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 1gtp_1_R DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTc EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY cVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.105 63.100 0.008 0.000 0.800 1 P CB 0.000 31.703 31.700 0.005 0.000 0.726 2 S N -1.142 114.565 115.700 0.011 0.000 6.462 2 S HA 0.129 nan 4.470 nan 0.000 0.096 2 S C -1.121 173.489 174.600 0.018 0.000 1.299 2 S CA 0.215 58.423 58.200 0.015 0.000 1.233 2 S CB 0.709 63.914 63.200 0.008 0.000 1.853 2 S HN -0.348 7.967 8.310 0.010 0.000 0.591 3 L N 2.433 123.659 121.223 0.005 0.000 2.334 3 L HA 0.227 nan 4.340 nan 0.000 0.275 3 L C -0.297 176.567 176.870 -0.011 0.000 1.036 3 L CA -0.561 54.278 54.840 -0.001 0.000 0.807 3 L CB 1.490 43.528 42.059 -0.035 0.000 1.231 3 L HN -0.212 8.016 8.230 -0.004 0.000 0.438 4 S N 2.680 118.376 115.700 -0.006 0.000 2.614 4 S HA 0.153 nan 4.470 nan 0.000 0.265 4 S C 0.773 175.350 174.600 -0.038 0.000 1.303 4 S CA -0.700 57.498 58.200 -0.004 0.000 1.000 4 S CB 1.291 64.511 63.200 0.032 0.000 0.935 4 S HN 0.289 8.603 8.310 0.007 0.000 0.551 5 K N 2.451 122.836 120.400 -0.025 0.000 2.063 5 K HA -0.375 nan 4.320 nan 0.000 0.208 5 K C 2.314 178.874 176.600 -0.065 0.000 1.048 5 K CA 3.512 59.776 56.287 -0.038 0.000 0.928 5 K CB -0.220 32.269 32.500 -0.018 0.000 0.713 5 K HN 0.699 8.944 8.250 -0.009 0.000 0.442 6 E N -1.155 119.014 120.200 -0.051 0.000 2.031 6 E HA -0.272 nan 4.350 nan 0.000 0.193 6 E C 1.976 178.373 176.600 -0.338 0.000 0.994 6 E CA 2.994 59.347 56.400 -0.080 0.000 0.800 6 E CB -0.863 28.892 29.700 0.092 0.000 0.752 6 E HN 0.138 8.476 8.360 -0.013 0.014 0.447 7 A N -0.835 121.719 122.820 -0.442 0.000 1.892 7 A HA -0.333 nan 4.320 nan 0.000 0.218 7 A C 2.057 179.388 177.584 -0.421 0.000 1.188 7 A CA 3.043 54.676 52.037 -0.672 0.000 0.631 7 A CB -0.937 17.898 19.000 -0.275 0.000 0.822 7 A HN -0.384 7.636 8.150 -0.216 0.000 0.447 8 A N -1.492 121.180 122.820 -0.246 0.000 1.865 8 A HA -0.345 nan 4.320 nan 0.000 0.217 8 A C 2.028 179.520 177.584 -0.154 0.000 1.191 8 A CA 3.070 55.004 52.037 -0.171 0.000 0.623 8 A CB -0.857 18.081 19.000 -0.103 0.000 0.826 8 A HN -0.189 7.845 8.150 -0.193 0.000 0.444 9 L N -1.791 119.348 121.223 -0.139 0.000 1.971 9 L HA -0.518 nan 4.340 nan 0.000 0.215 9 L C 2.305 179.114 176.870 -0.101 0.000 1.072 9 L CA 3.377 58.156 54.840 -0.102 0.000 0.758 9 L CB -0.452 41.563 42.059 -0.073 0.000 0.889 9 L HN -0.115 8.032 8.230 -0.137 0.000 0.433 10 V N -1.252 118.588 119.914 -0.124 0.000 2.287 10 V HA -0.554 nan 4.120 nan 0.000 0.248 10 V C 2.004 178.108 176.094 0.017 0.000 1.053 10 V CA 4.641 66.930 62.300 -0.019 0.000 1.027 10 V CB -1.071 30.751 31.823 -0.002 0.000 0.646 10 V HN 0.144 8.214 8.190 -0.200 0.000 0.447 11 H N -0.297 118.613 119.070 -0.266 0.000 2.319 11 H HA -0.442 nan 4.556 nan 0.000 0.299 11 H C 1.915 177.132 175.328 -0.185 0.000 1.092 11 H CA 3.813 59.623 56.048 -0.396 0.000 1.302 11 H CB -0.113 29.115 29.762 -0.891 0.000 1.373 11 H HN 0.113 8.260 8.280 -0.221 0.000 0.497 12 E N -0.876 119.144 120.200 -0.300 0.000 2.058 12 E HA -0.479 nan 4.350 nan 0.000 0.194 12 E C 2.314 178.800 176.600 -0.191 0.000 0.997 12 E CA 3.030 59.262 56.400 -0.280 0.000 0.801 12 E CB -0.158 29.447 29.700 -0.158 0.000 0.746 12 E HN 0.049 8.299 8.360 -0.184 0.000 0.450 13 A N -0.057 122.693 122.820 -0.116 0.000 1.883 13 A HA -0.281 nan 4.320 nan 0.000 0.217 13 A C 2.191 179.737 177.584 -0.064 0.000 1.186 13 A CA 3.235 55.231 52.037 -0.069 0.000 0.624 13 A CB -0.768 18.210 19.000 -0.035 0.000 0.822 13 A HN 0.176 8.264 8.150 -0.104 0.000 0.444 14 L N -2.295 118.900 121.223 -0.046 0.000 2.017 14 L HA -0.457 nan 4.340 nan 0.000 0.208 14 L C 2.355 179.192 176.870 -0.055 0.000 1.073 14 L CA 3.255 58.087 54.840 -0.012 0.000 0.745 14 L CB -0.407 41.715 42.059 0.105 0.000 0.894 14 L HN -0.040 8.171 8.230 -0.031 0.000 0.432 15 V N -1.225 118.597 119.914 -0.154 0.000 2.332 15 V HA -0.479 nan 4.120 nan 0.000 0.248 15 V C 2.669 178.704 176.094 -0.100 0.000 1.055 15 V CA 3.924 66.129 62.300 -0.158 0.000 1.038 15 V CB -1.327 30.316 31.823 -0.301 0.000 0.651 15 V HN -0.004 8.037 8.190 -0.249 0.000 0.450 16 A N 0.860 123.619 122.820 -0.102 0.000 1.883 16 A HA -0.278 nan 4.320 nan 0.000 0.217 16 A C 1.589 179.146 177.584 -0.046 0.000 1.186 16 A CA 3.044 55.040 52.037 -0.069 0.000 0.624 16 A CB -0.439 18.521 19.000 -0.066 0.000 0.822 16 A HN 0.456 8.528 8.150 -0.130 0.000 0.444 17 R N -3.095 117.381 120.500 -0.041 0.000 2.307 17 R HA 0.016 nan 4.340 nan 0.000 0.199 17 R C 0.041 176.329 176.300 -0.020 0.000 1.000 17 R CA -0.813 55.271 56.100 -0.027 0.000 1.023 17 R CB -0.183 30.102 30.300 -0.026 0.000 0.908 17 R HN -0.122 8.119 8.270 -0.048 0.000 0.473 18 G N -2.361 106.426 108.800 -0.022 0.000 2.198 18 G HA2 -0.342 nan 3.960 nan 0.000 0.257 18 G HA3 -0.342 nan 3.960 nan 0.000 0.257 18 G C 0.000 174.902 174.900 0.004 0.000 1.042 18 G CA 0.694 45.788 45.100 -0.009 0.000 0.791 18 G HN -0.366 7.695 8.290 -0.034 0.208 0.502 19 L N -2.137 119.090 121.223 0.006 0.000 2.728 19 L HA 0.209 nan 4.340 nan 0.000 0.238 19 L C -0.705 176.197 176.870 0.054 0.000 1.143 19 L CA -0.945 53.905 54.840 0.017 0.000 0.937 19 L CB 0.271 42.327 42.059 -0.005 0.000 1.225 19 L HN -0.075 8.132 8.230 -0.003 0.022 0.507 20 E N -1.536 118.709 120.200 0.075 0.000 2.374 20 E HA -0.025 nan 4.350 nan 0.000 0.260 20 E C -0.164 176.514 176.600 0.131 0.000 1.101 20 E CA -0.280 56.211 56.400 0.151 0.000 0.907 20 E CB 1.305 31.107 29.700 0.168 0.000 1.014 20 E HN -0.564 7.759 8.360 0.046 0.065 0.427 21 T N 4.005 118.657 114.554 0.163 0.000 2.916 21 T HA 0.170 nan 4.350 nan 0.000 0.303 21 T C -1.808 172.944 174.700 0.086 0.000 1.025 21 T CA -0.506 61.656 62.100 0.102 0.000 1.142 21 T CB -0.226 68.691 68.868 0.081 0.000 0.947 21 T HN 0.243 8.622 8.240 0.232 0.000 0.544 22 P HA -0.092 nan 4.420 nan 0.000 0.252 22 P C -1.463 175.859 177.300 0.036 0.000 1.183 22 P CA 0.515 63.640 63.100 0.043 0.000 0.973 22 P CB -0.328 31.391 31.700 0.031 0.000 0.990 23 L N 2.702 123.956 121.223 0.052 0.000 2.341 23 L HA 0.320 nan 4.340 nan 0.000 0.267 23 L C -0.235 176.658 176.870 0.038 0.000 1.009 23 L CA -0.714 54.153 54.840 0.045 0.000 0.819 23 L CB 2.342 44.446 42.059 0.075 0.000 1.323 23 L HN -0.102 8.169 8.230 0.068 0.000 0.425 24 R N 2.681 123.194 120.500 0.022 0.000 2.589 24 R HA 0.431 nan 4.340 nan 0.000 0.293 24 R C -2.026 174.282 176.300 0.013 0.000 0.963 24 R CA -2.703 53.404 56.100 0.013 0.000 0.905 24 R CB 0.670 30.970 30.300 -0.001 0.000 1.144 24 R HN 0.183 8.462 8.270 0.015 0.000 0.459 25 P HA 0.085 nan 4.420 nan 0.000 0.266 25 P C -2.006 175.289 177.300 -0.008 0.000 1.195 25 P CA -1.019 62.085 63.100 0.006 0.000 0.768 25 P CB -0.067 31.634 31.700 0.000 0.000 0.838 26 P HA -0.035 nan 4.420 nan 0.000 0.257 26 P C -0.188 177.086 177.300 -0.043 0.000 1.189 26 P CA 0.039 63.138 63.100 -0.002 0.000 0.780 26 P CB 0.461 32.172 31.700 0.019 0.000 0.772 27 V N 3.906 123.779 119.914 -0.069 0.000 2.380 27 V HA -0.211 nan 4.120 nan 0.000 0.251 27 V C 0.650 176.479 176.094 -0.441 0.000 1.063 27 V CA 1.686 63.862 62.300 -0.207 0.000 1.055 27 V CB -0.343 31.401 31.823 -0.131 0.000 0.657 27 V HN 0.373 8.545 8.190 -0.030 0.000 0.455 28 H N -3.869 115.213 119.070 0.021 0.000 3.046 28 H HA 0.187 nan 4.556 nan 0.000 0.363 28 H C -1.306 174.036 175.328 0.023 0.000 1.203 28 H CA -1.240 54.820 56.048 0.020 0.000 1.169 28 H CB 2.364 32.139 29.762 0.021 0.000 1.851 28 H HN -0.497 7.783 8.280 0.035 0.021 0.546 29 E N 3.694 123.990 120.200 0.159 0.000 1.985 29 E HA -0.027 nan 4.350 nan 0.000 0.268 29 E C -0.756 175.895 176.600 0.085 0.000 1.219 29 E CA 0.387 56.844 56.400 