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 1r8s_1_E DATA FIRST_RESID 62 DATA SEQUENCE NRKMAMGRKK FNMDPKKGIQ FLVENELLQN TPEEIARFLY KGEGLNKTAI DATA SEQUENCE GDYLGEREEL NLAVLHAFVD LHEFTDLNLV QALRQFLWSF RLPGKAQKID DATA SEQUENCE RMMEAFAQRY CLCNPGVFQS TDTCYVLSYS VIMLNTDLHN PNVRDKMGLE DATA SEQUENCE RFVAMNRGIN EGGDLPEELL RNLYDSIRNE PFKIPED 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 62 N HA 0.000 nan 4.740 nan 0.000 0.220 62 N C 0.000 175.538 175.510 0.046 0.000 1.280 62 N CA 0.000 53.069 53.050 0.031 0.000 0.885 62 N CB 0.000 38.503 38.487 0.027 0.000 1.341 63 R N -0.067 120.462 120.500 0.050 0.000 2.189 63 R HA 0.080 4.418 4.340 -0.004 0.000 0.223 63 R C 1.062 177.419 176.300 0.094 0.000 1.092 63 R CA 0.657 56.792 56.100 0.059 0.000 0.989 63 R CB -0.205 30.125 30.300 0.050 0.000 0.876 63 R HN 0.487 nan 8.270 nan 0.000 0.457 64 K N 0.446 120.919 120.400 0.123 0.000 2.097 64 K HA -0.139 4.179 4.320 -0.004 0.000 0.206 64 K C 1.932 178.688 176.600 0.262 0.000 1.049 64 K CA 1.047 57.473 56.287 0.233 0.000 0.933 64 K CB -0.147 32.450 32.500 0.162 0.000 0.717 64 K HN 0.073 nan 8.250 nan 0.000 0.442 65 M N 0.983 120.675 119.600 0.152 0.000 2.117 65 M HA -0.090 4.387 4.480 -0.004 0.000 0.262 65 M C 2.043 178.423 176.300 0.134 0.000 1.065 65 M CA 1.598 56.983 55.300 0.141 0.000 1.114 65 M CB -0.414 32.243 32.600 0.094 0.000 1.361 65 M HN 0.136 nan 8.290 nan 0.000 0.408 66 A N -0.337 122.539 122.820 0.094 0.000 1.933 66 A HA -0.206 4.112 4.320 -0.004 0.000 0.218 66 A C 2.311 179.921 177.584 0.043 0.000 1.175 66 A CA 2.017 54.092 52.037 0.063 0.000 0.628 66 A CB -0.876 18.149 19.000 0.042 0.000 0.814 66 A HN 0.681 nan 8.150 nan 0.000 0.444 67 M N -0.223 119.395 119.600 0.029 0.000 2.117 67 M HA -0.073 4.405 4.480 -0.004 0.000 0.262 67 M C 2.032 178.234 176.300 -0.163 0.000 1.065 67 M CA 1.975 57.220 55.300 -0.092 0.000 1.114 67 M CB -0.423 32.089 32.600 -0.148 0.000 1.361 67 M HN 0.358 nan 8.290 nan 0.000 0.408 68 G N 0.092 108.897 108.800 0.008 0.000 2.422 68 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.218 68 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.218 68 G C 1.536 176.535 174.900 0.164 0.000 1.146 68 G CA 0.754 45.933 45.100 0.133 0.000 0.769 68 G HN 0.472 nan 8.290 nan 0.000 0.547 69 R N 0.322 120.921 120.500 0.164 0.000 2.075 69 R HA 0.026 4.363 4.340 -0.004 0.000 0.232 69 R C 2.627 179.022 176.300 0.158 0.000 1.126 69 R CA 1.325 57.536 56.100 0.186 0.000 0.963 69 R CB -0.202 30.167 30.300 0.115 0.000 0.858 69 R HN 0.283 nan 8.270 nan 0.000 0.435 70 K N 0.754 121.194 120.400 0.068 0.000 2.057 70 K HA -0.130 4.187 4.320 -0.004 0.000 0.207 70 K C 2.007 178.619 176.600 0.021 0.000 1.049 70 K CA 1.309 57.614 56.287 0.031 0.000 0.931 70 K CB -0.028 32.464 32.500 -0.014 0.000 0.714 70 K HN 0.114 nan 8.250 nan 0.000 0.440 71 K N 0.254 120.644 120.400 -0.016 0.000 2.057 71 K HA -0.159 4.159 4.320 -0.004 0.000 0.207 71 K C 1.977 178.605 176.600 0.047 0.000 1.049 71 K CA 1.399 57.667 56.287 -0.032 0.000 0.931 71 K CB -0.249 32.175 32.500 -0.126 0.000 0.714 71 K HN 0.065 nan 8.250 nan 0.000 0.440 72 F N 2.769 122.726 119.950 0.011 0.000 2.095 72 F HA -0.245 4.279 4.527 -0.004 0.000 0.298 72 F C 1.747 177.558 175.800 0.019 0.000 1.104 72 F CA 1.512 59.535 58.000 0.039 0.000 1.232 72 F CB -0.157 38.907 39.000 0.107 0.000 0.987 72 F HN 0.039 nan 8.300 nan 0.000 0.475 73 N N 0.199 118.989 118.700 0.150 0.000 2.166 73 N HA -0.225 4.513 4.740 -0.004 0.000 0.186 73 N C 1.992 177.465 175.510 -0.062 0.000 1.019 73 N CA 1.645 54.720 53.050 0.042 0.000 0.856 73 N CB -0.550 37.984 38.487 0.080 0.000 0.993 73 N HN 0.439 nan 8.380 nan 0.000 0.426 74 M N -0.239 119.327 119.600 -0.055 0.000 2.156 74 M HA -0.087 4.391 4.480 -0.004 0.000 0.264 74 M C -0.631 175.612 176.300 -0.096 0.000 1.067 74 M CA 1.347 56.608 55.300 -0.064 0.000 1.131 74 M CB 0.407 32.977 32.600 -0.049 0.000 1.368 74 M HN -0.149 nan 8.290 nan 0.000 0.416 75 D N -1.225 119.094 120.400 -0.135 0.000 2.312 75 D HA 0.230 4.867 4.640 -0.004 0.000 0.229 75 D C -2.414 173.757 176.300 -0.215 0.000 1.337 75 D CA -1.300 52.615 54.000 -0.141 0.000 0.964 75 D CB 1.198 41.956 40.800 -0.071 0.000 1.456 75 D HN -0.114 nan 8.370 nan 0.000 0.547 76 P HA -0.207 nan 4.420 nan 0.000 0.216 76 P C 1.349 178.590 177.300 -0.099 0.000 1.157 76 P CA 1.880 64.574 63.100 -0.677 0.000 0.880 76 P CB 0.140 31.470 31.700 -0.617 0.000 0.791 77 K N -0.081 120.371 120.400 0.086 0.000 2.103 77 K HA -0.203 4.115 4.320 -0.004 0.000 0.207 77 K C 2.068 178.740 176.600 0.120 0.000 1.048 77 K CA 1.604 58.003 56.287 0.187 0.000 0.930 77 K CB -0.534 32.045 32.500 0.131 0.000 0.716 77 K HN -0.096 nan 8.250 nan 0.000 0.444 78 K N 1.310 121.747 120.400 0.062 0.000 2.057 78 K HA -0.040 4.278 4.320 -0.004 0.000 0.206 78 K C 2.230 178.902 176.600 0.121 0.000 1.050 78 K CA 1.801 58.132 56.287 0.072 0.000 0.935 78 K CB -0.914 31.602 32.500 0.026 0.000 0.715 78 K HN 0.328 nan 8.250 nan 0.000 0.439 79 G N 1.127 110.005 108.800 0.131 0.000 2.440 79 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.218 79 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.218 79 G C 1.398 176.436 174.900 0.230 0.000 1.154 79 G CA 0.963 46.205 45.100 0.237 0.000 0.767 79 G HN 0.247 nan 8.290 nan 0.000 0.552 80 I N 0.958 121.647 120.570 0.199 0.000 2.179 80 I HA -0.181 3.987 4.170 -0.004 0.000 0.242 80 I C 2.688 178.839 176.117 0.057 0.000 1.088 80 I CA 1.291 62.626 61.300 0.059 0.000 1.357 80 I CB -1.294 36.740 38.000 0.057 0.000 1.051 80 I HN 0.360 nan 8.210 nan 0.000 0.409 81 Q N 0.521 120.384 119.800 0.105 0.000 2.045 81 Q HA -0.290 4.048 4.340 -0.004 0.000 0.206 81 Q C 2.470 178.524 176.000 0.089 0.000 0.991 81 Q CA 2.188 58.043 55.803 0.088 0.000 0.851 81 Q CB -0.386 28.412 28.738 0.100 0.000 0.911 81 Q HN 0.408 nan 8.270 nan 0.000 0.418 82 F N 0.773 120.721 119.950 -0.003 0.000 2.102 82 F HA -0.184 4.341 4.527 -0.003 0.000 0.298 82 F C 1.853 177.630 175.800 -0.038 0.000 1.105 82 F CA 1.405 59.399 58.000 -0.011 0.000 1.239 82 F CB -0.153 38.850 39.000 0.005 0.000 0.991 82 F HN 0.067 nan 8.300 nan 0.000 0.474 83 L N -0.784 120.456 121.223 0.029 0.000 2.093 83 L HA -0.193 4.145 4.340 -0.004 0.000 0.208 83 L C 2.329 179.083 176.870 -0.193 0.000 1.085 83 L CA 0.786 55.549 54.840 -0.130 0.000 0.755 83 L CB -0.792 41.156 42.059 -0.185 0.000 0.904 83 L HN 0.030 nan 8.230 nan 0.000 0.435 84 V N -0.233 119.597 119.914 -0.141 0.000 2.307 84 V HA -0.247 3.870 4.120 -0.004 0.000 0.245 84 V C 2.357 178.374 176.094 -0.129 0.000 1.045 84 V CA 1.719 63.949 62.300 -0.117 0.000 1.024 84 V CB -0.410 