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 1orj_1_D DATA FIRST_RESID 4002 DATA SEQUENCE RNIAEAYFQN MVETATPLEQ IILLYDKAIE CLERAIEIYD QVNELEKRKE DATA SEQUENCE FVENIDRVYD IISALKSFLD HEKGKEIAKN LDTIYTIILN TLVKVDKTKE DATA SEQUENCE ELQKILEILK DLREAWEEVK KKVHH 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 4002 R HA 0.000 nan 4.340 nan 0.000 0.208 4002 R C 0.000 176.245 176.300 -0.091 0.000 0.893 4002 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 4002 R CB 0.000 30.269 30.300 -0.052 0.000 0.687 4003 N N 2.474 121.128 118.700 -0.076 0.000 1.819 4003 N HA -0.182 4.559 4.740 0.001 0.000 0.306 4003 N C 0.730 176.167 175.510 -0.122 0.000 1.336 4003 N CA 0.566 53.567 53.050 -0.082 0.000 0.875 4003 N CB 0.271 38.742 38.487 -0.027 0.000 1.195 4003 N HN 0.654 nan 8.380 nan 0.000 0.493 4004 I N 3.105 123.529 120.570 -0.244 0.000 2.614 4004 I HA -0.218 3.952 4.170 0.001 0.000 0.258 4004 I C 1.743 177.707 176.117 -0.255 0.000 1.189 4004 I CA 1.001 62.074 61.300 -0.377 0.000 1.462 4004 I CB -0.132 37.428 38.000 -0.732 0.000 1.092 4004 I HN 0.695 nan 8.210 nan 0.000 0.442 4005 A N 0.270 123.055 122.820 -0.059 0.000 2.076 4005 A HA -0.209 4.112 4.320 0.001 0.000 0.220 4005 A C 2.054 179.833 177.584 0.326 0.000 1.160 4005 A CA 1.335 53.610 52.037 0.397 0.000 0.653 4005 A CB -0.474 18.780 19.000 0.424 0.000 0.801 4005 A HN 0.469 nan 8.150 nan 0.000 0.455 4006 E N -0.140 120.135 120.200 0.125 0.000 2.265 4006 E HA -0.126 4.225 4.350 0.001 0.000 0.196 4006 E C 2.220 178.806 176.600 -0.022 0.000 0.996 4006 E CA 0.875 57.313 56.400 0.064 0.000 0.832 4006 E CB -0.355 29.353 29.700 0.013 0.000 0.756 4006 E HN 0.646 nan 8.360 nan 0.000 0.491 4007 A N 0.078 122.855 122.820 -0.070 0.000 1.940 4007 A HA -0.189 4.132 4.320 0.001 0.000 0.219 4007 A C 1.435 178.729 177.584 -0.483 0.000 1.176 4007 A CA 1.443 53.302 52.037 -0.296 0.000 0.631 4007 A CB -0.304 18.488 19.000 -0.346 0.000 0.814 4007 A HN 0.247 nan 8.150 nan 0.000 0.446 4008 Y N -3.489 116.712 120.300 -0.164 0.000 2.589 4008 Y HA 0.414 4.963 4.550 -0.001 0.000 0.271 4008 Y C 0.102 175.608 175.900 -0.656 0.000 1.107 4008 Y CA -0.719 57.023 58.100 -0.596 0.000 1.273 4008 Y CB 0.392 38.068 38.460 -1.307 0.000 1.266 4008 Y HN 0.176 nan 8.280 nan 0.000 0.504 4009 F N -0.117 119.988 119.950 0.257 0.000 2.598 4009 F HA 0.550 5.082 4.527 0.008 0.000 0.327 4009 F C -0.030 175.837 175.800 0.112 0.000 1.057 4009 F CA -1.800 56.303 58.000 0.170 0.000 0.957 4009 F CB 0.700 39.813 39.000 0.188 0.000 1.278 4009 F HN -0.387 nan 8.300 nan 0.000 0.484 4010 Q N 1.107 121.088 119.800 0.301 0.000 2.299 4010 Q HA 0.129 4.470 4.340 0.001 0.000 0.246 4010 Q C 1.111 177.198 176.000 0.146 0.000 0.935 4010 Q CA -0.110 55.793 55.803 0.168 0.000 0.887 4010 Q CB 0.839 29.649 28.738 0.121 0.000 1.223 4010 Q HN 0.624 nan 8.270 nan 0.000 0.439 4011 N N 1.963 120.724 118.700 0.101 0.000 2.049 4011 N HA -0.179 4.562 4.740 0.001 0.000 0.198 4011 N C 0.446 175.998 175.510 0.069 0.000 1.030 4011 N CA 1.583 54.680 53.050 0.078 0.000 0.870 4011 N CB 0.248 38.767 38.487 0.053 0.000 1.045 4011 N HN 0.468 nan 8.380 nan 0.000 0.434 4012 M N 0.921 120.554 119.600 0.056 0.000 2.655 4012 M HA 0.214 4.694 4.480 0.001 0.000 0.311 4012 M C -0.499 175.820 176.300 0.033 0.000 1.229 4012 M CA -0.273 55.051 55.300 0.040 0.000 0.972 4012 M CB 0.362 32.978 32.600 0.027 0.000 1.366 4012 M HN -0.242 nan 8.290 nan 0.000 0.500 4013 V N 1.733 121.671 119.914 0.041 0.000 2.614 4013 V HA 0.059 4.180 4.120 0.001 0.000 0.291 4013 V C 1.247 177.334 176.094 -0.012 0.000 1.049 4013 V CA 0.282 62.589 62.300 0.012 0.000 1.038 4013 V CB 0.891 32.718 31.823 0.007 0.000 0.980 4013 V HN 0.481 nan 8.190 nan 0.000 0.481 4014 E N 1.362 121.543 120.200 -0.032 0.000 2.490 4014 E HA 0.079 4.430 4.350 0.001 0.000 0.209 4014 E C 0.226 176.773 176.600 -0.089 0.000 0.971 4014 E CA -0.038 56.332 56.400 -0.051 0.000 0.988 4014 E CB 0.457 30.130 29.700 -0.046 0.000 1.029 4014 E HN 0.689 nan 8.360 nan 0.000 0.496 4015 T N 1.484 115.986 114.554 -0.086 0.000 2.853 4015 T HA 0.192 4.542 4.350 0.001 0.000 0.298 4015 T C 0.904 175.522 174.700 -0.135 0.000 0.978 4015 T CA 0.158 62.197 62.100 -0.102 0.000 1.152 4015 T CB 1.371 70.189 68.868 -0.083 0.000 0.914 4015 T HN 0.126 nan 8.240 nan 0.000 0.539 4016 A N 3.213 125.960 122.820 -0.123 0.000 2.169 4016 A HA 0.110 4.430 4.320 0.001 0.000 0.210 4016 A C 2.313 179.843 177.584 -0.090 0.000 1.168 4016 A CA 0.328 52.310 52.037 -0.092 0.000 0.813 4016 A CB -0.503 18.467 19.000 -0.051 0.000 0.861 4016 A HN 0.755 nan 8.150 nan 0.000 0.481 4017 T N 1.662 116.164 114.554 -0.087 0.000 2.684 4017 T HA -0.105 4.245 4.350 0.001 0.000 0.267 4017 T C -0.308 174.342 174.700 -0.084 0.000 1.036 4017 T CA 2.040 64.101 62.100 -0.064 0.000 1.148 4017 T CB -1.233 67.605 68.868 -0.050 0.000 0.863 4017 T HN 0.385 nan 8.240 nan 0.000 0.436 4018 P HA 0.000 nan 4.420 nan 0.000 0.217 4018 P C 1.605 178.848 177.300 -0.096 0.000 1.150 4018 P CA 0.480 63.526 63.100 -0.089 0.000 0.832 4018 P CB -0.151 31.499 31.700 -0.083 0.000 0.787 4019 L N 0.561 121.609 121.223 -0.291 0.000 2.093 4019 L HA -0.133 4.208 4.340 0.001 0.000 0.208 4019 L C 1.893 178.735 176.870 -0.048 0.000 1.085 4019 L CA 1.886 56.619 54.840 -0.178 0.000 0.755 4019 L CB -1.316 40.623 42.059 -0.199 0.000 0.904 4019 L HN -0.046 nan 8.230 nan 0.000 0.435 4020 E N -1.194 118.984 120.200 -0.036 0.000 2.153 4020 E HA -0.237 4.113 4.350 0.001 0.000 0.194 4020 E C 2.040 178.632 176.600 -0.013 0.000 0.988 4020 E CA 0.786 57.182 56.400 -0.006 0.000 0.811 4020 E CB -0.178 29.526 29.700 0.007 0.000 0.746 4020 E HN 0.478 nan 8.360 nan 0.000 0.466 4021 Q N 0.672 120.459 119.800 -0.021 0.000 2.020 4021 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 4021 Q C 2.258 178.237 176.000 -0.035 0.000 0.982 4021 