0.094 0.000 0.942 29 E CB -0.457 29.285 29.700 0.070 0.000 1.045 29 E HN 0.207 8.674 8.360 0.179 0.000 0.413 30 M N 4.576 124.225 119.600 0.081 0.000 2.472 30 M HA 0.137 nan 4.480 nan 0.000 0.331 30 M C -0.332 176.001 176.300 0.056 0.000 1.170 30 M CA -0.730 54.610 55.300 0.067 0.000 1.009 30 M CB 2.142 34.787 32.600 0.075 0.000 1.672 30 M HN -0.328 8.011 8.290 0.082 0.000 0.453 31 D N 2.341 122.769 120.400 0.047 0.000 2.372 31 D HA 0.069 nan 4.640 nan 0.000 0.243 31 D C 0.555 176.885 176.300 0.050 0.000 1.121 31 D CA 0.419 54.445 54.000 0.043 0.000 0.898 31 D CB 0.893 41.714 40.800 0.035 0.000 1.202 31 D HN 0.069 8.465 8.370 0.043 0.000 0.428 32 N N 2.353 121.083 118.700 0.050 0.000 2.272 32 N HA -0.378 nan 4.740 nan 0.000 0.185 32 N C 1.745 177.290 175.510 0.059 0.000 1.014 32 N CA 3.239 56.324 53.050 0.058 0.000 0.870 32 N CB -0.226 38.294 38.487 0.055 0.000 0.975 32 N HN 0.569 8.976 8.380 0.045 0.000 0.433 33 E N -1.860 118.369 120.200 0.048 0.000 2.051 33 E HA -0.317 nan 4.350 nan 0.000 0.192 33 E C 2.253 178.885 176.600 0.053 0.000 0.991 33 E CA 3.934 60.361 56.400 0.045 0.000 0.799 33 E CB -0.466 29.253 29.700 0.032 0.000 0.748 33 E HN 0.630 8.986 8.360 0.042 0.029 0.449 34 T N -2.727 111.857 114.554 0.050 0.000 2.857 34 T HA -0.130 nan 4.350 nan 0.000 0.266 34 T C 2.123 176.864 174.700 0.068 0.000 1.048 34 T CA 3.299 65.431 62.100 0.052 0.000 1.139 34 T CB -0.705 68.189 68.868 0.043 0.000 0.874 34 T HN -0.394 7.787 8.240 0.046 0.087 0.455 35 R N 1.641 122.187 120.500 0.076 0.000 2.073 35 R HA -0.355 nan 4.340 nan 0.000 0.234 35 R C 2.181 178.544 176.300 0.104 0.000 1.134 35 R CA 3.831 59.986 56.100 0.093 0.000 0.952 35 R CB -0.168 30.188 30.300 0.094 0.000 0.850 35 R HN -0.122 8.190 8.270 0.069 0.000 0.433 36 K N -0.494 119.964 120.400 0.096 0.000 2.032 36 K HA -0.381 nan 4.320 nan 0.000 0.209 36 K C 2.497 179.155 176.600 0.097 0.000 1.048 36 K CA 3.464 59.811 56.287 0.099 0.000 0.927 36 K CB -0.259 32.296 32.500 0.091 0.000 0.712 36 K HN 0.233 8.429 8.250 0.086 0.106 0.441 37 S N 0.055 115.812 115.700 0.094 0.000 2.368 37 S HA -0.322 nan 4.470 nan 0.000 0.225 37 S C 2.281 176.914 174.600 0.056 0.000 1.030 37 S CA 3.220 61.474 58.200 0.089 0.000 0.999 37 S CB -0.283 62.965 63.200 0.080 0.000 0.844 37 S HN -0.249 8.113 8.310 0.086 0.000 0.459 38 L N 2.132 123.400 121.223 0.075 0.000 2.017 38 L HA -0.339 nan 4.340 nan 0.000 0.208 38 L C 2.237 179.209 176.870 0.170 0.000 1.073 38 L CA 2.988 57.883 54.840 0.092 0.000 0.745 38 L CB -0.360 41.780 42.059 0.136 0.000 0.894 38 L HN -0.117 8.162 8.230 0.081 0.000 0.432 39 I N -1.043 119.633 120.570 0.177 0.000 2.163 39 I HA -0.632 nan 4.170 nan 0.000 0.243 39 I C 1.643 177.811 176.117 0.086 0.000 1.085 39 I CA 4.163 65.574 61.300 0.185 0.000 1.347 39 I CB -0.539 37.548 38.000 0.146 0.000 1.044 39 I HN 0.202 8.499 8.210 0.145 0.000 0.408 40 A N -1.139 121.683 122.820 0.004 0.000 1.917 40 A HA -0.356 nan 4.320 nan 0.000 0.219 40 A C 2.107 179.614 177.584 -0.129 0.000 1.182 40 A CA 3.492 55.459 52.037 -0.117 0.000 0.633 40 A CB -1.108 17.776 19.000 -0.194 0.000 0.819 40 A HN 0.550 8.719 8.150 0.032 0.000 0.448 41 G N -2.130 106.611 108.800 -0.098 0.000 2.421 41 G HA2 -0.371 nan 3.960 nan 0.000 0.216 41 G HA3 -0.371 nan 3.960 nan 0.000 0.216 41 G C 1.387 176.194 174.900 -0.156 0.000 1.171 41 G CA 2.123 47.133 45.100 -0.149 0.000 0.775 41 G HN -0.013 8.158 8.290 -0.057 0.085 0.543 42 H N 2.861 121.913 119.070 -0.029 0.000 2.353 42 H HA -0.201 nan 4.556 nan 0.000 0.300 42 H C 2.618 177.930 175.328 -0.027 0.000 1.090 42 H CA 3.953 59.992 56.048 -0.016 0.000 1.327 42 H CB -0.010 29.756 29.762 0.007 0.000 1.383 42 H HN -0.251 7.943 8.280 -0.031 0.068 0.508 43 M N -1.353 118.287 119.600 0.066 0.000 2.117 43 M HA -0.284 nan 4.480 nan 0.000 0.262 43 M C 2.402 178.685 176.300 -0.028 0.000 1.065 43 M CA 2.087 57.389 55.300 0.002 0.000 1.114 43 M CB -1.472 31.091 32.600 -0.061 0.000 1.361 43 M HN 0.444 8.775 8.290 0.069 0.000 0.408 44 T N 2.844 117.360 114.554 -0.063 0.000 2.684 44 T HA -0.384 nan 4.350 nan 0.000 0.267 44 T C 2.241 176.917 174.700 -0.040 0.000 1.036 44 T CA 5.298 67.357 62.100 -0.069 0.000 1.148 44 T CB -0.781 68.030 68.868 -0.096 0.000 0.863 44 T HN 0.294 8.412 8.240 -0.084 0.072 0.436 45 E N 1.066 121.246 120.200 -0.033 0.000 2.051 45 E HA -0.300 nan 4.350 nan 0.000 0.192 45 E C 2.265 178.867 176.600 0.004 0.000 0.991 45 E CA 2.799 59.190 56.400 -0.015 0.000 0.799 45 E CB -0.715 28.978 29.700 -0.012 0.000 0.748 45 E HN -0.446 7.887 8.360 -0.046 0.000 0.449 46 I N 0.333 120.915 120.570 0.019 0.000 2.163 46 I HA -0.570 nan 4.170 nan 0.000 0.243 46 I C 2.297 178.421 176.117 0.012 0.000 1.085 46 I CA 3.864 65.178 61.300 0.024 0.000 1.347 46 I CB -0.187 37.835 38.000 0.037 0.000 1.044 46 I HN -0.036 8.130 8.210 0.028 0.061 0.408 47 M N -1.843 117.758 119.600 0.002 0.000 2.117 47 M HA -0.524 nan 4.480 nan 0.000 0.262 47 M C 2.373 178.672 176.300 -0.003 0.000 1.065 47 M CA 4.213 59.511 55.300 -0.003 0.000 1.114 47 M CB -0.307 32.285 32.600 -0.014 0.000 1.361 47 M HN 0.064 8.352 8.290 -0.003 0.000 0.408 48 Q N -0.581 119.215 119.800 -0.006 0.000 2.084 48 Q HA -0.262 nan 4.340 nan 0.000 0.202 48 Q C 3.247 179.247 176.000 -0.000 0.000 0.978 48 Q CA 2.984 58.783 55.803 -0.006 0.000 0.844 48 Q CB -0.038 28.694 28.738 -0.010 0.000 0.898 48 Q HN -0.174 8.090 8.270 -0.011 0.000 0.426 49 L N -0.423 120.802 121.223 0.003 0.000 2.265 49 L HA -0.287 nan 4.340 nan 0.000 0.215 49 L C 1.443 178.318 176.870 0.008 0.000 1.117 49 L CA 2.817 57.661 54.840 0.007 0.000 0.782 49 L CB -0.110 41.956 42.059 0.011 0.000 0.914 49 L HN 0.179 8.339 8.230 0.004 0.072 0.441 50 L N -4.678 116.550 121.223 0.009 0.000 2.591 50 L HA -0.012 nan 4.340 nan 0.000 0.228 50 L C -0.151 176.723 176.870 0.007 0.000 1.133 50 L CA -0.011 54.835 54.840 0.010 0.000 0.880 50 L CB 0.059 42.125 42.059 0.013 0.000 1.033 50 L HN -0.597 7.489 8.230 0.008 0.149 0.450 51 N N -3.588 115.114 118.700 0.004 0.000 2.776 51 N HA -0.333 nan 4.740 nan 0.000 0.250 51 N C -0.653 174.858 175.510 0.001 0.000 1.112 51 N CA 1.237 54.288 53.050 0.003 0.000 0.733 51 N CB -1.529 36.960 38.487 0.004 0.000 1.097 51 N HN -0.010 8.150 8.380 0.004 0.221 0.558 52 L N -0.453 120.770 121.223 0.001 0.000 2.331 52 L HA 0.055 nan 4.340 nan 0.000 0.278 52 L C 0.020 176.889 176.870 -0.003 0.000 1.106 52 L CA -0.200 54.639 54.840 -0.001 0.000 0.824 52 L CB 0.442 42.501 42.059 -0.001 0.000 1.142 52 L HN -0.592 7.613 8.230 0.001 0.026 0.443 53 D N 3.944 124.342 120.400 -0.002 0.000 2.455 53 D HA -0.017 nan 4.640 nan 0.000 0.234 53 D C 0.796 177.093 176.300 -0.004 0.000 1.224 53 D CA -0.767 53.231 54.000 -0.003 0.000 0.999 53 D CB -0.542 40.257 40.800 -0.001 0.000 1.072 53 D HN 0.323 8.692 8.370 -0.001 0.000 0.514 54 L N 4.644 125.863 121.223 -0.006 0.000 2.642 54 L HA -0.210 nan 4.340 nan 0.000 0.236 54 L C 0.421 177.289 176.870 -0.002 0.000 1.169 54 L CA 1.485 56.321 54.840 -0.007 0.000 0.851 54 L CB -0.770 41.280 42.059 -0.014 0.000 0.968 54 L HN -0.095 8.131 8.230 -0.007 0.000 0.453 55 A N -1.773 121.046 122.820 -0.001 0.000 2.119 55 A HA -0.082 nan 4.320 nan 0.000 0.216 55 A C 0.355 177.940 177.584 0.002 0.000 1.152 55 A CA 0.174 52.211 52.037 0.001 0.000 0.708 55 A CB 0.482 19.482 19.000 0.000 0.000 0.805 55 A HN -0.598 7.701 8.150 -0.002 -0.151 0.460 56 D N -0.065 120.336 120.400 0.001 0.000 2.425 56 D HA -0.128 nan 4.640 nan 0.000 0.247 56 D C 1.137 177.439 176.300 0.003 0.000 1.147 56 D CA 0.615 54.616 54.000 0.001 0.000 0.879 56 D CB 1.597 42.398 40.800 0.000 0.000 1.179 56 D HN -0.632 7.700 8.370 -0.000 0.038 0.456 57 D N 6.224 126.626 120.400 0.003 0.000 2.172 57 D HA -0.395 nan 4.640 