31.373 31.823 -0.067 0.000 0.651 84 V HN 0.435 nan 8.190 nan 0.000 0.449 85 E N 0.220 120.334 120.200 -0.144 0.000 2.153 85 E HA -0.171 4.177 4.350 -0.004 0.000 0.194 85 E C 1.493 177.969 176.600 -0.206 0.000 0.988 85 E CA 1.028 57.338 56.400 -0.149 0.000 0.811 85 E CB -0.153 29.469 29.700 -0.130 0.000 0.746 85 E HN 0.583 nan 8.360 nan 0.000 0.466 86 N N 0.855 119.361 118.700 -0.324 0.000 2.314 86 N HA -0.024 4.714 4.740 -0.004 0.000 0.200 86 N C -0.663 174.725 175.510 -0.204 0.000 1.135 86 N CA 0.250 53.105 53.050 -0.326 0.000 0.835 86 N CB 0.510 38.655 38.487 -0.570 0.000 0.989 86 N HN 0.172 nan 8.380 nan 0.000 0.478 87 E N -0.120 119.984 120.200 -0.160 0.000 2.586 87 E HA -0.206 4.142 4.350 -0.004 0.000 0.259 87 E C 0.369 176.907 176.600 -0.102 0.000 1.107 87 E CA 0.192 56.526 56.400 -0.110 0.000 0.754 87 E CB -1.673 27.977 29.700 -0.083 0.000 1.335 87 E HN 0.430 nan 8.360 nan 0.000 0.411 88 L N -0.517 120.630 121.223 -0.127 0.000 2.590 88 L HA 0.239 4.576 4.340 -0.004 0.000 0.227 88 L C 0.363 177.161 176.870 -0.120 0.000 1.099 88 L CA 0.071 54.849 54.840 -0.103 0.000 0.872 88 L CB 0.469 42.471 42.059 -0.096 0.000 1.088 88 L HN 0.102 nan 8.230 nan 0.000 0.479 89 L N -0.266 120.868 121.223 -0.148 0.000 2.493 89 L HA 0.340 4.678 4.340 -0.004 0.000 0.265 89 L C -0.578 176.223 176.870 -0.116 0.000 0.954 89 L CA -0.210 54.529 54.840 -0.169 0.000 0.844 89 L CB 1.842 43.708 42.059 -0.323 0.000 1.302 89 L HN -0.089 nan 8.230 nan 0.000 0.405 90 Q N 2.296 122.051 119.800 -0.076 0.000 2.332 90 Q HA 0.152 4.489 4.340 -0.004 0.000 0.263 90 Q C -0.246 175.731 176.000 -0.038 0.000 0.979 90 Q CA -0.019 55.755 55.803 -0.047 0.000 0.885 90 Q CB 0.746 29.469 28.738 -0.026 0.000 1.218 90 Q HN 0.620 nan 8.270 nan 0.000 0.405 91 N N 2.623 121.307 118.700 -0.025 0.000 3.178 91 N HA 0.043 4.781 4.740 -0.004 0.000 0.300 91 N C -1.500 174.019 175.510 0.016 0.000 1.242 91 N CA 0.023 53.070 53.050 -0.005 0.000 1.192 91 N CB 0.023 38.509 38.487 -0.003 0.000 1.463 91 N HN 0.536 nan 8.380 nan 0.000 0.539 92 T N -1.989 112.579 114.554 0.023 0.000 2.907 92 T HA 0.467 4.814 4.350 -0.004 0.000 0.292 92 T C -2.025 172.714 174.700 0.065 0.000 1.043 92 T CA -1.889 60.234 62.100 0.039 0.000 1.003 92 T CB 2.157 71.042 68.868 0.028 0.000 1.084 92 T HN -0.150 nan 8.240 nan 0.000 0.483 93 P HA -0.058 nan 4.420 nan 0.000 0.216 93 P C 1.023 178.392 177.300 0.116 0.000 1.150 93 P CA 1.115 64.282 63.100 0.113 0.000 0.837 93 P CB 0.162 31.927 31.700 0.108 0.000 0.786 94 E N -0.423 119.827 120.200 0.083 0.000 2.072 94 E HA -0.144 4.204 4.350 -0.004 0.000 0.190 94 E C 2.084 178.729 176.600 0.075 0.000 0.982 94 E CA 0.937 57.380 56.400 0.072 0.000 0.803 94 E CB -0.664 29.061 29.700 0.041 0.000 0.755 94 E HN 0.241 nan 8.360 nan 0.000 0.453 95 E N 0.234 120.472 120.200 0.062 0.000 2.107 95 E HA -0.087 4.261 4.350 -0.004 0.000 0.191 95 E C 2.180 178.837 176.600 0.094 0.000 0.982 95 E CA 0.610 57.046 56.400 0.059 0.000 0.809 95 E CB -0.086 29.627 29.700 0.023 0.000 0.756 95 E HN 0.339 nan 8.360 nan 0.000 0.459 96 I N 1.068 121.695 120.570 0.096 0.000 2.226 96 I HA -0.249 3.918 4.170 -0.004 0.000 0.245 96 I C 2.509 178.767 176.117 0.234 0.000 1.100 96 I CA 1.063 62.441 61.300 0.130 0.000 1.374 96 I CB -0.356 37.716 38.000 0.120 0.000 1.057 96 I HN -0.013 nan 8.210 nan 0.000 0.413 97 A N 0.875 123.834 122.820 0.231 0.000 1.908 97 A HA -0.226 4.092 4.320 -0.004 0.000 0.218 97 A C 2.410 180.169 177.584 0.292 0.000 1.181 97 A CA 1.618 53.844 52.037 0.315 0.000 0.627 97 A CB -0.615 18.555 19.000 0.283 0.000 0.818 97 A HN 0.306 nan 8.150 nan 0.000 0.445 98 R N -1.972 118.638 120.500 0.183 0.000 2.081 98 R HA -0.137 4.200 4.340 -0.004 0.000 0.235 98 R C 2.015 178.434 176.300 0.198 0.000 1.131 98 R CA 1.626 57.813 56.100 0.145 0.000 0.960 98 R CB -0.513 29.841 30.300 0.090 0.000 0.856 98 R HN 0.640 nan 8.270 nan 0.000 0.436 99 F N 1.449 121.422 119.950 0.038 0.000 2.095 99 F HA -0.175 4.350 4.527 -0.003 0.000 0.298 99 F C 1.774 177.555 175.800 -0.032 0.000 1.104 99 F CA 1.490 59.474 58.000 -0.027 0.000 1.232 99 F CB -0.204 38.741 39.000 -0.092 0.000 0.987 99 F HN -0.098 nan 8.300 nan 0.000 0.475 100 L N -1.151 120.056 121.223 -0.026 0.000 2.109 100 L HA -0.200 4.138 4.340 -0.004 0.000 0.207 100 L C 2.350 179.331 176.870 0.184 0.000 1.086 100 L CA 1.382 56.175 54.840 -0.079 0.000 0.760 100 L CB -1.020 41.109 42.059 0.116 0.000 0.910 100 L HN 0.243 nan 8.230 nan 0.000 0.437 101 Y N 1.073 121.478 120.300 0.175 0.000 2.200 101 Y HA -0.207 4.341 4.550 -0.003 0.000 0.290 101 Y C 2.574 178.436 175.900 -0.063 0.000 1.137 101 Y CA 1.493 59.595 58.100 0.004 0.000 1.163 101 Y CB 0.019 38.329 38.460 -0.250 0.000 0.988 101 Y HN -0.024 nan 8.280 nan 0.000 0.518 102 K N -0.588 119.814 120.400 0.004 0.000 2.026 102 K HA -0.049 4.268 4.320 -0.004 0.000 0.208 102 K C 1.513 178.001 176.600 -0.186 0.000 1.048 102 K CA 1.169 57.401 56.287 -0.093 0.000 0.929 102 K CB -0.642 31.837 32.500 -0.034 0.000 0.713 102 K HN 0.510 nan 8.250 nan 0.000 0.439 103 G N 2.461 111.095 108.800 -0.277 0.000 2.179 103 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.257 103 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.257 103 G C -0.221 174.514 174.900 -0.275 0.000 1.010 103 G CA 0.508 45.422 45.100 -0.311 0.000 0.736 103 G HN 0.489 nan 8.290 nan 0.000 0.513 104 E N 0.080 120.121 120.200 -0.265 0.000 2.406 104 E HA 0.407 4.755 4.350 -0.004 0.000 0.258 104 E C 1.572 178.085 176.600 -0.145 0.000 1.043 104 E CA 0.712 57.018 56.400 -0.157 0.000 0.929 104 E CB -0.488 29.153 29.700 -0.099 0.000 0.969 104 E HN 1.509 nan 8.360 nan 0.000 0.462 105 G N 4.291 113.034 108.800 -0.095 0.000 2.168 105 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.257 105 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.257 105 G C 0.021 174.885 174.900 -0.059 0.000 0.997 105 G CA 0.415 45.480 45.100 -0.058 0.000 0.708 105 G HN 0.474 nan 8.290 nan 0.000 0.520 106 L N -0.196 120.960 121.223 -0.111 0.000 2.317 106 L HA 0.421 4.759 4.340 -0.004 0.000 0.281 106 L C 0.496 177.353 176.870 -0.021 0.000 1.024 106 L CA -1.063 53.735 54.840 -0.070 0.000 0.810 106 L CB 1.607 43.511 42.059 -0.259 0.000 1.240 106 L HN 0.206 nan 8.230 nan 0.000 0.427 107 N N 1.472 120.206 118.700 0.057 0.000 2.470 107 N HA 0.041 4.779 4.740 -0.004 0.000 0.268 107 N C 0.713 176.239 175.510 0.027 0.000 1.136 107 N CA -0.143 52.920 53.050 0.020 0.000 0.961 107 N CB 0.888 39.391 38.487 0.027 0.000 1.067 107 N HN 0.476 nan 8.380 nan 0.000 0.468 108 K N 1.298 121.672 120.400 -0.044 0.000 2.211 108 K HA -0.095 4.222 4.320 -0.004 