.223 0.105 0.000 2.313 140 L HA 0.439 4.779 4.340 0.000 0.000 0.282 140 L C 0.118 176.909 176.870 -0.132 0.000 1.092 140 L CA 0.845 55.518 54.840 -0.279 0.000 0.831 140 L CB 0.923 42.330 42.059 -1.086 0.000 1.159 140 L HN 0.878 nan 8.230 nan 0.000 0.442 141 S N 1.837 117.575 115.700 0.064 0.000 2.740 141 S HA 0.550 5.020 4.470 0.000 0.000 0.300 141 S C 0.814 175.642 174.600 0.380 0.000 1.147 141 S CA 0.070 58.421 58.200 0.251 0.000 0.871 141 S CB 1.513 64.812 63.200 0.165 0.000 1.173 141 S HN 0.734 nan 8.310 nan 0.000 0.510 142 T N 1.507 116.249 114.554 0.314 0.000 3.043 142 T HA 0.282 4.632 4.350 0.000 0.000 0.263 142 T C 0.683 175.449 174.700 0.110 0.000 1.094 142 T CA 0.651 62.864 62.100 0.189 0.000 1.127 142 T CB -1.225 67.636 68.868 -0.011 0.000 0.905 142 T HN 1.081 nan 8.240 nan 0.000 0.490 143 L N 0.000 121.280 121.223 0.094 0.000 2.949 143 L HA 0.000 4.340 4.340 0.000 0.000 0.249 143 L CA 0.000 54.880 54.840 0.067 0.000 0.813 143 L CB 0.000 42.105 42.059 0.077 0.000 0.961 143 L HN 0.000 nan 8.230 nan 0.000 0.502