nan 0.000 0.196 57 D C 1.614 177.916 176.300 0.004 0.000 0.999 57 D CA 3.410 57.413 54.000 0.004 0.000 0.856 57 D CB -0.381 40.420 40.800 0.002 0.000 0.934 57 D HN 0.445 8.816 8.370 0.002 0.000 0.453 58 S N -0.518 115.184 115.700 0.002 0.000 2.406 58 S HA -0.151 nan 4.470 nan 0.000 0.228 58 S C 1.822 176.422 174.600 0.001 0.000 1.020 58 S CA 2.666 60.866 58.200 0.001 0.000 0.965 58 S CB 0.170 63.369 63.200 -0.001 0.000 0.798 58 S HN -0.604 7.843 8.310 0.001 -0.136 0.488 59 L N 0.356 121.580 121.223 0.001 0.000 2.375 59 L HA -0.079 nan 4.340 nan 0.000 0.215 59 L C 2.319 179.190 176.870 0.001 0.000 1.108 59 L CA 1.210 56.049 54.840 -0.001 0.000 0.830 59 L CB -0.041 42.016 42.059 -0.004 0.000 0.959 59 L HN -0.564 7.797 8.230 0.001 -0.131 0.457 60 M N 1.261 120.866 119.600 0.008 0.000 2.113 60 M HA -0.515 nan 4.480 nan 0.000 0.255 60 M C 1.157 177.483 176.300 0.043 0.000 1.073 60 M CA 4.039 59.350 55.300 0.019 0.000 1.091 60 M CB 0.026 32.639 32.600 0.023 0.000 1.309 60 M HN 0.088 8.382 8.290 0.007 0.000 0.407 61 E N -5.046 115.186 120.200 0.053 0.000 2.502 61 E HA -0.016 nan 4.350 nan 0.000 0.194 61 E C 1.560 178.202 176.600 0.069 0.000 1.062 61 E CA 0.770 57.231 56.400 0.100 0.000 0.867 61 E CB -0.098 29.643 29.700 0.069 0.000 0.888 61 E HN 0.214 8.595 8.360 0.034 0.000 0.510 62 T N 3.166 117.728 114.554 0.014 0.000 2.635 62 T HA -0.155 nan 4.350 nan 0.000 0.267 62 T C -0.652 174.016 174.700 -0.054 0.000 1.040 62 T CA 6.624 68.714 62.100 -0.017 0.000 1.156 62 T CB -2.339 66.514 68.868 -0.024 0.000 0.863 62 T HN -0.252 7.828 8.240 0.008 0.164 0.430 63 P HA -0.226 nan 4.420 nan 0.000 0.216 63 P C 1.870 179.056 177.300 -0.190 0.000 1.150 63 P CA 3.642 66.635 63.100 -0.178 0.000 0.843 63 P CB -0.232 31.317 31.700 -0.253 0.000 0.787 64 H N -2.002 117.041 119.070 -0.045 0.000 2.333 64 H HA -0.155 nan 4.556 nan 0.000 0.302 64 H C 2.534 177.831 175.328 -0.052 0.000 1.075 64 H CA 4.112 60.136 56.048 -0.039 0.000 1.348 64 H CB -0.014 29.733 29.762 -0.026 0.000 1.393 64 H HN -0.653 7.548 8.280 -0.100 0.018 0.509 65 R N -0.128 120.415 120.500 0.071 0.000 2.103 65 R HA -0.413 nan 4.340 nan 0.000 0.242 65 R C 2.598 178.868 176.300 -0.051 0.000 1.142 65 R CA 3.882 59.987 56.100 0.009 0.000 0.960 65 R CB -0.237 30.062 30.300 -0.001 0.000 0.858 65 R HN -0.045 8.277 8.270 0.087 0.000 0.439 66 I N -1.050 119.451 120.570 -0.115 0.000 2.179 66 I HA -0.476 nan 4.170 nan 0.000 0.242 66 I C 1.398 177.299 176.117 -0.360 0.000 1.088 66 I CA 3.698 64.838 61.300 -0.268 0.000 1.357 66 I CB -0.345 37.451 38.000 -0.339 0.000 1.051 66 I HN 0.352 8.505 8.210 -0.095 0.000 0.409 67 A N -0.556 122.133 122.820 -0.219 0.000 1.883 67 A HA -0.414 nan 4.320 nan 0.000 0.217 67 A C 1.598 179.191 177.584 0.014 0.000 1.186 67 A CA 3.478 55.455 52.037 -0.099 0.000 0.624 67 A CB -1.071 17.921 19.000 -0.012 0.000 0.822 67 A HN -0.312 7.740 8.150 -0.163 0.000 0.444 68 K N -1.359 119.052 120.400 0.018 0.000 2.057 68 K HA -0.321 nan 4.320 nan 0.000 0.206 68 K C 1.995 178.620 176.600 0.042 0.000 1.050 68 K CA 3.006 59.317 56.287 0.039 0.000 0.935 68 K CB -0.033 32.483 32.500 0.027 0.000 0.715 68 K HN -0.105 8.150 8.250 0.008 0.000 0.439 69 M N 0.256 119.866 119.600 0.017 0.000 2.080 69 M HA -0.470 nan 4.480 nan 0.000 0.260 69 M C 2.191 178.545 176.300 0.091 0.000 1.068 69 M CA 3.801 59.114 55.300 0.021 0.000 1.109 69 M CB 0.037 32.638 32.600 0.003 0.000 1.342 69 M HN -0.188 8.091 8.290 -0.018 0.000 0.405 70 Y N -2.478 117.785 120.300 -0.061 0.000 2.070 70 Y HA -0.400 nan 4.550 nan 0.000 0.279 70 Y C 2.827 178.802 175.900 0.126 0.000 1.134 70 Y CA 1.840 59.958 58.100 0.030 0.000 1.113 70 Y CB -1.124 37.504 38.460 0.280 0.000 0.981 70 Y HN -0.110 8.305 8.280 0.224 0.000 0.487 71 V N -1.445 118.648 119.914 0.298 0.000 2.307 71 V HA -0.391 nan 4.120 nan 0.000 0.245 71 V C 1.825 177.982 176.094 0.105 0.000 1.045 71 V CA 3.446 65.859 62.300 0.188 0.000 1.024 71 V CB -0.718 31.195 31.823 0.150 0.000 0.651 71 V HN -0.362 8.005 8.190 0.296 0.000 0.449 72 D N -4.085 116.358 120.400 0.071 0.000 2.277 72 D HA 0.086 nan 4.640 nan 0.000 0.209 72 D C 1.107 177.406 176.300 -0.003 0.000 0.970 72 D CA 2.269 56.288 54.000 0.031 0.000 0.874 72 D CB 0.731 41.545 40.800 0.023 0.000 0.982 72 D HN 0.184 8.496 8.370 0.079 0.106 0.504 73 E N -0.796 119.388 120.200 -0.026 0.000 2.343 73 E HA 0.115 nan 4.350 nan 0.000 0.223 73 E C 2.586 179.092 176.600 -0.157 0.000 0.977 73 E CA 1.008 57.361 56.400 -0.078 0.000 1.027 73 E CB 1.194 30.849 29.700 -0.076 0.000 1.769 73 E HN -0.472 7.781 8.360 -0.006 0.103 0.531 74 I N -2.797 117.607 120.570 -0.278 0.000 2.502 74 I HA -0.333 nan 4.170 nan 0.000 0.258 74 I C 0.320 176.109 176.117 -0.548 0.000 1.172 74 I CA 3.027 64.035 61.300 -0.487 0.000 1.430 74 I CB 0.167 37.743 38.000 -0.707 0.000 1.086 74 I HN -0.284 7.781 8.210 -0.242 0.000 0.440 75 F N -4.079 115.775 119.950 -0.160 0.000 2.683 75 F HA 0.384 nan 4.527 nan 0.000 0.306 75 F C 0.872 176.562 175.800 -0.184 0.000 1.102 75 F CA -2.802 55.073 58.000 -0.208 0.000 1.244 75 F CB -0.027 38.845 39.000 -0.213 0.000 1.029 75 F HN -0.698 7.427 8.300 -0.238 0.033 0.545 76 S N 2.747 118.427 115.700 -0.033 0.000 2.442 76 S HA -0.283 nan 4.470 nan 0.000 0.236 76 S C 2.560 177.047 174.600 -0.188 0.000 1.007 76 S CA 3.342 61.507 58.200 -0.060 0.000 0.965 76 S CB -0.488 62.686 63.200 -0.043 0.000 0.773 76 S HN 0.106 8.211 8.310 -0.077 0.159 0.504 77 G N 2.058 110.625 108.800 -0.388 0.000 2.509 77 G HA2 -0.194 nan 3.960 nan 0.000 0.218 77 G HA3 -0.194 nan 3.960 nan 0.000 0.218 77 G C 0.106 174.467 174.900 -0.898 0.000 1.124 77 G CA 1.500 45.999 45.100 -1.002 0.000 0.776 77 G HN 0.082 8.157 8.290 -0.294 0.039 0.547 78 L N -2.163 118.820 121.223 -0.400 0.000 2.362 78 L HA -0.231 nan 4.340 nan 0.000 0.219 78 L C -0.162 176.611 176.870 -0.161 0.000 1.134 78 L CA 1.077 55.770 54.840 -0.246 0.000 0.807 78 L CB 0.000 41.990 42.059 -0.115 0.000 0.927 78 L HN -0.583 7.339 8.230 -0.260 0.152 0.447 79 D N -1.620 118.706 120.400 -0.123 0.000 2.427 79 D HA 0.148 nan 4.640 nan 0.000 0.226 79 D C -0.147 176.223 176.300 0.118 0.000 1.076 79 D CA -1.890 52.125 54.000 0.025 0.000 0.849 79 D CB 0.393 41.222 40.800 0.047 0.000 1.052 79 D HN -0.675 7.439 8.370 -0.163 0.157 0.515 80 Y N 5.112 125.511 120.300 0.166 0.000 2.716 80 Y HA -0.332 nan 4.550 nan 0.000 0.302 80 Y C 0.922 176.887 175.900 0.109 0.000 1.160 80 Y CA 1.967 60.185 58.100 0.196 0.000 1.362 80 Y CB -0.778 37.675 38.460 -0.011 0.000 0.988 80 Y HN 0.518 9.010 8.280 0.353 0.000 0.546 81 A N -0.262 122.677 122.820 0.198 0.000 2.119 81 A HA -0.145 nan 4.320 nan 0.000 0.216 81 A C 0.798 178.453 177.584 0.118 0.000 1.152 81 A CA 2.054 54.166 52.037 0.126 0.000 0.708 81 A CB -0.744 18.309 19.000 0.089 0.000 0.805 81 A HN -0.282 8.169 8.150 0.181 -0.192 0.460 82 N N -3.081 115.718 118.700 0.164 0.000 2.280 82 N HA 0.090 nan 4.740 nan 0.000 0.192 82 N C -1.069 174.479 175.510 0.063 0.000 1.109 82 N CA -0.533 52.603 53.050 0.144 0.000 0.855 82 N CB 0.781 39.380 38.487 0.187 0.000 0.974 82 N HN -0.146 8.215 8.380 0.222 0.152 0.482 83 F N 4.678 124.468 119.950 -0.267 0.000 2.572 83 F HA -0.036 nan 4.527 nan 0.000 0.370 83 F C -1.220 174.366 175.800 -0.358 0.000 1.103 83 F CA -2.224 55.337 58.000 -0.732 0.000 1.286 83 F CB 0.520 39.162 39.000 -0.597 0.000 1.105 83 F HN -0.563 7.641 8.300 0.146 0.184 0.583 84 P HA 0.020 nan 4.420 nan 0.000 0.270 84 P C -1.976 175.198 177.300 -0.209 0.000 1.223 84 P CA -0.575 62.282 63.100 -0.405 0.000 0.785 84 P CB 0.771 32.186 31.700 -0.476 0.000 0.923 85 K N -0.407 119.933 120.400 -0.100 0.000 2.297 85 K HA 0.065 nan 4.320 nan 0.000 0.286 85 K C -0.574 176.005 176.600 -0.035 0.000 1.053 85 K CA -0.381 55.892 56.287 -0.024 0.000 0.940 85 K CB 0.650 33.140 32.500 -0.016 0.000 1.019 85 K HN 0.155 8.342 8.250 -0.105 0.000 0.475 86 I N 3.741 124.317 120.570 0.011 0.000 2.331 86 I HA 0.079 nan 4.170 nan 0.000 0.292 86 I C -0.800 175.321 176.117 0.007 0.000 0.998 86 I CA -0.819 60.485 61.300 0.005 0.000 1.267 86 I CB 1.165 39.197 38.000 0.053 0.000 1.386 86 I HN 0.324 8.566 8.210 0.053 0.000 0.476 87 T N 5.708 120.260 114.554 -0.004 0.000 2.792 87 T HA 0.369 nan 4.350 nan 0.000 0.280 87 T C -1.535 173.169 174.700 0.006 0.000 0.990 87 T CA -1.266 60.836 62.100 0.002 0.000 0.960 87 T CB 1.194 70.061 68.868 -0.000 0.000 0.939 87 T HN 0.198 8.429 8.240 -0.015 0.000 0.439 88 L N 3.800 125.030 121.223 0.012 0.000 2.386 88 L HA 0.918 nan 4.340 nan 0.000 0.271 88 L C -0.674 176.210 176.870 0.024 0.000 0.993 88 L CA -1.076 53.775 54.840 0.018 0.000 0.819 88 L CB 2.623 44.692 42.059 0.017 0.000 1.294 88 L HN 0.200 8.437 8.230 0.013 0.000 0.414 89 I N -1.340 119.250 120.570 0.033 0.000 2.562 89 I HA 0.466 nan 4.170 nan 0.000 0.301 89 I C -1.177 174.963 176.117 0.038 0.000 1.003 89 I CA -1.953 59.366 61.300 0.032 0.000 1.127 89 I CB 3.550 41.570 38.000 0.032 0.000 1.304 89 I HN 0.835 9.070 8.210 0.042 0.000 0.446 90 E N 4.173 124.391 120.200 0.031 0.000 2.415 90 E HA -0.240 nan 4.350 nan 0.000 0.263 90 E C -0.185 176.436 176.600 0.035 0.000 0.995 90 E CA 0.419 56.837 56.400 0.031 0.000 0.915 90 E CB 0.621 30.335 29.700 0.023 0.000 0.951 90 E HN 0.416 8.791 8.360 0.026 0.000 0.449 91 N N 8.239 126.963 118.700 0.040 0.000 3.127 91 N HA -0.078 nan 4.740 nan 0.000 0.317 91 N C 0.528 176.054 175.510 0.027 0.000 1.242 91 N CA -0.915 52.159 53.050 0.040 0.000 1.203 91 N CB -1.210 37.306 38.487 0.048 0.000 1.462 91 N HN 0.317 8.722 8.380 0.042 0.000 0.546 92 K N 2.750 123.163 120.400 0.023 0.000 2.288 92 K HA -0.197 nan 4.320 nan 0.000 0.201 92 K C 0.793 177.401 176.600 0.014 0.000 1.048 92 K CA 2.666 58.963 56.287 0.017 0.000 0.956 92 K CB -0.115 32.394 32.500 0.015 0.000 0.746 92 K HN 0.282 8.485 8.250 0.025 0.062 0.461 93 M N -3.526 116.083 119.600 0.015 0.000 2.549 93 M HA -0.120 nan 4.480 nan 0.000 0.260 93 M C -0.614 175.690 176.300 0.007 0.000 1.076 93 M CA 0.132 55.439 55.300 0.011 0.000 1.090 93 M CB -0.259 32.347 32.600 0.011 0.000 1.418 93 M HN -0.528 7.740 8.290 0.019 0.034 0.486 94 K N -3.705 116.700 120.400 0.009 0.000 3.257 94 K HA -0.395 nan 4.320 nan 0.000 0.270 94 K C -0.684 175.915 176.600 -0.002 0.000 0.984 94 K CA -0.025 56.266 56.287 0.005 0.000 0.739 94 K CB -2.575 29.927 32.500 0.003 0.000 1.351 94 K HN -0.527 7.612 8.250 0.013 0.118 0.463 95 V N -0.455 119.457 119.914 -0.003 0.000 2.508 95 V HA -0.083 nan 4.120 nan 0.000 0.281 95 V C -0.164 175.915 176.094 -0.026 0.000 1.041 95 V CA 1.113 63.402 62.300 -0.019 0.000 1.016 95 V CB 0.116 31.921 31.823 -0.031 0.000 0.984 95 V HN -0.279 8.245 8.190 0.004 -0.332 0.478 96 D N 3.814 124.195 120.400 -0.030 0.000 2.469 96 D HA -0.001 nan 4.640 nan 0.000 0.213 96 D C -0.275 175.996 176.300 -0.049 0.000 1.135 96 D CA 0.122 54.101 54.000 -0.034 0.000 0.834 96 D CB 0.770 41.555 40.800 -0.027 0.000 1.009 96 D HN 0.344 8.697 8.370 -0.028 0.000 0.507 97 E N 0.249 120.419 120.200 -0.050 0.000 2.227 97 E HA 0.103 nan 4.350 nan 0.000 0.268 97 E C -0.858 175.703 176.600 -0.065 0.000 0.990 97 E CA -1.211 55.161 56.400 -0.047 0.000 0.856 97 E CB 1.272 30.956 29.700 -0.028 0.000 1.159 97 E HN -0.356 7.975 8.360 -0.048 0.000 0.401 98 M N -1.911 117.672 119.600 -0.027 0.000 2.243 98 M HA 0.212 nan 4.480 nan 0.000 0.341 98 M C -0.450 175.816 176.300 -0.057 0.000 1.130 98 M CA 0.438 55.733 55.300 -0.007 0.000 1.162 98 M CB 0.861 33.592 32.600 0.217 0.000 1.497 98 M HN -0.040 8.246 8.290 -0.006 0.000 0.456 99 V N 3.891 123.687 119.914 -0.197 0.000 2.398 99 V HA 0.307 nan 4.120 nan 0.000 0.286 99 V C -0.981 175.106 176.094 -0.011 0.000 1.026 99 V CA -0.567 61.640 62.300 -0.155 0.000 0.868 99 V CB 0.728 32.358 31.823 -0.321 0.000 0.982 99 V HN 0.690 8.664 8.190 -0.360 0.000 0.443 100 T N 8.135 122.726 114.554 0.061 0.000 2.792 100 T HA 0.503 nan 4.350 nan 0.000 0.280 100 T C -0.957 173.792 174.700 0.083 0.000 0.990 100 T CA -0.774 61.395 62.100 0.114 0.000 0.960 100 T CB 1.145 70.090 68.868 0.129 0.000 0.939 100 T HN 0.204 8.469 8.240 0.042 0.000 0.439 101 V N 8.401 128.372 119.914 0.095 0.000 2.334 101 V HA 0.400 nan 4.120 nan 0.000 0.281 101 V C -1.522 174.588 176.094 0.026 0.000 1.016 101 V CA -1.053 61.280 62.300 0.055 0.000 0.832 101 V CB 0.956 32.821 31.823 0.071 0.000 0.999 101 V HN 1.142 9.408 8.190 0.126 0.000 0.439 102 R N 4.707 125.188 120.500 -0.033 0.000 2.758 102 R HA 0.481 nan 4.340 nan 0.000 0.265 102 R C -0.418 175.821 176.300 -0.102 0.000 1.016 102 R CA -1.305 54.741 56.100 -0.090 0.000 1.040 102 R CB 1.691 31.863 30.300 -0.213 0.000 1.152 102 R HN 0.291 8.535 8.270 -0.043 0.000 0.503 103 D N -2.605 117.732 120.400 -0.105 0.000 2.689 103 D HA -0.347 nan 4.640 nan 0.000 0.237 103 D C -0.284 175.993 176.300 -0.038 0.000 1.148 103 D CA 1.580 55.535 54.000 -0.075 0.000 0.656 103 D CB -1.412 39.324 40.800 -0.106 0.000 1.050 103 D HN 0.208 8.515 8.370 -0.105 0.000 0.426 104 I N -0.147 120.411 120.570 -0.020 0.000 2.471 104 I HA -0.074 nan 4.170 nan 0.000 0.286 104 I C 0.246 176.360 176.117 -0.005 0.000 1.079 104 I CA 0.443 61.739 61.300 -0.007 0.000 1.398 104 I CB 0.634 38.638 38.000 0.006 0.000 1.403 104 I HN -0.008 8.193 8.210 -0.015 0.000 0.530 105 T N 9.182 123.732 114.554 -0.008 0.000 2.853 105 T HA 0.114 nan 4.350 nan 0.000 0.298 105 T C -0.946 173.750 174.700 -0.007 0.000 0.978 105 T CA 0.881 62.976 62.100 -0.007 0.000 1.152 105 T CB -0.305 68.557 68.868 -0.010 0.000 0.914 105 T HN 0.340 8.574 8.240 -0.009 0.000 0.539 106 L N 7.753 128.971 121.223 -0.007 0.000 2.438 106 L HA 0.520 nan 4.340 nan 0.000 0.270 106 L C -2.388 174.468 176.870 -0.023 0.000 0.972 106 L CA -0.346 54.487 54.840 -0.011 0.000 0.831 106 L CB 3.963 46.020 42.059 -0.002 0.000 1.273 106 L HN 0.579 8.806 8.230 -0.006 0.000 0.405 107 T N 1.480 116.012 114.554 -0.036 0.000 2.881 107 T HA 0.554 nan 4.350 nan 0.000 0.291 107 T C -1.538 173.121 174.700 -0.070 0.000 0.990 107 T CA -1.536 60.533 62.100 -0.051 0.000 0.976 107 T CB 0.908 69.742 68.868 -0.058 0.000 0.970 107 T HN 0.131 8.349 8.240 -0.037 0.000 0.438 108 S N 2.918 118.573 115.700 -0.076 0.000 2.851 108 S HA 0.651 nan 4.470 nan 0.000 0.317 108 S C -1.858 172.689 174.600 -0.089 0.000 1.144 108 S CA -2.099 56.051 58.200 -0.083 0.000 0.862 108 S CB 1.794 64.958 63.200 -0.061 0.000 1.259 108 S HN 0.767 8.923 8.310 -0.073 0.110 0.564 109 T N 2.564 117.072 114.554 -0.077 0.000 2.879 109 T HA 0.582 nan 4.350 nan 0.000 0.290 109 T C -1.068 173.619 174.700 -0.022 0.000 0.993 109 T CA -0.086 61.975 62.100 -0.064 0.000 0.975 109 T CB 2.097 70.892 68.868 -0.122 0.000 0.981 109 T HN -0.090 8.111 8.240 -0.064 0.000 0.439 110 c N 5.996 124.630 118.600 0.055 0.000 2.540 110 c HA 0.411 nan 4.570 nan 0.000 0.377 110 c C 1.546 175.725 174.090 0.148 0.000 1.274 110 c CA -2.323 54.069 56.329 0.103 0.000 1.718 110 c CB -1.450 41.191 42.510 0.219 0.000 2.391 110 c HN 0.983 9.259 8.230 0.077 0.000 0.565 111 E N 6.189 126.441 120.200 0.087 0.000 2.331 111 E HA -0.465 nan 4.350 nan 0.000 0.199 111 E C 0.394 177.232 176.600 0.397 0.000 1.008 111 E CA 2.460 59.017 56.400 0.262 0.000 0.843 111 E CB -0.394 29.403 29.700 0.162 0.000 0.761 111 E HN 0.537 8.897 8.360 -0.000 0.000 0.507 112 H N -2.798 116.362 119.070 0.151 0.000 2.502 112 H HA -0.043 nan 4.556 nan 0.000 0.283 112 H C 0.535 175.707 175.328 -0.259 0.000 1.015 112 H CA 1.185 57.200 56.048 -0.056 0.000 1.298 112 H CB 0.602 30.320 29.762 -0.072 0.000 1.411 112 