0.000 0.203 108 K C 1.289 177.889 176.600 -0.001 0.000 1.050 108 K CA 1.281 57.541 56.287 -0.045 0.000 0.945 108 K CB 0.082 32.480 32.500 -0.171 0.000 0.732 108 K HN 0.614 nan 8.250 nan 0.000 0.451 109 T N 1.020 115.562 114.554 -0.020 0.000 2.746 109 T HA -0.154 4.194 4.350 -0.004 0.000 0.267 109 T C 1.989 176.696 174.700 0.012 0.000 1.039 109 T CA 1.407 63.502 62.100 -0.009 0.000 1.142 109 T CB -0.200 68.651 68.868 -0.029 0.000 0.866 109 T HN 0.322 nan 8.240 nan 0.000 0.444 110 A N 1.092 123.924 122.820 0.019 0.000 1.902 110 A HA -0.004 4.314 4.320 -0.004 0.000 0.217 110 A C 2.283 179.924 177.584 0.095 0.000 1.181 110 A CA 1.123 53.144 52.037 -0.028 0.000 0.623 110 A CB -0.754 18.201 19.000 -0.074 0.000 0.818 110 A HN 0.519 nan 8.150 nan 0.000 0.443 111 I N -0.307 120.411 120.570 0.246 0.000 2.163 111 I HA -0.228 3.940 4.170 -0.004 0.000 0.243 111 I C 2.743 178.904 176.117 0.073 0.000 1.085 111 I CA 1.264 62.705 61.300 0.236 0.000 1.347 111 I CB -0.763 37.304 38.000 0.111 0.000 1.044 111 I HN 0.400 nan 8.210 nan 0.000 0.408 112 G N 0.397 109.249 108.800 0.087 0.000 2.440 112 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.218 112 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.218 112 G C 1.258 176.158 174.900 0.000 0.000 1.154 112 G CA 1.000 46.150 45.100 0.082 0.000 0.767 112 G HN 0.291 nan 8.290 nan 0.000 0.552 113 D N -0.697 119.714 120.400 0.017 0.000 2.117 113 D HA -0.111 4.527 4.640 -0.004 0.000 0.197 113 D C 1.916 178.206 176.300 -0.016 0.000 0.987 113 D CA 0.717 54.709 54.000 -0.014 0.000 0.829 113 D CB -0.326 40.454 40.800 -0.034 0.000 0.961 113 D HN 0.401 nan 8.370 nan 0.000 0.460 114 Y N 1.219 121.465 120.300 -0.091 0.000 2.145 114 Y HA -0.117 4.430 4.550 -0.004 0.000 0.286 114 Y C 2.197 178.045 175.900 -0.087 0.000 1.145 114 Y CA 1.288 59.353 58.100 -0.058 0.000 1.148 114 Y CB -0.291 38.206 38.460 0.061 0.000 0.981 114 Y HN -0.099 nan 8.280 nan 0.000 0.507 115 L N -0.762 120.425 121.223 -0.060 0.000 2.265 115 L HA -0.129 4.209 4.340 -0.004 0.000 0.215 115 L C 2.340 179.075 176.870 -0.225 0.000 1.117 115 L CA 1.109 55.809 54.840 -0.233 0.000 0.782 115 L CB -0.795 40.942 42.059 -0.537 0.000 0.914 115 L HN 0.391 nan 8.230 nan 0.000 0.441 116 G N -1.221 107.476 108.800 -0.171 0.000 2.985 116 G HA2 -0.015 3.943 3.960 -0.004 0.000 0.209 116 G HA3 -0.015 3.943 3.960 -0.004 0.000 0.209 116 G C 0.554 175.389 174.900 -0.108 0.000 1.165 116 G CA -0.232 44.801 45.100 -0.111 0.000 0.776 116 G HN 0.131 nan 8.290 nan 0.000 0.541 117 E N 0.087 120.186 120.200 -0.167 0.000 2.383 117 E HA 0.137 4.485 4.350 -0.004 0.000 0.264 117 E C 0.766 177.292 176.600 -0.123 0.000 1.050 117 E CA -0.416 55.891 56.400 -0.155 0.000 0.896 117 E CB 1.427 30.986 29.700 -0.235 0.000 0.982 117 E HN 0.155 nan 8.360 nan 0.000 0.424 118 R N 1.299 121.750 120.500 -0.081 0.000 2.280 118 R HA -0.057 4.281 4.340 -0.004 0.000 0.207 118 R C 0.041 176.311 176.300 -0.050 0.000 1.043 118 R CA 0.417 56.487 56.100 -0.051 0.000 1.006 118 R CB 0.377 30.659 30.300 -0.030 0.000 0.885 118 R HN 0.415 nan 8.270 nan 0.000 0.467 119 E N 0.854 121.011 120.200 -0.072 0.000 2.418 119 E HA -0.124 4.224 4.350 -0.004 0.000 0.261 119 E C 0.398 176.973 176.600 -0.043 0.000 1.070 119 E CA 0.177 56.543 56.400 -0.057 0.000 0.931 119 E CB 0.740 30.395 29.700 -0.074 0.000 0.954 119 E HN 0.270 nan 8.360 nan 0.000 0.439 120 E N 1.143 121.332 120.200 -0.017 0.000 2.058 120 E HA -0.236 4.112 4.350 -0.004 0.000 0.194 120 E C 1.831 178.438 176.600 0.011 0.000 0.997 120 E CA 0.888 57.289 56.400 0.003 0.000 0.801 120 E CB 0.048 29.753 29.700 0.009 0.000 0.746 120 E HN 0.358 nan 8.360 nan 0.000 0.450 121 L N 1.804 123.029 121.223 0.005 0.000 2.017 121 L HA -0.191 4.147 4.340 -0.004 0.000 0.208 121 L C 1.697 178.576 176.870 0.014 0.000 1.073 121 L CA 1.864 56.721 54.840 0.029 0.000 0.745 121 L CB -0.692 41.396 42.059 0.048 0.000 0.894 121 L HN 0.159 nan 8.230 nan 0.000 0.432 122 N N -0.466 118.182 118.700 -0.087 0.000 2.166 122 N HA -0.184 4.553 4.740 -0.004 0.000 0.186 122 N C 1.892 177.357 175.510 -0.075 0.000 1.019 122 N CA 1.694 54.628 53.050 -0.194 0.000 0.856 122 N CB -0.221 38.027 38.487 -0.399 0.000 0.993 122 N HN 0.409 nan 8.380 nan 0.000 0.426 123 L N 0.988 122.196 121.223 -0.026 0.000 2.056 123 L HA -0.100 4.238 4.340 -0.004 0.000 0.207 123 L C 2.651 179.606 176.870 0.141 0.000 1.078 123 L CA 0.894 55.755 54.840 0.036 0.000 0.749 123 L CB -0.515 41.585 42.059 0.069 0.000 0.901 123 L HN 0.132 nan 8.230 nan 0.000 0.433 124 A N -0.304 122.596 122.820 0.132 0.000 1.930 124 A HA -0.115 4.203 4.320 -0.004 0.000 0.217 124 A C 2.340 180.028 177.584 0.173 0.000 1.175 124 A CA 1.497 53.632 52.037 0.164 0.000 0.627 124 A CB -0.705 18.358 19.000 0.106 0.000 0.815 124 A HN 0.187 nan 8.150 nan 0.000 0.443 125 V N -0.145 119.859 119.914 0.151 0.000 2.343 125 V HA -0.228 3.890 4.120 -0.004 0.000 0.247 125 V C 2.485 178.695 176.094 0.193 0.000 1.051 125 V CA 1.886 64.304 62.300 0.196 0.000 1.036 125 V CB -0.812 31.176 31.823 0.274 0.000 0.654 125 V HN 0.613 nan 8.190 nan 0.000 0.451 126 L N 0.049 121.328 121.223 0.093 0.000 2.012 126 L HA -0.222 4.116 4.340 -0.004 0.000 0.210 126 L C 2.303 179.242 176.870 0.114 0.000 1.073 126 L CA 2.222 57.085 54.840 0.039 0.000 0.748 126 L CB -0.917 41.075 42.059 -0.111 0.000 0.891 126 L HN 0.418 nan 8.230 nan 0.000 0.431 127 H N -0.910 118.259 119.070 0.164 0.000 2.357 127 H HA 0.007 4.560 4.556 -0.003 0.000 0.301 127 H C 2.182 177.605 175.328 0.159 0.000 1.082 127 H CA 1.432 57.570 56.048 0.150 0.000 1.342 127 H CB -0.158 29.657 29.762 0.090 0.000 1.389 127 H HN 0.522 nan 8.280 nan 0.000 0.511 128 A N 0.254 123.233 122.820 0.264 0.000 1.969 128 A HA -0.170 4.148 4.320 -0.004 0.000 0.218 128 A C 2.089 179.792 177.584 0.197 0.000 1.169 128 A CA 1.218 53.367 52.037 0.187 0.000 0.635 128 A CB -0.835 18.260 19.000 0.158 0.000 0.810 128 A HN 0.496 nan 8.150 nan 0.000 0.445 129 F N 0.467 120.493 119.950 0.128 0.000 2.146 129 F HA -0.125 4.399 4.527 -0.004 0.000 0.298 129 F C 2.181 178.135 175.800 0.257 0.000 1.096 129 F CA 1.860 59.959 58.000 0.166 0.000 1.275 129 F CB -0.131 38.989 39.000 0.201 0.000 1.008 129 F HN 0.023 nan 8.300 nan 0.000 0.480 130 V N 0.488 120.698 119.914 0.493 0.000 2.407 130 V HA -0.304 3.814 4.120 -0.004 0.000 0.248 130 V C 1.906 178.076 176.094 0.126 0.000 1.055 130 V CA 2.168 64.715 62.300 0.411 0.000 1.049 130 V CB -0.733 31.289 31.823 0.331 0.000 0.662 130 V HN 0.299 nan 8.190 nan 0.000 0.455 131 D N 0.068 120.508 120.400 0.066 0.000 2.218 131 D HA -0.105 4.533 4.640 -0.004 0.000 0.204 131 D C 