Q CA 0.991 56.786 55.803 -0.014 0.000 0.838 4021 Q CB -0.283 28.454 28.738 -0.002 0.000 0.899 4021 Q HN 0.292 nan 8.270 nan 0.000 0.423 4022 I N 0.317 120.840 120.570 -0.078 0.000 2.208 4022 I HA -0.241 3.930 4.170 0.001 0.000 0.245 4022 I C 2.244 178.318 176.117 -0.071 0.000 1.097 4022 I CA 1.200 62.385 61.300 -0.192 0.000 1.363 4022 I CB -0.943 36.788 38.000 -0.448 0.000 1.051 4022 I HN 0.198 nan 8.210 nan 0.000 0.413 4023 I N 0.122 120.658 120.570 -0.057 0.000 2.394 4023 I HA -0.263 3.908 4.170 0.001 0.000 0.251 4023 I C 2.467 178.627 176.117 0.072 0.000 1.136 4023 I CA 0.887 62.200 61.300 0.021 0.000 1.425 4023 I CB -0.131 37.880 38.000 0.018 0.000 1.079 4023 I HN 0.158 nan 8.210 nan 0.000 0.425 4024 L N 0.013 121.254 121.223 0.031 0.000 2.141 4024 L HA -0.202 4.139 4.340 0.001 0.000 0.209 4024 L C 2.465 179.346 176.870 0.018 0.000 1.094 4024 L CA 1.104 55.959 54.840 0.025 0.000 0.763 4024 L CB -0.402 41.661 42.059 0.006 0.000 0.908 4024 L HN 0.275 nan 8.230 nan 0.000 0.437 4025 L N -1.621 119.597 121.223 -0.007 0.000 2.005 4025 L HA -0.251 4.089 4.340 0.001 0.000 0.207 4025 L C 2.621 179.436 176.870 -0.092 0.000 1.072 4025 L CA 1.525 56.312 54.840 -0.088 0.000 0.744 4025 L CB -0.639 41.313 42.059 -0.179 0.000 0.895 4025 L HN 0.137 nan 8.230 nan 0.000 0.433 4026 Y N 0.489 120.743 120.300 -0.076 0.000 2.139 4026 Y HA -0.351 4.199 4.550 0.000 0.000 0.282 4026 Y C 2.467 178.366 175.900 -0.002 0.000 1.179 4026 Y CA 1.761 59.852 58.100 -0.015 0.000 1.161 4026 Y CB -0.448 38.031 38.460 0.032 0.000 0.970 4026 Y HN 0.265 nan 8.280 nan 0.000 0.511 4027 D N -0.391 120.102 120.400 0.154 0.000 2.117 4027 D HA -0.153 4.488 4.640 0.001 0.000 0.197 4027 D C 2.126 178.453 176.300 0.046 0.000 0.987 4027 D CA 1.283 55.338 54.000 0.091 0.000 0.829 4027 D CB -0.200 40.638 40.800 0.063 0.000 0.961 4027 D HN 0.089 nan 8.370 nan 0.000 0.460 4028 K N 0.875 121.283 120.400 0.014 0.000 2.057 4028 K HA 0.031 4.352 4.320 0.001 0.000 0.206 4028 K C 1.815 178.400 176.600 -0.025 0.000 1.050 4028 K CA 1.360 57.639 56.287 -0.013 0.000 0.935 4028 K CB -0.580 31.899 32.500 -0.035 0.000 0.715 4028 K HN 0.018 nan 8.250 nan 0.000 0.439 4029 A N 0.744 123.536 122.820 -0.046 0.000 1.883 4029 A HA -0.150 4.171 4.320 0.001 0.000 0.217 4029 A C 2.304 179.882 177.584 -0.011 0.000 1.186 4029 A CA 1.907 53.909 52.037 -0.059 0.000 0.624 4029 A CB -0.772 18.156 19.000 -0.120 0.000 0.822 4029 A HN 0.347 nan 8.150 nan 0.000 0.444 4030 I N -0.327 120.262 120.570 0.031 0.000 2.226 4030 I HA -0.285 3.886 4.170 0.001 0.000 0.245 4030 I C 2.623 178.760 176.117 0.034 0.000 1.100 4030 I CA 1.884 63.216 61.300 0.054 0.000 1.374 4030 I CB -0.332 37.722 38.000 0.091 0.000 1.057 4030 I HN 0.669 nan 8.210 nan 0.000 0.413 4031 E N 0.611 120.826 120.200 0.025 0.000 2.077 4031 E HA -0.234 4.116 4.350 0.001 0.000 0.193 4031 E C 2.298 178.903 176.600 0.008 0.000 0.989 4031 E CA 1.775 