H HN -0.037 8.250 8.280 0.121 0.065 0.556 113 H N -3.362 115.903 119.070 0.325 0.000 3.650 113 H HA 0.046 nan 4.556 nan 0.000 0.260 113 H C -0.798 174.747 175.328 0.362 0.000 1.194 113 H CA -0.470 55.728 56.048 0.249 0.000 1.135 113 H CB 2.418 32.299 29.762 0.199 0.000 1.612 113 H HN -0.709 7.799 8.280 0.430 0.030 0.703 114 F N -1.379 118.688 119.950 0.195 0.000 3.027 114 F HA -0.321 nan 4.527 nan 0.000 0.276 114 F C -1.165 174.736 175.800 0.169 0.000 0.967 114 F CA 1.132 59.234 58.000 0.170 0.000 0.929 114 F CB -2.612 36.484 39.000 0.159 0.000 0.873 114 F HN -0.182 8.532 8.300 0.689 0.000 0.787 115 V N -2.573 117.509 119.914 0.280 0.000 2.864 115 V HA 0.226 nan 4.120 nan 0.000 0.314 115 V C -0.847 175.322 176.094 0.125 0.000 1.073 115 V CA -1.799 60.618 62.300 0.195 0.000 0.956 115 V CB 3.701 35.656 31.823 0.220 0.000 1.023 115 V HN -0.863 7.504 8.190 0.296 0.000 0.435 116 T N 5.523 120.123 114.554 0.077 0.000 2.946 116 T HA 0.079 nan 4.350 nan 0.000 0.311 116 T C -0.633 174.149 174.700 0.136 0.000 1.063 116 T CA 2.084 64.208 62.100 0.041 0.000 1.139 116 T CB -0.199 68.618 68.868 -0.085 0.000 0.994 116 T HN 0.243 8.512 8.240 0.049 0.000 0.547 117 I N 5.980 126.559 120.570 0.015 0.000 2.410 117 I HA 0.420 nan 4.170 nan 0.000 0.286 117 I C -2.426 173.664 176.117 -0.046 0.000 1.009 117 I CA -0.701 60.530 61.300 -0.115 0.000 1.111 117 I CB 2.782 40.620 38.000 -0.271 0.000 1.262 117 I HN 0.630 8.741 8.210 -0.026 0.083 0.443 118 D N 7.886 128.295 120.400 0.015 0.000 2.492 118 D HA 0.755 nan 4.640 nan 0.000 0.248 118 D C -1.682 174.620 176.300 0.004 0.000 1.101 118 D CA -1.513 52.511 54.000 0.039 0.000 0.840 118 D CB 3.176 44.065 40.800 0.147 0.000 1.209 118 D HN 0.368 8.745 8.370 0.011 0.000 0.524 119 G N 3.572 112.367 108.800 -0.008 0.000 2.634 119 G HA2 0.668 nan 3.960 nan 0.000 0.309 119 G HA3 0.668 nan 3.960 nan 0.000 0.309 119 G C -2.987 171.915 174.900 0.003 0.000 1.299 119 G CA 0.271 45.370 45.100 -0.003 0.000 0.798 119 G HN 0.759 9.042 8.290 -0.011 0.000 0.490 120 K N -1.944 118.461 120.400 0.008 0.000 2.469 120 K HA 0.840 nan 4.320 nan 0.000 0.254 120 K C -2.281 174.327 176.600 0.013 0.000 0.939 120 K CA -1.547 54.744 56.287 0.007 0.000 0.812 120 K CB 4.907 37.410 32.500 0.004 0.000 1.301 120 K HN 0.697 8.955 8.250 0.012 0.000 0.433 121 A N 1.828 124.656 122.820 0.014 0.000 2.355 121 A HA 0.879 nan 4.320 nan 0.000 0.324 121 A C -1.817 175.784 177.584 0.029 0.000 1.117 121 A CA -1.885 50.169 52.037 0.028 0.000 0.785 121 A CB 3.021 22.041 19.000 0.033 0.000 1.254 121 A HN 0.656 8.810 8.150 0.008 0.000 0.453 122 T N 4.154 118.743 114.554 0.058 0.000 2.809 122 T HA 0.641 nan 4.350 nan 0.000 0.284 122 T C -1.736 173.067 174.700 0.172 0.000 0.992 122 T CA -0.239 61.908 62.100 0.078 0.000 0.957 122 T CB 1.182 70.067 68.868 0.027 0.000 0.942 122 T HN 0.538 8.824 8.240 0.077 0.000 0.439 123 V N 6.718 126.716 119.914 0.141 0.000 2.604 123 V HA 0.968 nan 4.120 nan 0.000 0.305 123 V C -2.331 173.845 176.094 0.136 0.000 1.043 123 V CA -1.683 60.678 62.300 0.102 0.000 0.888 123 V CB 3.204 35.058 31.823 0.052 0.000 0.995 123 V HN 0.895 9.150 8.190 0.108 0.000 0.429 124 A N 5.353 128.176 122.820 0.004 0.000 2.539 124 A HA 1.136 nan 4.320 nan 0.000 0.296 124 A C -3.007 174.562 177.584 -0.026 0.000 1.073 124 A CA -1.406 50.650 52.037 0.031 0.000 0.700 124 A CB 3.662 22.712 19.000 0.084 0.000 1.296 124 A HN 0.609 8.637 8.150 -0.203 0.000 0.405 125 Y N -3.579 116.737 120.300 0.027 0.000 2.624 125 Y HA 0.767 nan 4.550 nan 0.000 0.334 125 Y C -3.070 172.963 175.900 0.221 0.000 1.155 125 Y CA -1.811 56.372 58.100 0.139 0.000 1.046 125 Y CB 2.709 41.198 38.460 0.048 0.000 1.316 125 Y HN 0.476 8.807 8.280 0.085 0.000 0.457 126 I N 1.319 121.995 120.570 0.176 0.000 2.328 126 I HA 0.366 nan 4.170 nan 0.000 0.287 126 I C -2.018 174.128 176.117 0.047 0.000 1.012 126 I CA -3.336 57.953 61.300 -0.020 0.000 1.195 126 I CB 0.627 38.623 38.000 -0.006 0.000 1.350 126 I HN -0.102 8.351 8.210 0.405 0.000 0.464 127 P HA -0.127 nan 4.420 nan 0.000 0.262 127 P C -1.948 175.413 177.300 0.102 0.000 1.182 127 P CA 0.316 63.493 63.100 0.128 0.000 0.761 127 P CB 0.345 32.064 31.700 0.031 0.000 0.795 128 K N 4.082 124.560 120.400 0.131 0.000 3.946 128 K HA 0.063 nan 4.320 nan 0.000 0.173 128 K C -0.062 176.576 176.600 0.064 0.000 1.146 128 K CA 0.010 56.343 56.287 0.077 0.000 1.694 128 K CB 1.104 33.647 32.500 0.072 0.000 2.333 128 K HN 0.275 8.635 8.250 0.185 0.000 0.498 129 D N -2.979 117.456 120.400 0.058 0.000 2.234 129 D HA 0.142 nan 4.640 nan 0.000 0.205 129 D C -0.205 176.127 176.300 0.054 0.000 0.962 129 D CA 2.099 56.127 54.000 0.046 0.000 0.855 129 D CB 1.304 42.124 40.800 0.034 0.000 0.951 129 D HN 0.161 8.566 8.370 0.058 0.000 0.500 130 S N -3.724 112.020 115.700 0.073 0.000 2.599 130 S HA 0.623 nan 4.470 nan 0.000 0.287 130 S C -1.562 173.115 174.600 0.129 0.000 1.105 130 S CA -1.147 57.099 58.200 0.077 0.000 0.899 130 S CB 3.194 66.424 63.200 0.051 0.000 1.100 130 S HN -0.487 7.873 8.310 0.084 0.000 0.482 131 V N 0.411 120.399 119.914 0.124 0.000 2.513 131 V HA 0.523 nan 4.120 nan 0.000 0.299 131 V C -1.401 174.765 176.094 0.121 0.000 1.035 131 V CA -1.136 61.278 62.300 0.191 0.000 0.889 131 V CB 2.010 33.922 31.823 0.147 0.000 0.988 131 V HN 0.728 8.971 8.190 0.088 0.000 0.440 132 I N 6.034 126.672 120.570 0.112 0.000 2.488 132 I HA 0.464 nan 4.170 nan 0.000 0.299 132 I C -0.368 175.777 176.117 0.047 0.000 0.984 132 I CA -1.815 59.493 61.300 0.012 0.000 1.250 132 I CB 3.114 41.037 38.000 -0.128 0.000 1.389 132 I HN -0.163 8.190 8.210 0.237 0.000 0.488 133 G N 5.392 114.203 108.800 0.019 0.000 2.343 133 G HA2 -0.010 nan 3.960 nan 0.000 0.254 133 G HA3 -0.010 nan 3.960 nan 0.000 0.254 133 G C 0.365 175.278 174.900 0.021 0.000 1.277 133 G CA -0.382 44.732 45.100 0.022 0.000 0.909 133 G HN -0.244 8.048 8.290 0.003 0.000 0.502 134 L N 3.526 124.773 121.223 0.041 0.000 2.021 134 L HA -0.595 nan 4.340 nan 0.000 0.215 134 L C 1.830 178.709 176.870 0.015 0.000 1.074 134 L CA 3.343 58.209 54.840 0.043 0.000 0.760 134 L CB -0.285 41.800 42.059 0.044 0.000 0.889 134 L HN 0.310 8.568 8.230 0.047 0.000 0.433 135 S N -2.673 113.029 115.700 0.002 0.000 2.370 135 S HA -0.372 nan 4.470 nan 0.000 0.226 135 S C 1.981 176.564 174.600 -0.030 0.000 1.033 135 S CA 2.713 60.905 58.200 -0.013 0.000 1.011 135 S CB -0.715 62.475 63.200 -0.016 0.000 0.852 135 S HN 0.038 8.351 8.310 0.005 0.000 0.457 136 K N 1.206 121.584 120.400 -0.037 0.000 2.113 136 K HA -0.270 nan 4.320 nan 0.000 0.208 136 K C 2.207 178.767 176.600 -0.067 0.000 1.047 136 K CA 2.159 58.406 56.287 -0.066 0.000 0.928 136 K CB -0.866 31.596 32.500 -0.063 0.000 0.716 136 K HN -0.487 7.649 8.250 -0.025 0.099 0.446 137 I N -0.304 120.242 120.570 -0.040 0.000 2.179 137 I HA -0.546 nan 4.170 nan 0.000 0.242 137 I C 1.584 177.695 176.117 -0.010 0.000 1.088 137 I CA 3.727 65.012 61.300 -0.026 0.000 1.357 137 I CB -0.571 37.428 38.000 -0.001 0.000 1.051 137 I HN -0.459 7.625 8.210 -0.027 0.111 0.409 138 N N -0.442 118.252 118.700 -0.010 0.000 2.120 138 N HA -0.347 nan 4.740 nan 0.000 0.188 138 N C 2.404 177.904 175.510 -0.017 0.000 1.024 138 N CA 3.731 56.777 53.050 -0.006 0.000 0.852 138 N CB -0.207 38.274 38.487 -0.010 0.000 1.003 138 N HN -0.724 7.650 8.380 -0.011 0.000 0.424 139 R N -0.178 120.294 120.500 -0.047 0.000 2.081 139 R HA -0.278 nan 4.340 nan 0.000 0.235 139 R C 2.444 178.690 176.300 -0.089 0.000 1.131 139 R CA 3.428 59.480 56.100 -0.081 0.000 0.960 139 R CB -0.177 30.045 30.300 -0.129 0.000 0.856 139 R HN -0.024 8.146 8.270 -0.051 0.070 0.436 140 I N -0.186 120.330 120.570 -0.090 0.000 2.226 140 I HA -0.456 nan 4.170 nan 0.000 0.245 140 