1.945 178.135 176.300 -0.184 0.000 0.976 131 D CA 1.051 55.027 54.000 -0.040 0.000 0.853 131 D CB -0.143 40.652 40.800 -0.009 0.000 0.939 131 D HN 0.374 nan 8.370 nan 0.000 0.481 132 L N -0.445 120.582 121.223 -0.327 0.000 2.478 132 L HA -0.013 4.324 4.340 -0.004 0.000 0.223 132 L C 0.517 176.942 176.870 -0.742 0.000 1.140 132 L CA 0.287 54.730 54.840 -0.663 0.000 0.842 132 L CB -0.252 41.136 42.059 -1.117 0.000 0.953 132 L HN -0.012 nan 8.230 nan 0.000 0.452 133 H N -0.248 118.544 119.070 -0.463 0.000 2.525 133 H HA 0.181 4.735 4.556 -0.004 0.000 0.339 133 H C -0.175 174.783 175.328 -0.616 0.000 1.109 133 H CA -0.377 55.397 56.048 -0.456 0.000 1.352 133 H CB 1.098 30.529 29.762 -0.552 0.000 1.461 133 H HN -0.111 nan 8.280 nan 0.000 0.533 134 E N 2.713 122.731 120.200 -0.303 0.000 2.113 134 E HA 0.171 4.519 4.350 -0.004 0.000 0.273 134 E C -1.110 175.405 176.600 -0.142 0.000 0.924 134 E CA -0.312 55.952 56.400 -0.227 0.000 0.764 134 E CB 0.255 29.917 29.700 -0.062 0.000 1.104 134 E HN 0.466 nan 8.360 nan 0.000 0.406 135 F N 1.540 121.529 119.950 0.064 0.000 2.661 135 F HA 0.240 4.764 4.527 -0.004 0.000 0.306 135 F C 0.519 176.298 175.800 -0.036 0.000 1.094 135 F CA -0.434 57.602 58.000 0.060 0.000 1.254 135 F CB 0.017 39.038 39.000 0.035 0.000 1.040 135 F HN 0.251 nan 8.300 nan 0.000 0.562 136 T N 1.895 116.501 114.554 0.087 0.000 2.928 136 T HA 0.013 4.360 4.350 -0.004 0.000 0.305 136 T C 0.387 175.118 174.700 0.052 0.000 1.035 136 T CA 0.436 62.544 62.100 0.014 0.000 1.145 136 T CB 0.225 69.091 68.868 -0.004 0.000 0.963 136 T HN 0.278 nan 8.240 nan 0.000 0.545 137 D N 0.304 120.720 120.400 0.027 0.000 3.041 137 D HA -0.151 4.487 4.640 -0.004 0.000 0.220 137 D C -0.337 176.024 176.300 0.102 0.000 1.157 137 D CA 0.676 54.708 54.000 0.053 0.000 0.876 137 D CB -1.303 39.525 40.800 0.046 0.000 1.107 137 D HN 0.422 nan 8.370 nan 0.000 0.422 138 L N 0.614 121.929 121.223 0.153 0.000 2.334 138 L HA 0.361 4.699 4.340 -0.004 0.000 0.276 138 L C 0.957 178.015 176.870 0.314 0.000 1.014 138 L CA -1.089 53.889 54.840 0.230 0.000 0.815 138 L CB 1.481 43.726 42.059 0.310 0.000 1.268 138 L HN -0.056 nan 8.230 nan 0.000 0.428 139 N N 1.322 120.178 118.700 0.259 0.000 2.347 139 N HA 0.073 4.811 4.740 -0.004 0.000 0.253 139 N C 0.585 176.258 175.510 0.272 0.000 1.274 139 N CA -0.527 52.684 53.050 0.268 0.000 0.941 139 N CB 0.656 39.239 38.487 0.161 0.000 1.200 139 N HN 0.537 nan 8.380 nan 0.000 0.514 140 L N 0.367 121.669 121.223 0.132 0.000 2.046 140 L HA -0.055 4.283 4.340 -0.004 0.000 0.208 140 L C 1.848 178.764 176.870 0.076 0.000 1.077 140 L CA 1.410 56.209 54.840 -0.068 0.000 0.747 140 L CB -0.428 41.615 42.059 -0.027 0.000 0.896 140 L HN 0.590 nan 8.230 nan 0.000 0.432 141 V N -0.736 119.245 119.914 0.112 0.000 2.358 141 V HA -0.289 3.828 4.120 -0.004 0.000 0.246 141 V C 2.492 178.681 176.094 0.159 0.000 1.047 141 V CA 1.787 64.165 62.300 0.129 0.000 1.035 141 V CB -0.544 31.309 31.823 0.050 0.000 0.658 141 V HN 0.539 nan 8.190 nan 0.000 0.452 142 Q N -0.062 119.828 119.800 0.150 0.000 2.096 142 Q HA -0.214 4.124 4.340 -0.004 0.000 0.204 142 Q C 2.400 178.531 176.000 0.219 0.000 0.982 142 Q CA 1.955 57.858 55.803 0.167 0.000 0.850 142 Q CB -0.423 28.413 28.738 0.163 0.000 0.901 142 Q HN 0.681 nan 8.270 nan 0.000 0.422 143 A N 0.664 123.632 122.820 0.247 0.000 1.898 143 A HA -0.126 4.192 4.320 -0.004 0.000 0.216 143 A C 2.062 179.717 177.584 0.117 0.000 1.181 143 A CA 0.944 53.119 52.037 0.230 0.000 0.620 143 A CB -0.607 18.512 19.000 0.199 0.000 0.819 143 A HN 0.281 nan 8.150 nan 0.000 0.442 144 L N -0.901 120.324 121.223 0.004 0.000 2.083 144 L HA -0.201 4.137 4.340 -0.004 0.000 0.209 144 L C 2.875 179.734 176.870 -0.019 0.000 1.083 144 L CA 1.373 56.058 54.840 -0.258 0.000 0.752 144 L CB -0.420 41.477 42.059 -0.270 0.000 0.899 144 L HN 0.368 nan 8.230 nan 0.000 0.433 145 R N -0.561 120.064 120.500 0.208 0.000 2.081 145 R HA -0.218 4.120 4.340 -0.004 0.000 0.235 145 R C 2.260 178.690 176.300 0.218 0.000 1.131 145 R CA 1.506 57.755 56.100 0.248 0.000 0.960 145 R CB -0.339 30.094 30.300 0.222 0.000 0.856 145 R HN 0.460 nan 8.270 nan 0.000 0.436 146 Q N 0.111 120.073 119.800 0.269 0.000 2.050 146 Q HA -0.200 4.138 4.340 -0.004 0.000 0.202 146 Q C 1.889 178.148 176.000 0.433 0.000 0.980 146 Q CA 1.466 57.494 55.803 0.374 0.000 0.840 146 Q CB -0.122 28.901 28.738 0.476 0.000 0.898 146 Q HN 0.228 nan 8.270 nan 0.000 0.424 147 F N 1.096 121.150 119.950 0.174 0.000 2.102 147 F HA -0.127 4.398 4.527 -0.004 0.000 0.298 147 F C 1.621 177.441 175.800 0.033 0.000 1.105 147 F CA 1.293 59.331 58.000 0.063 0.000 1.239 147 F CB -0.190 38.854 39.000 0.073 0.000 0.991 147 F HN 0.071 nan 8.300 nan 0.000 0.474 148 L N -1.058 120.036 121.223 -0.215 0.000 2.599 148 L HA -0.136 4.201 4.340 -0.004 0.000 0.230 148 L C 2.055 178.753 176.870 -0.286 0.000 1.141 148 L CA 0.109 54.585 54.840 -0.607 0.000 0.877 148 L CB -0.661 41.012 42.059 -0.644 0.000 1.009 148 L HN 0.449 nan 8.230 nan 0.000 0.447 149 W N 0.769 121.957 121.300 -0.187 0.000 2.737 149 W HA -0.089 4.568 4.660 -0.004 0.000 0.262 149 W C 2.196 178.694 176.519 -0.036 0.000 1.282 149 W CA 1.131 58.425 57.345 -0.085 0.000 1.386 149 W CB 0.344 29.809 29.460 0.010 0.000 1.099 149 W HN 0.281 nan 8.180 nan 0.000 0.621 150 S N 0.220 115.983 115.700 0.104 0.000 2.527 150 S HA 0.013 4.481 4.470 -0.004 0.000 0.222 150 S C 0.089 174.853 174.600 0.274 0.000 0.985 150 S CA 0.190 58.528 58.200 0.230 0.000 0.921 150 S CB -0.674 62.880 63.200 0.590 0.000 0.772 150 S HN 0.250 nan 8.310 nan 0.000 0.529 151 F N -1.208 118.684 119.950 -0.098 0.000 2.719 151 F HA 0.734 5.260 4.527 -0.002 0.000 0.309 151 F C -1.013 174.666 175.800 -0.202 0.000 1.138 151 F CA -1.700 56.204 58.000 -0.159 0.000 0.943 151 F CB 0.815 39.699 39.000 -0.193 0.000 1.304 151 F HN -0.145 nan 8.300 nan 0.000 0.445 152 R N 2.433 122.857 120.500 -0.126 0.000 2.216 152 R HA 0.530 4.868 4.340 -0.004 0.000 0.332 152 R C -1.135 175.110 176.300 -0.093 0.000 1.056 152 R CA -0.554 55.426 56.100 -0.201 0.000 0.901 152 R CB 0.690 30.925 30.300 -0.108 0.000 1.039 152 R HN 0.867 nan 8.270 nan 0.000 0.456 153 L N 7.612 128.667 121.223 -0.280 0.000 2.513 153 L HA 0.261 4.599 4.340 -0.004 0.000 0.272 153 L C -2.010 174.856 176.870 -0.007 0.000 1.187 153 L CA -0.964 53.820 54.840 -0.094 0.000 0.895 153 L CB 0.137 42.063 42.059 -0.221 0.000 1.147 153 L HN 0.690 nan 8.230 nan 0.000 0.483 154 P HA 0.174 nan 4.420 nan 0.000 0.271 154 P C 0.371 177.670 177.300 -0.002 0.000 1.233 154 P CA -0.032 63.080 63.100 0.019 0.000 0.789 154 P CB 0.579 