58.185 56.400 0.018 0.000 0.800 4031 E CB -0.169 29.540 29.700 0.014 0.000 0.746 4031 E HN 0.517 nan 8.360 nan 0.000 0.452 4032 C N 0.355 119.651 119.300 -0.007 0.000 2.457 4032 C HA 0.012 4.473 4.460 0.001 0.000 0.278 4032 C C 2.517 177.490 174.990 -0.029 0.000 1.309 4032 C CA 0.186 59.190 59.018 -0.024 0.000 1.735 4032 C CB -0.894 26.821 27.740 -0.042 0.000 1.992 4032 C HN 0.536 nan 8.230 nan 0.000 0.493 4033 L N 1.325 122.537 121.223 -0.018 0.000 2.093 4033 L HA -0.063 4.278 4.340 0.001 0.000 0.208 4033 L C 2.344 179.227 176.870 0.023 0.000 1.085 4033 L CA 1.818 56.653 54.840 -0.008 0.000 0.755 4033 L CB -0.806 41.258 42.059 0.008 0.000 0.904 4033 L HN 0.350 nan 8.230 nan 0.000 0.435 4034 E N -0.924 119.293 120.200 0.028 0.000 2.077 4034 E HA -0.280 4.071 4.350 0.001 0.000 0.193 4034 E C 2.250 178.881 176.600 0.052 0.000 0.989 4034 E CA 1.133 57.558 56.400 0.041 0.000 0.800 4034 E CB -0.077 29.645 29.700 0.036 0.000 0.746 4034 E HN 0.264 nan 8.360 nan 0.000 0.452 4035 R N 1.078 121.603 120.500 0.041 0.000 2.073 4035 R HA -0.088 4.252 4.340 0.001 0.000 0.234 4035 R C 2.020 178.378 176.300 0.097 0.000 1.134 4035 R CA 1.725 57.858 56.100 0.055 0.000 0.952 4035 R CB -0.771 29.549 30.300 0.033 0.000 0.850 4035 R HN 0.136 nan 8.270 nan 0.000 0.433 4036 A N 0.298 123.158 122.820 0.066 0.000 1.948 4036 A HA -0.162 4.159 4.320 0.001 0.000 0.220 4036 A C 2.291 180.096 177.584 0.369 0.000 1.177 4036 A CA 1.895 54.004 52.037 0.119 0.000 0.636 4036 A CB -0.644 18.245 19.000 -0.184 0.000 0.815 4036 A HN 0.416 nan 8.150 nan 0.000 0.449 4037 I N -1.297 119.411 120.570 0.229 0.000 2.277 4037 I HA -0.181 3.989 4.170 0.001 0.000 0.243 4037 I C 2.382 178.616 176.117 0.195 0.000 1.094 4037 I CA 1.271 62.701 61.300 0.217 0.000 1.393 4037 I CB -0.350 37.709 38.000 0.099 0.000 1.078 4037 I HN 0.416 nan 8.210 nan 0.000 0.417 4038 E N 1.113 121.399 120.200 0.144 0.000 2.072 4038 E HA -0.287 4.064 4.350 0.001 0.000 0.218 4038 E C 1.944 178.628 176.600 0.140 0.000 1.051 4038 E CA 2.395 58.864 56.400 0.115 0.000 0.880 4038 E CB -0.248 29.507 29.700 0.092 0.000 0.783 4038 E HN 0.618 nan 8.360 nan 0.000 0.473 4039 I N -1.159 119.514 120.570 0.173 0.000 3.646 4039 I HA -0.011 4.160 4.170 0.001 0.000 0.301 4039 I C 1.727 177.930 176.117 0.144 0.000 1.276 4039 I CA 0.148 61.536 61.300 0.148 0.000 1.254 4039 I CB -0.299 37.787 38.000 0.144 0.000 1.020 4039 I HN 0.169 nan 8.210 nan 0.000 0.473 4040 Y N 2.724 123.062 120.300 0.063 0.000 2.193 4040 Y HA -0.282 4.268 4.550 0.001 0.000 0.285 4040 Y C 1.825 177.625 175.900 -0.167 0.000 1.166 4040 Y CA 2.019 60.052 58.100 -0.111 0.000 1.181 4040 Y CB -0.108 38.353 38.460 0.002 0.000 0.976 4040 Y HN 0.309 nan 8.280 nan 0.000 0.520 4041 D N -0.612 119.864 120.400 0.127 0.000 2.339 4041 D HA -0.032 4.609 4.640 0.001 0.000 0.217 4041 D C 0.879 177.158 176.300 -0.036 0.000 1.050 4041 D CA 0.548 54.582 54.000 0.056 