I C 1.813 178.059 176.117 0.216 0.000 1.100 140 I CA 4.252 65.545 61.300 -0.012 0.000 1.374 140 I CB -0.285 37.740 38.000 0.041 0.000 1.057 140 I HN 0.092 8.247 8.210 -0.091 0.000 0.413 141 V N -0.051 119.947 119.914 0.139 0.000 2.287 141 V HA -0.565 nan 4.120 nan 0.000 0.248 141 V C 1.972 178.145 176.094 0.133 0.000 1.053 141 V CA 4.531 66.922 62.300 0.151 0.000 1.027 141 V CB -0.995 30.872 31.823 0.073 0.000 0.646 141 V HN -0.211 8.022 8.190 0.071 0.000 0.447 142 Q N -0.086 119.753 119.800 0.065 0.000 2.061 142 Q HA -0.408 nan 4.340 nan 0.000 0.204 142 Q C 1.914 177.922 176.000 0.014 0.000 0.984 142 Q CA 3.310 59.127 55.803 0.022 0.000 0.846 142 Q CB -0.016 28.718 28.738 -0.006 0.000 0.902 142 Q HN -0.281 8.014 8.270 0.043 0.000 0.421 143 F N 1.185 121.037 119.950 -0.163 0.000 2.027 143 F HA -0.461 nan 4.527 nan 0.000 0.297 143 F C 1.754 177.365 175.800 -0.315 0.000 1.129 143 F CA 3.548 61.359 58.000 -0.314 0.000 1.195 143 F CB -0.020 38.656 39.000 -0.540 0.000 0.960 143 F HN -0.156 8.211 8.300 0.111 0.000 0.485 144 F N -4.396 115.536 119.950 -0.030 0.000 2.293 144 F HA -0.324 nan 4.527 nan 0.000 0.300 144 F C 0.851 176.569 175.800 -0.137 0.000 1.086 144 F CA 2.487 60.407 58.000 -0.133 0.000 1.375 144 F CB -0.330 38.706 39.000 0.059 0.000 1.045 144 F HN -0.637 7.805 8.300 0.238 0.000 0.516 145 A N -3.006 119.844 122.820 0.051 0.000 1.969 145 A HA -0.159 nan 4.320 nan 0.000 0.218 145 A C 1.483 179.021 177.584 -0.076 0.000 1.169 145 A CA 1.682 53.718 52.037 -0.002 0.000 0.635 145 A CB 0.005 19.003 19.000 -0.002 0.000 0.810 145 A HN -0.352 7.740 8.150 0.085 0.109 0.445 146 Q N -1.721 117.990 119.800 -0.148 0.000 3.141 146 Q HA -0.074 nan 4.340 nan 0.000 0.304 146 Q C -1.361 174.551 176.000 -0.147 0.000 1.305 146 Q CA -0.638 55.059 55.803 -0.176 0.000 0.929 146 Q CB -2.174 26.439 28.738 -0.208 0.000 1.701 146 Q HN -0.226 7.837 8.270 -0.168 0.106 0.483 147 R N -0.942 119.526 120.500 -0.053 0.000 2.692 147 R HA 0.304 nan 4.340 nan 0.000 0.269 147 R C -3.179 173.126 176.300 0.008 0.000 1.030 147 R CA -2.726 53.372 56.100 -0.003 0.000 0.882 147 R CB 2.395 32.636 30.300 -0.099 0.000 1.250 147 R HN -0.186 7.987 8.270 -0.052 0.066 0.465 148 P HA -0.065 nan 4.420 nan 0.000 0.276 148 P C -1.640 175.614 177.300 -0.078 0.000 1.264 148 P CA 0.093 63.065 63.100 -0.214 0.000 0.769 148 P CB 0.304 31.768 31.700 -0.393 0.000 0.840 149 Q N 4.146 123.921 119.800 -0.042 0.000 2.486 149 Q HA 0.434 nan 4.340 nan 0.000 0.274 149 Q C -1.642 174.344 176.000 -0.023 0.000 1.076 149 Q CA -1.993 53.802 55.803 -0.015 0.000 0.872 149 Q CB 4.786 33.525 28.738 0.000 0.000 1.383 149 Q HN 0.854 9.097 8.270 -0.047 0.000 0.478 150 V N 0.877 120.784 119.914 -0.011 0.000 2.567 150 V HA 0.204 nan 4.120 nan 0.000 0.298 150 V C 0.183 176.295 176.094 0.029 0.000 1.047 150 V CA -0.844 61.440 62.300 -0.027 0.000 0.880 150 V CB 2.476 34.273 31.823 -0.044 0.000 1.009 150 V HN 0.226 8.420 8.190 0.007 0.000 0.429 151 Q N 7.812 127.665 119.800 0.088 0.000 2.197 151 Q HA -0.426 nan 4.340 nan 0.000 0.211 151 Q C 1.293 177.324 176.000 0.052 0.000 0.993 151 Q CA 3.767 59.626 55.803 0.094 0.000 0.883 151 Q CB 0.148 28.995 28.738 0.183 0.000 0.916 151 Q HN 0.676 9.037 8.270 0.151 0.000 0.418 152 E N -2.301 117.922 120.200 0.037 0.000 2.118 152 E HA -0.308 nan 4.350 nan 0.000 0.195 152 E C 2.519 179.128 176.600 0.015 0.000 0.992 152 E CA 3.369 59.783 56.400 0.024 0.000 0.804 152 E CB -0.831 28.881 29.700 0.020 0.000 0.741 152 E HN 0.472 8.835 8.360 0.035 0.017 0.458 153 R N -0.751 119.758 120.500 0.015 0.000 2.062 153 R HA -0.180 nan 4.340 nan 0.000 0.226 153 R C 2.065 178.363 176.300 -0.003 0.000 1.125 153 R CA 2.690 58.796 56.100 0.009 0.000 0.966 153 R CB 0.073 30.385 30.300 0.021 0.000 0.861 153 R HN -0.337 7.828 8.270 0.019 0.116 0.433 154 L N -1.007 120.223 121.223 0.012 0.000 1.997 154 L HA -0.444 nan 4.340 nan 0.000 0.216 154 L C 1.680 178.537 176.870 -0.021 0.000 1.074 154 L CA 3.646 58.494 54.840 0.013 0.000 0.763 154 L CB -0.523 41.556 42.059 0.033 0.000 0.890 154 L HN 0.014 8.257 8.230 0.021 0.000 0.434 155 T N 0.534 115.083 114.554 -0.009 0.000 2.720 155 T HA -0.391 nan 4.350 nan 0.000 0.268 155 T C 2.415 177.082 174.700 -0.056 0.000 1.037 155 T CA 4.778 66.867 62.100 -0.018 0.000 1.144 155 T CB -0.717 68.155 68.868 0.006 0.000 0.864 155 T HN -0.123 8.123 8.240 0.009 0.000 0.444 156 Q N 0.887 120.655 119.800 -0.053 0.000 2.050 156 Q HA -0.340 nan 4.340 nan 0.000 0.202 156 Q C 2.308 178.231 176.000 -0.128 0.000 0.980 156 Q CA 3.181 58.943 55.803 -0.068 0.000 0.840 156 Q CB -0.919 27.793 28.738 -0.043 0.000 0.898 156 Q HN -0.535 7.644 8.270 -0.032 0.072 0.424 157 Q N -0.274 119.418 119.800 -0.181 0.000 2.030 157 Q HA -0.331 nan 4.340 nan 0.000 0.204 157 Q C 2.617 178.276 176.000 -0.567 0.000 0.986 157 Q CA 3.268 58.841 55.803 -0.383 0.000 0.843 157 Q CB -0.036 28.431 28.738 -0.451 0.000 0.904 157 Q HN 0.069 8.263 8.270 -0.126 0.000 0.420 158 I N -0.471 119.845 120.570 -0.423 0.000 2.163 158 I HA -0.531 nan 4.170 nan 0.000 0.243 158 I C 1.865 177.882 176.117 -0.168 0.000 1.085 158 I CA 3.666 64.804 61.300 -0.270 0.000 1.347 158 I CB -0.372 37.580 38.000 -0.080 0.000 1.044 158 I HN -0.266 7.768 8.210 -0.293 0.000 0.408 159 L N -0.186 120.953 121.223 -0.139 0.000 1.971 159 L HA -0.425 nan 4.340 nan 0.000 0.215 159 L C 1.683 178.499 176.870 -0.091 0.000 1.072 159 L CA 3.754 58.529 54.840 -0.107 0.000 0.758 159 L CB -0.341 41.661 42.059 -0.096 0.000 0.889 159 L HN -0.426 7.722 8.230 -0.136 0.000 0.433 160 I N -1.895 118.613 120.570 -0.103 0.000 2.179 160 I HA -0.675 nan 4.170 nan 0.000 0.242 160 I C 1.593 177.685 176.117 -0.040 0.000 1.088 160 I CA 4.323 65.581 61.300 -0.069 0.000 1.357 160 I CB -0.633 37.324 38.000 -0.071 0.000 1.051 160 I HN -0.304 7.830 8.210 -0.127 0.000 0.409 161 A N -0.004 122.780 122.820 -0.060 0.000 1.892 161 A HA -0.360 nan 4.320 nan 0.000 0.218 161 A C 2.091 179.730 177.584 0.091 0.000 1.188 161 A CA 3.391 55.483 52.037 0.092 0.000 0.631 161 A CB -0.942 18.179 19.000 0.201 0.000 0.822 161 A HN 0.068 8.112 8.150 -0.176 0.000 0.447 162 L N -2.479 118.756 121.223 0.020 0.000 2.027 162 L HA -0.522 nan 4.340 nan 0.000 0.206 162 L C 2.353 179.201 176.870 -0.037 0.000 1.074 162 L CA 3.148 57.973 54.840 -0.025 0.000 0.745 162 L CB -0.395 41.620 42.059 -0.075 0.000 0.898 162 L HN 0.004 8.224 8.230 -0.017 0.000 0.433 163 Q N -1.471 118.313 119.800 -0.027 0.000 2.077 163 Q HA -0.477 nan 4.340 nan 0.000 0.206 163 Q C 2.756 178.755 176.000 -0.002 0.000 0.989 163 Q CA 3.712 59.509 55.803 -0.010 0.000 0.853 163 Q CB -0.230 28.504 28.738 -0.008 0.000 0.907 163 Q HN 0.237 8.486 8.270 -0.034 0.000 0.418 164 T N 1.888 116.444 114.554 0.004 0.000 2.622 164 T HA -0.263 nan 4.350 nan 0.000 0.266 164 T C 1.900 176.608 174.700 0.013 0.000 1.047 164 T CA 3.988 66.094 62.100 0.009 0.000 1.159 164 T CB -0.367 68.511 68.868 0.016 0.000 0.863 164 T HN -0.057 8.185 8.240 0.004 0.000 0.422 165 L N -0.634 120.605 121.223 0.027 0.000 2.046 165 L HA -0.285 nan 4.340 nan 0.000 0.208 165 L C 2.075 178.941 176.870 -0.007 0.000 1.077 165 L CA 2.885 57.740 54.840 0.026 0.000 0.747 165 L CB 0.081 42.175 42.059 0.060 0.000 0.896 165 L HN -0.349 7.907 8.230 0.044 0.000 0.432 166 L N -5.628 115.573 121.223 -0.036 0.000 2.313 166 L HA -0.050 nan 4.340 nan 0.000 0.214 166 L C 0.955 177.830 176.870 0.009 0.000 1.119 166 L CA 0.448 55.262 54.840 -0.043 0.000 0.809 166 L CB 0.351 42.340 42.059 -0.116 0.000 0.933 166 L HN 0.107 8.312 8.230 -0.043 0.000 0.449 167 G N -1.305 107.502 108.800 0.011 0.000 2.225 167 G HA2 -0.441 nan 3.960 nan 0.000 0.264 167 G HA3 -0.441 nan 3.960 nan 0.000 0.264 167 G C -1.407 173.514 174.900 0.034 0.000 