32.295 31.700 0.027 0.000 0.951 155 G N 0.354 109.150 108.800 -0.007 0.000 2.662 155 G HA2 -0.039 3.919 3.960 -0.004 0.000 0.212 155 G HA3 -0.039 3.919 3.960 -0.004 0.000 0.212 155 G C 0.263 175.161 174.900 -0.005 0.000 1.141 155 G CA 0.015 45.107 45.100 -0.013 0.000 0.797 155 G HN 0.360 nan 8.290 nan 0.000 0.531 156 K N 1.042 121.446 120.400 0.006 0.000 2.412 156 K HA 0.351 4.669 4.320 -0.004 0.000 0.281 156 K C 1.398 178.020 176.600 0.035 0.000 1.027 156 K CA 0.041 56.339 56.287 0.018 0.000 0.989 156 K CB 1.488 33.998 32.500 0.017 0.000 0.935 156 K HN 0.075 nan 8.250 nan 0.000 0.475 157 A N 3.454 126.305 122.820 0.052 0.000 1.933 157 A HA -0.194 4.124 4.320 -0.004 0.000 0.218 157 A C 1.780 179.457 177.584 0.155 0.000 1.175 157 A CA 1.265 53.359 52.037 0.096 0.000 0.628 157 A CB -0.135 18.945 19.000 0.133 0.000 0.814 157 A HN 0.689 nan 8.150 nan 0.000 0.444 158 Q N 0.001 119.870 119.800 0.115 0.000 2.230 158 Q HA -0.074 4.264 4.340 -0.004 0.000 0.202 158 Q C 1.839 177.898 176.000 0.099 0.000 0.963 158 Q CA 1.398 57.269 55.803 0.113 0.000 0.866 158 Q CB -0.274 28.507 28.738 0.071 0.000 0.931 158 Q HN 0.749 nan 8.270 nan 0.000 0.452 159 K N 0.233 120.677 120.400 0.073 0.000 2.031 159 K HA 0.007 4.325 4.320 -0.004 0.000 0.205 159 K C 2.211 178.868 176.600 0.096 0.000 1.049 159 K CA 0.794 57.115 56.287 0.057 0.000 0.939 159 K CB -0.093 32.424 32.500 0.029 0.000 0.717 159 K HN 0.128 nan 8.250 nan 0.000 0.438 160 I N 1.820 122.452 120.570 0.104 0.000 2.208 160 I HA -0.317 3.851 4.170 -0.004 0.000 0.245 160 I C 2.498 178.761 176.117 0.243 0.000 1.097 160 I CA 1.305 62.678 61.300 0.121 0.000 1.363 160 I CB -0.354 37.649 38.000 0.005 0.000 1.051 160 I HN 0.301 nan 8.210 nan 0.000 0.413 161 D N 1.125 121.722 120.400 0.329 0.000 2.097 161 D HA -0.197 4.441 4.640 -0.004 0.000 0.195 161 D C 2.317 178.767 176.300 0.250 0.000 0.989 161 D CA 1.419 55.682 54.000 0.439 0.000 0.827 161 D CB 0.071 41.085 40.800 0.357 0.000 0.966 161 D HN 0.298 nan 8.370 nan 0.000 0.456 162 R N -0.421 120.163 120.500 0.141 0.000 2.096 162 R HA -0.063 4.275 4.340 -0.004 0.000 0.235 162 R C 2.629 178.982 176.300 0.088 0.000 1.127 162 R CA 1.042 57.179 56.100 0.061 0.000 0.968 162 R CB -0.171 30.145 30.300 0.028 0.000 0.861 162 R HN 0.311 nan 8.270 nan 0.000 0.440 163 M N -0.365 119.330 119.600 0.158 0.000 2.132 163 M HA -0.128 4.349 4.480 -0.004 0.000 0.263 163 M C 2.137 178.655 176.300 0.365 0.000 1.065 163 M CA 1.396 56.858 55.300 0.271 0.000 1.122 163 M CB -0.062 32.725 32.600 0.312 0.000 1.365 163 M HN 0.066 nan 8.290 nan 0.000 0.411 164 M N -0.463 119.342 119.600 0.342 0.000 2.254 164 M HA -0.132 4.346 4.480 -0.004 0.000 0.265 164 M C 1.953 178.487 176.300 0.390 0.000 1.066 164 M CA 1.527 57.068 55.300 0.402 0.000 1.123 164 M CB -1.158 31.714 32.600 0.454 0.000 1.388 164 M HN 0.319 nan 8.290 nan 0.000 0.425 165 E N 0.348 120.653 120.200 0.176 0.000 2.072 165 E HA -0.106 4.242 4.350 -0.004 0.000 0.191 165 E C 2.002 178.637 176.600 0.059 0.000 0.985 165 E CA 1.314 57.653 56.400 -0.102 0.000 0.801 165 E CB 0.108 29.530 29.700 -0.464 0.000 0.750 165 E HN 0.403 nan 8.360 nan 0.000 0.452 166 A N 0.588 123.463 122.820 0.093 0.000 1.873 166 A HA -0.165 4.153 4.320 -0.004 0.000 0.215 166 A C 2.049 179.706 177.584 0.122 0.000 1.186 166 A CA 1.342 53.435 52.037 0.093 0.000 0.616 166 A CB -0.974 17.961 19.000 -0.108 0.000 0.823 166 A HN 0.537 nan 8.150 nan 0.000 0.442 167 F N 1.255 121.177 119.950 -0.047 0.000 2.091 167 F HA -0.158 4.367 4.527 -0.003 0.000 0.299 167 F C 2.439 178.234 175.800 -0.009 0.000 1.103 167 F CA 1.521 59.397 58.000 -0.207 0.000 1.228 167 F CB -0.480 38.288 39.000 -0.387 0.000 0.984 167 F HN 0.240 nan 8.300 nan 0.000 0.477 168 A N 0.001 122.810 122.820 -0.018 0.000 1.933 168 A HA -0.215 4.103 4.320 -0.004 0.000 0.218 168 A C 2.134 179.701 177.584 -0.029 0.000 1.175 168 A CA 1.715 53.710 52.037 -0.070 0.000 0.628 168 A CB -0.895 18.186 19.000 0.136 0.000 0.814 168 A HN 0.630 nan 8.150 nan 0.000 0.444 169 Q N -1.167 118.648 119.800 0.024 0.000 2.096 169 Q HA -0.236 4.102 4.340 -0.004 0.000 0.204 169 Q C 2.371 178.390 176.000 0.032 0.000 0.982 169 Q CA 1.884 57.715 55.803 0.048 0.000 0.850 169 Q CB -0.176 28.609 28.738 0.078 0.000 0.901 169 Q HN 0.579 nan 8.270 nan 0.000 0.422 170 R N -0.106 120.405 120.500 0.018 0.000 2.073 170 R HA -0.161 4.177 4.340 -0.004 0.000 0.229 170 R C 1.942 178.280 176.300 0.063 0.000 1.120 170 R CA 1.272 57.403 56.100 0.052 0.000 0.967 170 R CB -0.693 29.679 30.300 0.120 0.000 0.862 170 R HN 0.327 nan 8.270 nan 0.000 0.436 171 Y N -0.209 119.976 120.300 -0.192 0.000 2.128 171 Y HA -0.321 4.227 4.550 -0.004 0.000 0.284 171 Y C 2.149 178.039 175.900 -0.016 0.000 1.154 171 Y CA 2.052 60.025 58.100 -0.212 0.000 1.149 171 Y CB -0.526 37.536 38.460 -0.663 0.000 0.976 171 Y HN 0.148 nan 8.280 nan 0.000 0.505 172 C N -0.619 118.735 119.300 0.090 0.000 2.446 172 C HA -0.129 4.328 4.460 -0.004 0.000 0.277 172 C C 2.689 177.676 174.990 -0.006 0.000 1.275 172 C CA 0.849 59.932 59.018 0.108 0.000 1.727 172 C CB -1.507 26.338 27.740 0.175 0.000 2.010 172 C HN 0.681 nan 8.230 nan 0.000 0.486 173 L N 0.544 121.760 121.223 -0.012 0.000 2.083 173 L HA -0.123 4.215 4.340 -0.004 0.000 0.209 173 L C 2.313 179.147 176.870 -0.061 0.000 1.083 173 L CA 1.997 56.823 54.840 -0.024 0.000 0.752 173 L CB -0.664 41.388 42.059 -0.011 0.000 0.899 173 L HN 0.399 nan 8.230 nan 0.000 0.433 174 C N -0.077 119.162 119.300 -0.101 0.000 2.468 174 C HA 0.083 4.541 4.460 -0.004 0.000 0.277 174 C C 0.963 175.848 174.990 -0.175 0.000 1.400 174 C CA -0.053 58.893 59.018 -0.119 0.000 1.770 174 C CB -1.105 26.582 27.740 -0.089 0.000 1.905 174 C HN 0.527 nan 8.230 nan 0.000 0.519 175 N N 0.813 119.357 118.700 -0.259 0.000 2.791 175 N HA 0.206 4.944 4.740 -0.004 0.000 0.265 175 N C -3.095 172.347 175.510 -0.112 0.000 1.580 175 N CA -0.566 52.343 53.050 -0.236 0.000 0.809 175 N CB 0.770 38.988 38.487 -0.449 0.000 1.178 175 N HN 0.236 nan 8.380 nan 0.000 0.499 176 P HA 0.106 nan 4.420 nan 0.000 0.268 176 P C 1.105 178.393 177.300 -0.020 0.000 1.204 176 P CA 0.801 63.887 63.100 -0.023 0.000 0.768 176 P CB 0.673 32.361 31.700 -0.019 0.000 0.842 177 G N 1.136 109.936 108.800 0.001 0.000 2.225 177 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.254 177 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.254 177 G C 0.993 175.861 174.900 -0.053 0.000 0.988 177 G CA 0.278 45.371 45.100 -0.011 0.000 0.625 177 G HN 0.399 nan 8.290 nan 0.000 0.527 178 V N -0.326 119.531 119.914 -0.094 0.000 2.358 178 V HA 0.217 4.335 4.120 -0.004 0.000 