1.060 167 G CA 0.734 45.846 45.100 0.020 0.000 0.833 167 G HN -0.154 8.110 8.290 0.004 0.027 0.498 168 T N -1.426 113.153 114.554 0.042 0.000 2.956 168 T HA 0.212 nan 4.350 nan 0.000 0.312 168 T C -2.201 172.535 174.700 0.060 0.000 1.151 168 T CA -1.008 61.130 62.100 0.063 0.000 1.024 168 T CB 2.871 71.807 68.868 0.114 0.000 1.140 168 T HN -0.714 7.545 8.240 0.031 0.000 0.473 169 N N 0.024 118.758 118.700 0.056 0.000 2.422 169 N HA -0.055 nan 4.740 nan 0.000 0.181 169 N C -0.209 175.362 175.510 0.102 0.000 1.080 169 N CA 0.441 53.523 53.050 0.054 0.000 0.893 169 N CB 0.350 38.858 38.487 0.035 0.000 0.973 169 N HN 0.342 8.752 8.380 0.049 0.000 0.456 170 N N 0.727 119.513 118.700 0.143 0.000 2.892 170 N HA -0.038 nan 4.740 nan 0.000 0.300 170 N C -2.134 173.627 175.510 0.418 0.000 1.211 170 N CA 0.437 53.650 53.050 0.272 0.000 1.158 170 N CB -1.172 37.407 38.487 0.154 0.000 1.455 170 N HN -0.120 8.275 8.380 0.114 0.053 0.524 171 V N 0.417 120.472 119.914 0.236 0.000 2.925 171 V HA 0.792 nan 4.120 nan 0.000 0.311 171 V C -2.461 173.370 176.094 -0.438 0.000 1.104 171 V CA -1.292 60.972 62.300 -0.059 0.000 0.954 171 V CB 4.478 36.277 31.823 -0.040 0.000 1.022 171 V HN 0.008 8.280 8.190 0.200 0.038 0.427 172 A N 4.021 126.330 122.820 -0.852 0.000 2.455 172 A HA 0.956 nan 4.320 nan 0.000 0.300 172 A C -2.708 174.476 177.584 -0.667 0.000 1.040 172 A CA -1.177 50.219 52.037 -1.067 0.000 0.697 172 A CB 3.406 21.003 19.000 -2.337 0.000 1.265 172 A HN 0.668 8.371 8.150 -0.745 0.000 0.407 173 V N 1.821 121.533 119.914 -0.335 0.000 2.686 173 V HA 0.701 nan 4.120 nan 0.000 0.306 173 V C -2.175 173.968 176.094 0.082 0.000 1.065 173 V CA -0.728 61.531 62.300 -0.069 0.000 0.894 173 V CB 3.364 35.149 31.823 -0.063 0.000 1.004 173 V HN 0.750 8.755 8.190 -0.309 0.000 0.424 174 S N 4.417 120.237 115.700 0.200 0.000 2.557 174 S HA 0.987 nan 4.470 nan 0.000 0.291 174 S C -1.898 172.760 174.600 0.097 0.000 1.116 174 S CA -2.176 56.130 58.200 0.177 0.000 0.992 174 S CB 1.944 65.273 63.200 0.214 0.000 1.028 174 S HN 0.647 9.088 8.310 0.219 0.000 0.484 175 I N 5.790 126.403 120.570 0.071 0.000 2.499 175 I HA 0.569 nan 4.170 nan 0.000 0.288 175 I C -2.715 173.433 176.117 0.052 0.000 1.048 175 I CA -0.692 60.639 61.300 0.052 0.000 1.062 175 I CB 3.762 41.789 38.000 0.045 0.000 1.238 175 I HN 1.024 9.278 8.210 0.074 0.000 0.426 176 D N 6.942 127.366 120.400 0.041 0.000 2.492 176 D HA 0.732 nan 4.640 nan 0.000 0.248 176 D C -2.619 173.703 176.300 0.036 0.000 1.101 176 D CA -1.464 52.562 54.000 0.044 0.000 0.840 176 D CB 3.506 44.328 40.800 0.037 0.000 1.209 176 D HN 0.493 8.883 8.370 0.033 0.000 0.524 177 A N 3.723 126.572 122.820 0.048 0.000 2.587 177 A HA 0.859 nan 4.320 nan 0.000 0.293 177 A C -2.689 174.917 177.584 0.038 0.000 1.087 177 A CA -0.944 51.098 52.037 0.008 0.000 0.692 177 A CB 4.244 23.202 19.000 -0.070 0.000 1.291 177 A HN 0.794 8.991 8.150 0.079 0.000 0.407 178 V N 0.175 120.070 119.914 -0.031 0.000 2.427 178 V HA 0.343 nan 4.120 nan 0.000 0.286 178 V C -1.145 174.871 176.094 -0.130 0.000 1.034 178 V CA -0.947 61.319 62.300 -0.057 0.000 0.893 178 V CB 1.701 33.438 31.823 -0.143 0.000 0.982 178 V HN 0.461 8.516 8.190 -0.048 0.105 0.452 179 H N 6.310 125.293 119.070 -0.145 0.000 2.541 179 H HA 0.420 nan 4.556 nan 0.000 0.316 179 H C 0.719 175.951 175.328 -0.158 0.000 1.043 179 H CA -0.943 55.062 56.048 -0.071 0.000 1.232 179 H CB 1.221 30.971 29.762 -0.019 0.000 1.406 179 H HN 0.355 8.714 8.280 0.131 0.000 0.469 180 Y N 4.132 124.479 120.300 0.079 0.000 2.574 180 Y HA -0.244 nan 4.550 nan 0.000 0.294 180 Y C 1.732 177.662 175.900 0.050 0.000 1.142 180 Y CA 3.946 62.077 58.100 0.051 0.000 1.314 180 Y CB -0.526 37.951 38.460 0.027 0.000 0.991 180 Y HN 0.580 9.050 8.280 0.317 0.000 0.555 181 c N -0.056 118.650 118.600 0.177 0.000 2.422 181 c HA -0.344 nan 4.570 nan 0.000 0.279 181 c C 1.239 175.332 174.090 0.005 0.000 1.305 181 c CA 4.657 61.042 56.329 0.094 0.000 1.757 181 c CB -1.807 40.829 42.510 0.209 0.000 1.962 181 c HN 0.431 8.749 8.230 0.230 0.049 0.499 182 V N -1.110 118.819 119.914 0.026 0.000 2.795 182 V HA -0.166 nan 4.120 nan 0.000 0.243 182 V C 1.541 177.612 176.094 -0.039 0.000 1.069 182 V CA 3.626 65.916 62.300 -0.017 0.000 1.089 182 V CB -0.121 31.689 31.823 -0.022 0.000 0.756 182 V HN 0.087 8.153 8.190 0.061 0.160 0.471 183 K N 0.162 120.514 120.400 -0.080 0.000 2.044 183 K HA -0.165 nan 4.320 nan 0.000 0.204 183 K C 1.449 178.051 176.600 0.003 0.000 1.045 183 K CA 3.014 59.243 56.287 -0.096 0.000 0.951 183 K CB 0.278 32.605 32.500 -0.288 0.000 0.738 183 K HN -0.039 8.149 8.250 -0.104 0.000 0.443 184 A N -2.665 120.211 122.820 0.093 0.000 2.168 184 A HA -0.065 nan 4.320 nan 0.000 0.215 184 A C -0.575 177.049 177.584 0.067 0.000 1.152 184 A CA 1.371 53.496 52.037 0.146 0.000 0.716 184 A CB 0.555 19.710 19.000 0.258 0.000 0.794 184 A HN -0.230 7.868 8.150 0.105 0.115 0.465 185 R N -5.469 115.045 120.500 0.024 0.000 2.829 185 R HA 0.072 nan 4.340 nan 0.000 0.267 185 R C -0.739 175.539 176.300 -0.036 0.000 1.051 185 R CA -0.499 55.595 56.100 -0.009 0.000 0.927 185 R CB 1.910 32.196 30.300 -0.023 0.000 1.292 185 R HN -0.856 7.382 8.270 0.015 0.041 0.445 186 G N 1.411 110.187 108.800 -0.041 0.000 2.565 186 G HA2 -0.356 nan 3.960 nan 0.000 0.295 186 G HA3 -0.356 nan 3.960 nan 0.000 0.295 186 G C 0.272 175.163 174.900 -0.014 0.000 1.165 186 G CA 1.085 46.164 45.100 -0.035 0.000 0.977 186 G HN 0.240 8.510 8.290 -0.033 0.000 0.546 187 I N 4.430 124.993 120.570 -0.013 0.000 3.111 187 I HA -0.171 nan 4.170 nan 0.000 0.272 187 I C -0.643 175.469 176.117 -0.009 0.000 1.268 187 I CA -0.416 60.879 61.300 -0.008 0.000 1.467 187 I CB -0.000 37.996 38.000 -0.007 0.000 1.087 187 I HN 0.084 8.283 8.210 -0.017 0.000 0.467 188 R N -1.510 118.982 120.500 -0.012 0.000 3.188 188 R HA -0.339 nan 4.340 nan 0.000 0.247 188 R C -1.217 175.073 176.300 -0.015 0.000 0.918 188 R CA 0.563 56.657 56.100 -0.010 0.000 0.629 188 R CB -2.605 27.695 30.300 0.001 0.000 1.087 188 R HN -0.538 7.680 8.270 -0.017 0.042 0.462 189 D N 0.010 120.395 120.400 -0.026 0.000 2.365 189 D HA 0.051 nan 4.640 nan 0.000 0.237 189 D C -0.523 175.752 176.300 -0.042 0.000 1.190 189 D CA -0.210 53.773 54.000 -0.028 0.000 0.867 189 D CB 0.578 41.361 40.800 -0.029 0.000 1.050 189 D HN -0.530 7.822 8.370 -0.029 0.000 0.491 190 A N 4.389 127.190 122.820 -0.031 0.000 2.206 190 A HA 0.051 nan 4.320 nan 0.000 0.211 190 A C 0.641 178.201 177.584 -0.039 0.000 1.158 190 A CA 1.559 53.575 52.037 -0.035 0.000 0.761 190 A CB 0.596 19.588 19.000 -0.014 0.000 0.801 190 A HN 0.287 8.425 8.150 -0.021 0.000 0.473 191 T N -7.315 107.218 114.554 -0.035 0.000 2.954 191 T HA 0.209 nan 4.350 nan 0.000 0.252 191 T C 0.592 175.275 174.700 -0.028 0.000 0.983 191 T CA -0.441 61.642 62.100 -0.029 0.000 0.941 191 T CB 0.884 69.741 68.868 -0.019 0.000 1.141 191 T HN -0.441 8.008 8.240 -0.032 -0.228 0.500 192 S N 4.300 119.981 115.700 -0.030 0.000 2.572 192 S HA -0.043 nan 4.470 nan 0.000 0.279 192 S C -0.660 173.931 174.600 -0.016 0.000 1.341 192 S CA 0.391 58.578 58.200 -0.021 0.000 1.043 192 S CB 0.821 64.008 63.200 -0.023 0.000 0.887 192 S HN -0.481 8.081 8.310 -0.034 -0.272 0.516 193 A N 1.736 124.558 122.820 0.004 0.000 2.515 193 A HA 0.457 nan 4.320 nan 0.000 0.298 193 A C -1.255 176.353 177.584 0.040 0.000 1.059 193 A CA -0.295 51.759 52.037 0.029 0.000 0.698 193 A CB 2.484 21.499 19.000 0.025 0.000 1.289 193 A HN 0.067 8.218 8.150 0.002 0.000 0.404 194 T N 3.837 118.439 114.554 0.079 0.000 2.823 194 T HA 0.329 nan 4.350 nan 0.000 0.279 194 T C -1.003 173.742 174.700 0.076 0.000 0.998 194 T CA -0.423 61.715 62.100 0.063 0.000 0.994 194 T CB 