0.246 178 V C 1.211 176.989 176.094 -0.528 0.000 1.047 178 V CA 1.930 64.054 62.300 -0.293 0.000 1.035 178 V CB -0.410 31.250 31.823 -0.272 0.000 0.658 178 V HN 0.302 nan 8.190 nan 0.000 0.452 179 F N -0.486 119.532 119.950 0.113 0.000 2.546 179 F HA 0.391 4.915 4.527 -0.004 0.000 0.320 179 F C 1.000 176.839 175.800 0.066 0.000 1.076 179 F CA -1.050 57.004 58.000 0.090 0.000 0.928 179 F CB 1.651 40.716 39.000 0.108 0.000 1.189 179 F HN -0.042 nan 8.300 nan 0.000 0.465 180 Q N 0.287 120.236 119.800 0.249 0.000 2.424 180 Q HA 0.198 4.535 4.340 -0.004 0.000 0.204 180 Q C -0.310 175.768 176.000 0.130 0.000 0.933 180 Q CA 0.548 56.437 55.803 0.142 0.000 0.929 180 Q CB 0.367 29.165 28.738 0.101 0.000 1.037 180 Q HN 0.566 nan 8.270 nan 0.000 0.511 181 S N -1.291 114.505 115.700 0.159 0.000 2.570 181 S HA 0.260 4.728 4.470 -0.004 0.000 0.270 181 S C 0.560 175.237 174.600 0.128 0.000 1.149 181 S CA -0.174 58.097 58.200 0.118 0.000 0.837 181 S CB 1.124 64.376 63.200 0.085 0.000 1.124 181 S HN 0.240 nan 8.310 nan 0.000 0.465 182 T N -1.233 113.384 114.554 0.106 0.000 2.821 182 T HA -0.092 4.255 4.350 -0.004 0.000 0.267 182 T C 0.986 175.755 174.700 0.115 0.000 1.046 182 T CA 1.710 63.872 62.100 0.103 0.000 1.139 182 T CB -0.841 68.076 68.868 0.082 0.000 0.871 182 T HN 0.577 nan 8.240 nan 0.000 0.454 183 D N 1.480 121.952 120.400 0.121 0.000 2.123 183 D HA -0.077 4.561 4.640 -0.004 0.000 0.196 183 D C 2.356 178.699 176.300 0.071 0.000 0.992 183 D CA 1.688 55.791 54.000 0.173 0.000 0.833 183 D CB -0.785 40.089 40.800 0.124 0.000 0.954 183 D HN 0.433 nan 8.370 nan 0.000 0.455 184 T N -0.067 114.496 114.554 0.015 0.000 2.708 184 T HA -0.182 4.166 4.350 -0.004 0.000 0.266 184 T C 2.187 176.730 174.700 -0.261 0.000 1.037 184 T CA 1.229 63.286 62.100 -0.071 0.000 1.146 184 T CB -0.693 68.187 68.868 0.021 0.000 0.865 184 T HN 0.290 nan 8.240 nan 0.000 0.435 185 C N 0.856 119.957 119.300 -0.333 0.000 2.429 185 C HA -0.092 4.366 4.460 -0.004 0.000 0.277 185 C C 2.471 177.338 174.990 -0.205 0.000 1.262 185 C CA 0.721 59.384 59.018 -0.591 0.000 1.733 185 C CB -1.459 26.068 27.740 -0.355 0.000 2.010 185 C HN 0.697 nan 8.230 nan 0.000 0.483 186 Y N 0.888 121.120 120.300 -0.113 0.000 2.145 186 Y HA -0.115 4.433 4.550 -0.004 0.000 0.286 186 Y C 2.176 178.079 175.900 0.006 0.000 1.145 186 Y CA 2.262 60.362 58.100 -0.000 0.000 1.148 186 Y CB -0.465 38.006 38.460 0.018 0.000 0.981 186 Y HN 0.155 nan 8.280 nan 0.000 0.507 187 V N 0.745 120.358 119.914 -0.502 0.000 2.358 187 V HA -0.283 3.835 4.120 -0.004 0.000 0.246 187 V C 2.388 178.348 176.094 -0.223 0.000 1.047 187 V CA 1.738 63.716 62.300 -0.537 0.000 1.035 187 V CB -0.864 30.716 31.823 -0.404 0.000 0.658 187 V HN 0.523 nan 8.190 nan 0.000 0.452 188 L N 0.148 121.256 121.223 -0.193 0.000 2.046 188 L HA -0.130 4.208 4.340 -0.004 0.000 0.208 188 L C 2.513 179.377 176.870 -0.011 0.000 1.077 188 L CA 2.103 56.876 54.840 -0.113 0.000 0.747 188 L CB -0.715 41.218 42.059 -0.210 0.000 0.896 188 L HN 0.280 nan 8.230 nan 0.000 0.432 189 S N -1.550 114.141 115.700 -0.015 0.000 2.368 189 S HA -0.248 4.220 4.470 -0.004 0.000 0.225 189 S C 1.877 176.544 174.600 0.111 0.000 1.030 189 S CA 1.543 59.782 58.200 0.065 0.000 0.999 189 S CB -0.682 62.609 63.200 0.150 0.000 0.844 189 S HN 0.613 nan 8.310 nan 0.000 0.459 190 Y N 1.837 122.120 120.300 -0.028 0.000 2.165 190 Y HA -0.184 4.364 4.550 -0.003 0.000 0.286 190 Y C 2.850 178.760 175.900 0.017 0.000 1.155 190 Y CA 1.572 59.662 58.100 -0.017 0.000 1.164 190 Y CB -0.470 37.926 38.460 -0.107 0.000 0.978 190 Y HN 0.267 nan 8.280 nan 0.000 0.513 191 S N -1.069 114.760 115.700 0.215 0.000 2.368 191 S HA -0.177 4.291 4.470 -0.004 0.000 0.225 191 S C 2.029 176.791 174.600 0.271 0.000 1.030 191 S CA 1.481 59.811 58.200 0.215 0.000 0.999 191 S CB -0.748 62.535 63.200 0.139 0.000 0.844 191 S HN 0.301 nan 8.310 nan 0.000 0.459 192 V N 2.525 122.577 119.914 0.231 0.000 2.407 192 V HA -0.128 3.990 4.120 -0.004 0.000 0.248 192 V C 2.332 178.521 176.094 0.159 0.000 1.055 192 V CA 1.371 63.789 62.300 0.197 0.000 1.049 192 V CB -0.567 31.370 31.823 0.191 0.000 0.662 192 V HN 0.505 nan 8.190 nan 0.000 0.455 193 I N -0.587 120.045 120.570 0.103 0.000 2.252 193 I HA -0.244 3.924 4.170 -0.004 0.000 0.245 193 I C 2.431 178.546 176.117 -0.003 0.000 1.102 193 I CA 1.809 63.135 61.300 0.044 0.000 1.385 193 I CB -1.093 36.833 38.000 -0.123 0.000 1.064 193 I HN 0.318 nan 8.210 nan 0.000 0.414 194 M N -0.029 119.554 119.600 -0.027 0.000 2.108 194 M HA -0.239 4.239 4.480 -0.004 0.000 0.261 194 M C 2.355 178.670 176.300 0.024 0.000 1.066 194 M CA 1.728 57.027 55.300 -0.000 0.000 1.107 194 M CB -0.515 32.121 32.600 0.061 0.000 1.356 194 M HN 0.194 nan 8.290 nan 0.000 0.406 195 L N 0.838 122.085 121.223 0.041 0.000 2.046 195 L HA -0.197 4.140 4.340 -0.004 0.000 0.208 195 L C 2.120 178.893 176.870 -0.163 0.000 1.077 195 L CA 1.829 56.612 54.840 -0.094 0.000 0.747 195 L CB -0.936 40.935 42.059 -0.312 0.000 0.896 195 L HN 0.369 nan 8.230 nan 0.000 0.432 196 N N -1.382 117.269 118.700 -0.081 0.000 2.166 196 N HA -0.196 4.542 4.740 -0.004 0.000 0.186 196 N C 1.510 177.012 175.510 -0.014 0.000 1.019 196 N CA 1.925 54.958 53.050 -0.029 0.000 0.856 196 N CB 0.072 38.648 38.487 0.148 0.000 0.993 196 N HN 0.461 nan 8.380 nan 0.000 0.426 197 T N 0.737 115.287 114.554 -0.007 0.000 2.708 197 T HA -0.154 4.194 4.350 -0.004 0.000 0.266 197 T C 1.499 176.170 174.700 -0.048 0.000 1.037 197 T CA 1.214 63.307 62.100 -0.012 0.000 1.146 197 T CB -0.504 68.355 68.868 -0.016 0.000 0.865 197 T HN 0.362 nan 8.240 nan 0.000 0.435 198 D N 0.986 121.345 120.400 -0.069 0.000 2.097 198 D HA -0.083 4.555 4.640 -0.004 0.000 0.195 198 D C 2.111 178.317 176.300 -0.157 0.000 0.989 198 D CA 0.993 54.947 54.000 -0.077 0.000 0.827 198 D CB -0.081 40.694 40.800 -0.042 0.000 0.966 198 D HN 0.325 nan 8.370 nan 0.000 0.456 199 L N -0.622 120.414 121.223 -0.312 0.000 2.179 199 L HA -0.076 4.261 4.340 -0.004 0.000 0.208 199 L C 1.964 178.476 176.870 -0.597 0.000 1.096 199 L CA 0.820 55.324 54.840 -0.560 0.000 0.779 199 L CB -0.194 41.298 42.059 -0.944 0.000 0.922 199 L HN 0.173 nan 8.230 nan 0.000 0.443 200 H N -2.729 116.292 119.070 -0.081 0.000 3.241 200 H HA 0.195 4.749 4.556 -0.003 0.000 0.260 200 H C 0.282 175.585 175.328 -0.041 0.000 1.084 200 H CA -0.254 55.754 56.048 -0.067 0.000 1.203 200 H CB 0.373 30.087 29.762 -0.081 0.000 1.524 200 H HN 0.100 nan 8.280 nan 0.000 0.521 201 N N 3.168 121.892 118.700 0.041 0.000 2.411 201 N HA 0.032 4.770 4.740 -0.004 0.000 0.259 201 N C -1.915 173.601 175.510 0.010 0.000 1.103 201 N CA -1.497 51.568 53.050 0.025 0.000 0.954 201 N CB 1.913 40.405 38.487 0.010 0.000 1.085 201 N HN -0.033 nan 8.380 nan 0.000 0.485 202 P HA 0.005 nan 4.420 nan 0.000 0.225 202 P C 0.404 177.705 177.300 0.002 0.000 1.148 202 P CA 0.972 64.076 63.100 0.007 0.000 0.779 202 P CB 0.310 32.015 31.700 0.008 0.000 0.780 203 N N -1.041 117.660 118.700 0.001 0.000 2.364 203 N HA -0.055 4.683 4.740 -0.004 0.000 0.183 203 N C -0.033 175.476 175.510 -0.002 0.000 1.022 203 N CA 0.517 53.567 53.050 0.000 0.000 0.883 203 N CB -0.293 38.194 38.487 0.001 0.000 0.965 203 N HN -0.009 nan 8.380 nan 0.000 0.438 204 V N 1.436 121.347 119.914 -0.006 0.000 2.385 204 V HA 0.185 4.303 4.120 -0.004 0.000 0.269 204 V C 0.955 177.042 176.094 -0.011 0.000 1.043 204 V CA -0.247 62.048 62.300 -0.009 0.000 0.906 204 V CB 1.389 33.202 31.823 -0.017 0.000 0.995 204 V HN 0.177 nan 8.190 nan 0.000 0.467 205 R N 1.839 122.336 120.500 -0.006 0.000 2.052 205 R HA 0.071 4.409 4.340 -0.004 0.000 0.224 205 R C -0.093 176.203 176.300 -0.006 0.000 1.149 205 R CA 0.684 56.781 56.100 -0.005 0.000 0.962 205 R CB 0.183 30.482 30.300 -0.001 0.000 0.856 205 R HN 0.618 nan 8.270 nan 0.000 0.433 206 D N 2.229 122.627 120.400 -0.003 0.000 2.485 206 D HA 0.100 4.738 4.640 -0.004 0.000 0.221 206 D C -0.475 175.824 176.300 -0.001 0.000 1.112 206 D CA -0.078 53.921 54.000 -0.001 0.000 0.911 206 D CB 0.944 41.746 40.800 0.004 0.000 1.019 206 D HN -0.156 nan 8.370 nan 0.000 0.516 207 K N 0.999 121.394 120.400 -0.009 0.000 2.440 207 K HA 0.045 4.363 4.320 -0.004 0.000 0.270 207 K C 0.556 177.169 176.600 0.021 0.000 0.980 207 K CA -0.095 56.183 56.287 -0.015 0.000 0.953 207 K CB 0.609 33.085 32.500 -0.041 0.000 0.925 207 K HN 0.420 nan 8.250 nan 0.000 0.497 208 M N 1.664 121.289 119.600 0.042 0.000 2.188 208 M HA 0.145 4.623 4.480 -0.004 0.000 0.354 208 M C 0.530 176.928 176.300 0.162 0.000 1.342 208 M CA 0.274 55.634 55.300 0.100 0.000 1.117 208 M CB 0.615 33.301 32.600 0.143 0.000 1.670 208 M HN 0.693 nan 8.290 nan 0.000 0.466 209 G N 2.940 111.793 108.800 0.090 0.000 2.580 209 G HA2 0.266 4.224 3.960 -0.004 0.000 0.278 209 G HA3 0.266 4.224 3.960 -0.004 0.000 0.278 209 G C 0.361 175.134 174.900 -0.211 0.000 1.212 209 G CA -0.793 44.320 45.100 0.022 0.000 0.939 209 G HN 0.857 nan 8.290 nan 0.000 0.513 210 L N -0.382 120.478 121.223 -0.604 0.000 2.012 210 L HA -0.088 4.250 4.340 -0.004 0.000 0.210 210 L C 2.565 179.264 176.870 -0.286 0.000 1.073 210 L CA 2.338 56.663 54.840 -0.858 0.000 0.748 210 L CB -0.641 41.009 42.059 -0.681 0.000 0.891 210 L HN 0.781 nan 8.230 nan 0.000 0.431 211 E N -0.761 119.340 120.200 -0.165 0.000 2.085 211 E HA -0.301 4.047 4.350 -0.004 0.000 0.194 211 E C 2.369 178.944 176.600 -0.042 0.000 0.994 211 E CA 1.440 57.792 56.400 -0.081 0.000 0.801 211 E CB -0.154 29.511 29.700 -0.058 0.000 0.743 211 E HN 0.443 nan 8.360 nan 0.000 0.453 212 R N -0.194 120.296 120.500 -0.016 0.000 2.092 212 R HA -0.150 4.188 4.340 -0.004 0.000 0.231 212 R C 2.182 178.530 176.300 0.079 0.000 1.119 212 R CA 1.091 57.207 56.100 0.027 0.000 0.970 212 R CB -0.233 30.095 30.300 0.047 0.000 0.864 212 R HN 0.138 nan 8.270 nan 0.000 0.440 213 F N 0.442 120.363 119.950 -0.047 0.000 2.146 213 F HA -0.128 4.398 4.527 -0.002 0.000 0.298 213 F C 1.805 177.599 175.800 -0.010 0.000 1.096 213 F CA 1.164 59.169 58.000 0.008 0.000 1.275 213 F CB -0.365 38.688 39.000 0.087 0.000 1.008 213 F HN -0.206 nan 8.300 nan 0.000 0.480 214 V N 0.623 120.476 119.914 -0.103 0.000 2.332 214 V HA -0.328 3.790 4.120 -0.004 0.000 0.248 214 V C 2.763 178.751 176.094 -0.178 0.000 1.055 214 V CA 1.909 64.100 62.300 -0.183 0.000 1.038 214 V CB -1.606 30.169 31.823 -0.080 0.000 0.651 214 V HN 0.473 nan 8.190 nan 0.000 0.450 215 A N -0.837 121.918 122.820 -0.108 0.000 1.969 215 A HA -0.231 4.087 4.320 -0.004 0.000 0.218 215 A C 2.250 179.775 177.584 -0.098 0.000 1.169 215 A CA 2.093 54.081 52.037 -0.082 0.000 0.635 215 A CB -0.525 18.448 19.000 -0.044 0.000 0.810 215 A HN 0.531 nan 8.150 nan 0.000 0.445 216 M N -0.204 119.324 119.600 -0.120 0.000 2.279 216 M HA -0.113 4.365 4.480 -0.004 0.000 0.264 216 M C 0.747 176.956 176.300 -0.152 0.000 1.062 216 M CA 1.467 56.704 55.300 -0.105 0.000 1.099 216 M CB -0.194 32.371 32.600 -0.057 0.000 1.394 216 M HN 0.371 nan 8.290 nan 0.000 0.426 217 N N 1.170 119.722 118.700 -0.246 0.000 2.336 217 N HA 0.020 4.758 4.740 -0.004 0.000 0.189 217 N C -0.233 175.194 175.510 -0.137 0.000 1.113 217 N CA 0.046 52.963 53.050 -0.223 0.000 0.858 217 N CB -0.122 38.161 38.487 -0.340 0.000 0.970 217 N HN 0.533 nan 8.380 nan 0.000 0.471 218 R N 0.094 120.529 120.500 -0.109 0.000 2.585 218 R HA 0.236 4.574 4.340 -0.004 0.000 0.275 218 R C 0.924 177.190 176.300 -0.057 0.000 1.018 218 R CA 0.930 56.987 56.100 -0.072 0.000 1.072 218 R CB 0.137 30.403 30.300 -0.057 0.000 0.953 218 R HN 0.009 nan 8.270 nan 0.000 0.419 219 G N 3.089 111.864 108.800 -0.042 0.000 2.225 219 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.254 219 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.254 219 G C 0.622 175.503 174.900 -0.033 0.000 0.988 219 G CA 0.358 45.439 45.100 -0.032 0.000 0.625 219 G HN 0.870 nan 8.290 nan 0.000 0.527 220 I N -1.331 119.212 120.570 -0.045 0.000 3.428 220 I HA 0.320 4.488 4.170 -0.004 0.000 0.286 220 I C 0.838 176.941 176.117 -0.025 0.000 1.287 220 I CA 0.710 61.979 61.300 -0.051 0.000 1.396 220 I CB 0.007 37.955 38.000 -0.086 0.000 1.062 220 I HN 0.084 nan 8.210 nan 0.000 0.471 221 N N 3.250 121.950 118.700 -0.001 0.000 3.124 221 N HA -0.001 4.736 4.740 -0.004 0.000 0.284 221 N C -0.228 175.299 175.510 0.029 0.000 1.209 221 N CA 0.053 53.123 53.050 0.033 0.000 1.149 221 N CB -0.386 38.132 38.487 0.051 0.000 1.434 221 N HN 0.171 nan 8.380 nan 0.000 0.529 222 E N 1.074 121.288 120.200 0.024 0.000 2.238 222 E HA -0.252 4.096 4.350 -0.004 0.000 0.219 222 E C 0.939 177.546 176.600 0.013 0.000 1.275 222 E CA 1.161 57.574 56.400 0.021 0.000 0.714 222 E CB -1.610 28.109 29.700 0.032 0.000 1.154 222 E HN 0.857 nan 8.360 nan 0.000 0.363 223 G N -2.104 106.698 108.800 0.003 0.000 2.258 223 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.233 223 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.233 223 G C 0.597 175.495 174.900 -0.003 0.000 1.006 223 G CA 0.370 45.469 45.100 -0.001 0.000 0.620 223 G HN 0.880 nan 8.290 nan 0.000 0.511 224 G N -0.644 108.157 108.800 0.002 0.000 2.828 224 G HA2 0.582 4.540 3.960 -0.004 0.000 0.244 224 G HA3 0.582 4.540 3.960 -0.004 0.000 0.244 224 G C -1.228 173.671 174.900 -0.002 0.000 1.365 