1.780 70.676 68.868 0.047 0.000 0.960 194 T HN 0.455 8.774 8.240 0.131 0.000 0.448 195 T N 6.339 120.925 114.554 0.053 0.000 2.824 195 T HA 0.682 nan 4.350 nan 0.000 0.282 195 T C -1.100 173.632 174.700 0.053 0.000 0.993 195 T CA -0.503 61.629 62.100 0.053 0.000 0.967 195 T CB 1.552 70.446 68.868 0.042 0.000 0.960 195 T HN 0.278 8.542 8.240 0.040 0.000 0.441 196 T N 1.703 116.293 114.554 0.060 0.000 2.893 196 T HA 0.553 nan 4.350 nan 0.000 0.293 196 T C -2.039 172.701 174.700 0.066 0.000 1.027 196 T CA -1.363 60.771 62.100 0.057 0.000 0.988 196 T CB 2.257 71.156 68.868 0.052 0.000 1.043 196 T HN 0.727 9.005 8.240 0.064 0.000 0.461 197 T N -2.259 112.337 114.554 0.069 0.000 2.900 197 T HA 0.810 nan 4.350 nan 0.000 0.295 197 T C -1.518 173.211 174.700 0.049 0.000 1.044 197 T CA -2.426 59.727 62.100 0.088 0.000 0.995 197 T CB 2.216 71.174 68.868 0.149 0.000 1.072 197 T HN -0.055 8.222 8.240 0.061 0.000 0.473 198 S N 1.558 117.266 115.700 0.015 0.000 2.647 198 S HA 0.357 nan 4.470 nan 0.000 0.300 198 S C -1.872 172.684 174.600 -0.073 0.000 1.129 198 S CA -0.894 57.294 58.200 -0.020 0.000 1.029 198 S CB 1.875 65.054 63.200 -0.034 0.000 1.007 198 S HN 1.004 9.322 8.310 0.012 0.000 0.484 199 L N 3.542 124.738 121.223 -0.046 0.000 2.341 199 L HA 0.790 nan 4.340 nan 0.000 0.278 199 L C -1.083 175.784 176.870 -0.005 0.000 1.005 199 L CA -0.989 53.814 54.840 -0.061 0.000 0.818 199 L CB 2.196 44.267 42.059 0.021 0.000 1.259 199 L HN 0.409 8.632 8.230 -0.012 0.000 0.418 200 G N -0.529 108.282 108.800 0.019 0.000 2.537 200 G HA2 0.482 nan 3.960 nan 0.000 0.308 200 G HA3 0.482 nan 3.960 nan 0.000 0.308 200 G C -1.236 173.746 174.900 0.137 0.000 1.237 200 G CA -1.733 43.401 45.100 0.057 0.000 0.968 200 G HN 0.410 8.692 8.290 -0.014 0.000 0.481 201 G N 1.265 110.111 108.800 0.077 0.000 2.614 201 G HA2 -0.496 nan 3.960 nan 0.000 0.303 201 G HA3 -0.496 nan 3.960 nan 0.000 0.303 201 G C 1.180 176.086 174.900 0.010 0.000 1.270 201 G CA 1.075 46.204 45.100 0.048 0.000 0.988 201 G HN 0.120 8.439 8.290 0.049 0.000 0.551 202 L N 2.211 123.387 121.223 -0.079 0.000 2.187 202 L HA -0.420 nan 4.340 nan 0.000 0.213 202 L C 2.583 179.330 176.870 -0.205 0.000 1.100 202 L CA 2.727 57.455 54.840 -0.187 0.000 0.765 202 L CB -0.145 41.724 42.059 -0.316 0.000 0.904 202 L HN 0.187 8.778 8.230 -0.076 -0.407 0.437 203 F N -3.105 116.809 119.950 -0.061 0.000 2.408 203 F HA -0.374 nan 4.527 nan 0.000 0.300 203 F C 1.394 177.159 175.800 -0.058 0.000 1.090 203 F CA 3.355 61.309 58.000 -0.077 0.000 1.427 203 F CB -0.748 38.148 39.000 -0.173 0.000 1.070 203 F HN -0.445 7.832 8.300 0.011 0.030 0.549 204 K N -1.479 118.977 120.400 0.093 0.000 2.306 204 K HA -0.014 nan 4.320 nan 0.000 0.200 204 K C 1.883 178.483 176.600 0.000 0.000 1.083 204 K CA 1.718 58.033 56.287 0.046 0.000 0.959 204 K CB 0.796 33.320 32.500 0.041 0.000 0.994 204 K HN -0.233 7.888 8.250 0.071 0.171 0.492 205 S N 0.451 116.141 115.700 -0.016 0.000 2.336 205 S HA -0.170 nan 4.470 nan 0.000 0.214 205 S C 0.380 174.947 174.600 -0.055 0.000 1.032 205 S CA 2.823 61.003 58.200 -0.034 0.000 1.001 205 S CB 0.314 63.492 63.200 -0.037 0.000 0.953 205 S HN -0.205 8.099 8.310 -0.009 0.000 0.430 206 S N 2.766 118.420 115.700 -0.078 0.000 2.443 206 S HA -0.064 nan 4.470 nan 0.000 0.284 206 S C 0.464 175.000 174.600 -0.107 0.000 1.206 206 S CA -0.325 57.820 58.200 -0.091 0.000 1.074 206 S CB 0.119 63.249 63.200 -0.118 0.000 0.963 206 S HN -0.457 7.701 8.310 -0.091 0.098 0.501 207 Q N 9.253 128.984 119.800 -0.116 0.000 2.170 207 Q HA -0.371 nan 4.340 nan 0.000 0.203 207 Q C 1.442 177.326 176.000 -0.193 0.000 0.976 207 Q CA 3.436 59.110 55.803 -0.215 0.000 0.858 207 Q CB -0.165 28.478 28.738 -0.160 0.000 0.907 207 Q HN 0.812 9.031 8.270 -0.086 0.000 0.433 208 N N -0.768 117.889 118.700 -0.073 0.000 2.058 208 N HA -0.247 nan 4.740 nan 0.000 0.191 208 N C 1.969 177.479 175.510 -0.000 0.000 1.037 208 N CA 3.364 56.410 53.050 -0.008 0.000 0.848 208 N CB -0.220 38.259 38.487 -0.015 0.000 1.021 208 N HN -0.186 8.124 8.380 -0.070 0.028 0.422 209 T N 3.470 117.987 114.554 -0.061 0.000 2.746 209 T HA -0.293 nan 4.350 nan 0.000 0.267 209 T C 1.801 176.534 174.700 0.056 0.000 1.039 209 T CA 4.350 66.394 62.100 -0.093 0.000 1.142 209 T CB -0.467 68.213 68.868 -0.314 0.000 0.866 209 T HN -0.434 7.750 8.240 -0.093 0.000 0.444 210 R N 1.561 122.082 120.500 0.037 0.000 2.094 210 R HA -0.480 nan 4.340 nan 0.000 0.239 210 R C 1.929 178.381 176.300 0.254 0.000 1.137 210 R CA 3.834 60.026 56.100 0.153 0.000 0.943 210 R CB -0.077 30.197 30.300 -0.044 0.000 0.850 210 R HN 0.249 8.484 8.270 -0.058 0.000 0.433 211 H N -1.554 117.606 119.070 0.150 0.000 2.423 211 H HA -0.241 nan 4.556 nan 0.000 0.297 211 H C 2.715 178.112 175.328 0.116 0.000 1.075 211 H CA 2.646 58.763 56.048 0.115 0.000 1.342 211 H CB 0.063 29.864 29.762 0.066 0.000 1.395 211 H HN -0.031 8.225 8.280 -0.040 0.000 0.530 212 E N 0.305 120.655 120.200 0.250 0.000 2.051 212 E HA -0.423 nan 4.350 nan 0.000 0.192 212 E C 2.157 178.893 176.600 0.227 0.000 0.991 212 E CA 2.946 59.460 56.400 0.189 0.000 0.799 212 E CB -0.134 29.659 29.700 0.154 0.000 0.748 212 E HN -0.416 8.076 8.360 0.220 0.000 0.449 213 F N 0.889 120.964 119.950 0.209 0.000 2.051 213 F HA -0.356 nan 4.527 nan 0.000 0.296 213 F C 1.296 177.175 175.800 0.132 0.000 1.122 213 F CA 3.132 61.256 58.000 0.206 0.000 1.201 213 F CB 0.278 39.460 39.000 0.303 0.000 0.978 213 F HN -0.389 8.210 8.300 0.499 0.000 0.472 214 L N -2.480 118.765 121.223 0.036 0.000 2.043 214 L HA -0.483 nan 4.340 nan 0.000 0.212 214 L C 2.185 178.976 176.870 -0.131 0.000 1.075 214 L CA 2.984 57.769 54.840 -0.093 0.000 0.752 214 L CB -0.541 41.612 42.059 0.156 0.000 0.891 214 L HN -0.130 8.326 8.230 0.377 0.000 0.432 215 R N -1.762 118.713 120.500 -0.043 0.000 2.120 215 R HA -0.226 nan 4.340 nan 0.000 0.234 215 R C 1.029 177.273 176.300 -0.093 0.000 1.123 215 R CA 2.342 58.410 56.100 -0.054 0.000 0.975 215 R CB 0.130 30.424 30.300 -0.011 0.000 0.866 215 R HN 0.124 8.414 8.270 0.040 0.004 0.446 216 A N -1.885 120.863 122.820 -0.120 0.000 2.016 216 A HA -0.029 nan 4.320 nan 0.000 0.217 216 A C -0.232 177.276 177.584 -0.127 0.000 1.162 216 A CA 1.124 53.105 52.037 -0.094 0.000 0.662 216 A CB 0.680 19.644 19.000 -0.059 0.000 0.812 216 A HN -0.494 7.462 8.150 -0.124 0.120 0.450 217 V N -1.601 118.127 119.914 -0.310 0.000 2.788 217 V HA -0.248 nan 4.120 nan 0.000 0.307 217 V C 0.330 176.371 176.094 -0.088 0.000 1.069 217 V CA 1.036 63.170 62.300 -0.277 0.000 1.173 217 V CB -0.732 30.853 31.823 -0.397 0.000 0.925 217 V HN -0.567 7.236 8.190 -0.415 0.138 0.492 218 R N 5.687 126.183 120.500 -0.006 0.000 1.041 218 R HA -0.379 nan 4.340 nan 0.000 0.426 218 R C -1.919 174.472 176.300 0.151 0.000 1.363 218 R CA 0.438 56.569 56.100 0.051 0.000 1.277 218 R CB 0.064 30.362 30.300 -0.004 0.000 3.597 218 R HN 0.493 8.740 8.270 -0.039 0.000 0.505 219 H N 1.781 120.747 119.070 -0.172 0.000 3.766 219 H HA 0.310 nan 4.556 nan 0.000 0.346 219 H C -1.406 173.754 175.328 -0.279 0.000 1.689 219 H CA -1.399 54.478 56.048 -0.285 0.000 1.205 219 H CB 3.444 33.115 29.762 -0.150 0.000 1.575 219 H HN 0.331 8.675 8.280 0.107 0.000 0.704 220 H N -0.193 118.947 119.070 0.118 0.000 2.637 220 H HA 0.196 nan 4.556 nan 0.000 0.363 220 H C -0.895 174.466 175.328 0.054 0.000 1.131 220 H CA -0.797 55.283 56.048 0.053 0.000 1.183 220 H CB 2.339 32.111 29.762 0.016 0.000 1.637 220 H HN 0.081 8.410 8.280 0.081 0.000 0.531 221 N N 0.000 118.802 118.700 0.171 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.108 53.050 0.096 0.000 0.885 221 N CB 0.000 38.535 38.487 0.079 0.000 1.341 221 N HN 0.000 8.485 8.380 0.175 0.000 0.667