224 G CA 0.084 45.185 45.100 0.001 0.000 1.041 224 G HN 0.164 nan 8.290 nan 0.000 0.560 225 D N -0.426 119.974 120.400 -0.000 0.000 2.228 225 D HA 0.465 5.103 4.640 -0.004 0.000 0.247 225 D C 0.179 176.487 176.300 0.014 0.000 0.995 225 D CA -0.247 53.750 54.000 -0.005 0.000 0.903 225 D CB 2.176 42.967 40.800 -0.014 0.000 1.205 225 D HN 0.093 nan 8.370 nan 0.000 0.459 226 L N 1.412 122.645 121.223 0.018 0.000 2.439 226 L HA 0.301 4.639 4.340 -0.004 0.000 0.261 226 L C -1.911 174.978 176.870 0.032 0.000 1.153 226 L CA -1.587 53.283 54.840 0.049 0.000 0.808 226 L CB 0.045 42.151 42.059 0.077 0.000 1.126 226 L HN 0.107 nan 8.230 nan 0.000 0.460 227 P HA 0.030 nan 4.420 nan 0.000 0.267 227 P C 0.187 177.506 177.300 0.032 0.000 1.205 227 P CA -0.103 63.014 63.100 0.029 0.000 0.765 227 P CB 0.547 32.264 31.700 0.028 0.000 0.828 228 E N 1.888 122.100 120.200 0.020 0.000 2.118 228 E HA -0.262 4.086 4.350 -0.004 0.000 0.195 228 E C 1.545 178.170 176.600 0.042 0.000 0.992 228 E CA 1.284 57.697 56.400 0.020 0.000 0.804 228 E CB 0.104 29.807 29.700 0.006 0.000 0.741 228 E HN 0.653 nan 8.360 nan 0.000 0.458 229 E N 0.684 120.907 120.200 0.039 0.000 2.110 229 E HA -0.206 4.142 4.350 -0.004 0.000 0.193 229 E C 2.246 178.888 176.600 0.070 0.000 0.988 229 E CA 0.629 57.057 56.400 0.047 0.000 0.804 229 E CB -0.004 29.716 29.700 0.033 0.000 0.745 229 E HN 0.097 nan 8.360 nan 0.000 0.458 230 L N 0.881 122.149 121.223 0.074 0.000 2.017 230 L HA -0.165 4.173 4.340 -0.004 0.000 0.208 230 L C 2.128 179.092 176.870 0.156 0.000 1.073 230 L CA 1.627 56.529 54.840 0.104 0.000 0.745 230 L CB -0.442 41.681 42.059 0.106 0.000 0.894 230 L HN 0.204 nan 8.230 nan 0.000 0.432 231 L N -0.614 120.705 121.223 0.159 0.000 2.083 231 L HA -0.186 4.151 4.340 -0.004 0.000 0.209 231 L C 2.825 179.886 176.870 0.319 0.000 1.083 231 L CA 1.560 56.555 54.840 0.258 0.000 0.752 231 L CB -0.637 41.496 42.059 0.124 0.000 0.899 231 L HN 0.363 nan 8.230 nan 0.000 0.433 232 R N 0.455 121.068 120.500 0.189 0.000 2.081 232 R HA -0.160 4.178 4.340 -0.004 0.000 0.235 232 R C 2.090 178.494 176.300 0.172 0.000 1.131 232 R CA 1.655 57.853 56.100 0.163 0.000 0.960 232 R CB -0.079 30.272 30.300 0.085 0.000 0.856 232 R HN 0.376 nan 8.270 nan 0.000 0.436 233 N N 0.732 119.513 118.700 0.135 0.000 2.166 233 N HA -0.139 4.599 4.740 -0.004 0.000 0.186 233 N C 1.856 177.425 175.510 0.099 0.000 1.019 233 N CA 1.190 54.302 53.050 0.103 0.000 0.856 233 N CB -0.194 38.344 38.487 0.085 0.000 0.993 233 N HN 0.272 nan 8.380 nan 0.000 0.426 234 L N -0.632 120.677 121.223 0.142 0.000 2.027 234 L HA -0.151 4.187 4.340 -0.004 0.000 0.206 234 L C 2.309 179.176 176.870 -0.005 0.000 1.074 234 L CA 1.030 55.931 54.840 0.102 0.000 0.745 234 L CB -0.612 41.571 42.059 0.206 0.000 0.898 234 L HN 0.120 nan 8.230 nan 0.000 0.433 235 Y N 1.365 121.606 120.300 -0.098 0.000 2.097 235 Y HA -0.326 4.222 4.550 -0.003 0.000 0.282 235 Y C 2.342 178.135 175.900 -0.178 0.000 1.152 235 Y CA 1.971 59.898 58.100 -0.288 0.000 1.136 235 Y CB -0.172 38.178 38.460 -0.184 0.000 0.975 235 Y HN 0.209 nan 8.280 nan 0.000 0.498 236 D N -0.760 119.695 120.400 0.090 0.000 2.149 236 D HA -0.197 4.440 4.640 -0.004 0.000 0.198 236 D C 2.406 178.643 176.300 -0.106 0.000 0.990 236 D CA 1.545 55.551 54.000 0.010 0.000 0.839 236 D CB -0.535 40.311 40.800 0.077 0.000 0.948 236 D HN 0.359 nan 8.370 nan 0.000 0.460 237 S N -0.269 115.370 115.700 -0.101 0.000 2.355 237 S HA -0.093 4.375 4.470 -0.004 0.000 0.222 237 S C 1.937 176.409 174.600 -0.214 0.000 1.031 237 S CA 0.527 58.651 58.200 -0.126 0.000 0.993 237 S CB -0.057 63.088 63.200 -0.092 0.000 0.859 237 S HN 0.075 nan 8.310 nan 0.000 0.453 238 I N 1.601 121.992 120.570 -0.299 0.000 2.252 238 I HA -0.054 4.114 4.170 -0.004 0.000 0.245 238 I C 2.612 178.600 176.117 -0.214 0.000 1.102 238 I CA 1.199 62.283 61.300 -0.360 0.000 1.385 238 I CB -1.285 36.443 38.000 -0.455 0.000 1.064 238 I HN 0.376 nan 8.210 nan 0.000 0.414 239 R N 1.274 121.559 120.500 -0.359 0.000 2.081 239 R HA -0.187 4.151 4.340 -0.004 0.000 0.235 239 R C 2.167 178.419 176.300 -0.081 0.000 1.131 239 R CA 1.781 57.714 56.100 -0.278 0.000 0.960 239 R CB -0.291 29.728 30.300 -0.468 0.000 0.856 239 R HN 0.406 nan 8.270 nan 0.000 0.436 240 N N 0.065 118.693 118.700 -0.120 0.000 2.270 240 N HA -0.143 4.595 4.740 -0.004 0.000 0.181 240 N C -0.342 175.092 175.510 -0.127 0.000 1.016 240 N CA 0.805 53.798 53.050 -0.094 0.000 0.870 240 N CB 0.422 38.860 38.487 -0.081 0.000 0.979 240 N HN 0.245 nan 8.380 nan 0.000 0.431 241 E N 0.751 120.845 120.200 -0.176 0.000 2.361 241 E HA 0.339 4.687 4.350 -0.004 0.000 0.270 241 E C -2.737 173.662 176.600 -0.335 0.000 0.911 241 E CA -2.112 54.151 56.400 -0.230 0.000 0.818 241 E CB 1.863 31.457 29.700 -0.176 0.000 1.332 241 E HN 0.072 nan 8.360 nan 0.000 0.402 242 P HA 0.031 nan 4.420 nan 0.000 0.270 242 P C -0.522 176.608 177.300 -0.283 0.000 1.223 242 P CA -0.093 62.702 63.100 -0.508 0.000 0.785 242 P CB 0.296 31.590 31.700 -0.676 0.000 0.923 243 F N 0.739 120.635 119.950 -0.091 0.000 2.602 243 F HA 0.019 4.544 4.527 -0.003 0.000 0.385 243 F C 1.601 177.379 175.800 -0.037 0.000 1.063 243 F CA 0.664 58.629 58.000 -0.058 0.000 1.233 243 F CB -0.438 38.527 39.000 -0.058 0.000 1.067 243 F HN 0.059 nan 8.300 nan 0.000 0.564 244 K N 3.992 124.520 120.400 0.213 0.000 2.326 244 K HA 0.186 4.504 4.320 -0.004 0.000 0.275 244 K C -0.187 176.550 176.600 0.230 0.000 1.018 244 K CA -0.521 55.887 56.287 0.201 0.000 0.962 244 K CB 0.640 33.291 32.500 0.252 0.000 0.953 244 K HN 0.346 nan 8.250 nan 0.000 0.475 245 I N 5.811 126.465 120.570 0.140 0.000 2.494 245 I HA 0.061 4.228 4.170 -0.004 0.000 0.289 245 I C -1.936 174.187 176.117 0.010 0.000 1.106 245 I CA -2.455 58.872 61.300 0.046 0.000 1.369 245 I CB -0.187 37.820 38.000 0.012 0.000 1.410 245 I HN 0.297 nan 8.210 nan 0.000 0.523 246 P HA 0.082 nan 4.420 nan 0.000 0.266 246 P C -0.288 176.650 177.300 -0.604 0.000 1.195 246 P CA 0.028 62.663 63.100 -0.775 0.000 0.768 246 P CB 0.705 31.950 31.700 -0.757 0.000 0.838 247 E N 2.372 122.093 120.200 -0.799 0.000 2.166 247 E HA 0.294 4.641 4.350 -0.004 0.000 0.275 247 E C -0.425 175.979 176.600 -0.326 0.000 0.941 247 E CA -0.354 55.868 56.400 -0.297 0.000 0.784 247 E CB 1.420 31.138 29.700 0.029 0.000 1.115 247 E HN 0.522 nan 8.360 nan 0.000 0.399 248 D N 0.000 120.284 120.400 -0.193 0.000 6.856 248 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 248 D CA 0.000 53.912 54.000 -0.146 0.000 0.868 248 D CB 0.000 40.714 40.800 -0.144 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683