0.000 0.856 4041 D CB 0.086 40.950 40.800 0.107 0.000 0.922 4041 D HN 0.584 nan 8.370 nan 0.000 0.518 4042 Q N 0.145 119.916 119.800 -0.050 0.000 2.204 4042 Q HA 0.123 4.464 4.340 0.001 0.000 0.209 4042 Q C 1.493 177.437 176.000 -0.093 0.000 0.861 4042 Q CA -0.127 55.647 55.803 -0.048 0.000 0.971 4042 Q CB 1.183 29.916 28.738 -0.008 0.000 1.095 4042 Q HN -0.029 nan 8.270 nan 0.000 0.486 4043 V N 1.835 121.637 119.914 -0.187 0.000 3.305 4043 V HA -0.209 3.912 4.120 0.001 0.000 0.269 4043 V C 1.530 177.534 176.094 -0.150 0.000 1.157 4043 V CA 1.803 63.970 62.300 -0.223 0.000 1.157 4043 V CB -0.620 30.931 31.823 -0.454 0.000 0.772 4043 V HN 0.606 nan 8.190 nan 0.000 0.498 4044 N N 0.038 118.669 118.700 -0.115 0.000 2.453 4044 N HA -0.112 4.629 4.740 0.001 0.000 0.183 4044 N C 0.520 175.998 175.510 -0.054 0.000 1.041 4044 N CA 0.455 53.458 53.050 -0.079 0.000 0.900 4044 N CB -0.090 38.360 38.487 -0.062 0.000 0.961 4044 N HN 0.589 nan 8.380 nan 0.000 0.443 4045 E N 0.454 120.625 120.200 -0.048 0.000 2.227 4045 E HA 0.090 4.440 4.350 0.001 0.000 0.282 4045 E C 0.597 177.181 176.600 -0.026 0.000 1.015 4045 E CA -0.523 55.859 56.400 -0.029 0.000 0.823 4045 E CB 2.023 31.712 29.700 -0.019 0.000 1.081 4045 E HN 0.075 nan 8.360 nan 0.000 0.396 4046 L N 2.559 123.771 121.223 -0.018 0.000 1.978 4046 L HA -0.267 4.073 4.340 0.001 0.000 0.218 4046 L C 1.688 178.557 176.870 -0.002 0.000 1.075 4046 L CA 1.892 56.725 54.840 -0.012 0.000 0.767 4046 L CB -0.111 41.942 42.059 -0.009 0.000 0.890 4046 L HN 0.639 nan 8.230 nan 0.000 0.434 4047 E N 0.004 120.205 120.200 0.002 0.000 2.110 4047 E HA -0.175 4.176 4.350 0.001 0.000 0.193 4047 E C 2.083 178.697 176.600 0.023 0.000 0.988 4047 E CA 0.902 57.309 56.400 0.011 0.000 0.804 4047 E CB -0.156 29.550 29.700 0.010 0.000 0.745 4047 E HN 0.407 nan 8.360 nan 0.000 0.458 4048 K N 0.337 120.749 120.400 0.019 0.000 2.217 4048 K HA -0.047 4.274 4.320 0.001 0.000 0.202 4048 K C 2.114 178.747 176.600 0.054 0.000 1.051 4048 K CA 0.452 56.761 56.287 0.037 0.000 0.952 4048 K CB -0.079 32.431 32.500 0.016 0.000 0.736 4048 K HN 0.067 nan 8.250 nan 0.000 0.453 4049 R N 1.640 122.150 120.500 0.017 0.000 2.090 4049 R HA -0.052 4.289 4.340 0.001 0.000 0.228 4049 R C 1.982 178.338 176.300 0.093 0.000 1.110 4049 R CA 1.292 57.405 56.100 0.022 0.000 0.973 4049 R CB 0.114 30.397 30.300 -0.028 0.000 0.869 4049 R HN 0.010 nan 8.270 nan 0.000 0.440 4050 K N 0.267 120.701 120.400 0.058 0.000 2.057 4050 K HA -0.207 4.114 4.320 0.001 0.000 0.207 4050 K C 2.026 178.663 176.600 0.062 0.000 1.049 4050 K CA 1.842 58.159 56.287 0.049 0.000 0.931 4050 K CB -0.063 32.453 32.500 0.026 0.000 0.714 4050 K HN 0.284 nan 8.250 nan 0.000 0.440 4051 E N 0.058 120.302 120.200 0.073 0.000 2.150 4051 E HA -0.185 4.166 4.350 0.001 0.000 0.193 4051 E C 1.795 178.445 176.600 0.083 0.000 0.985 4051 E CA 0.673 57.111 56.400 0.064 0.000 0.814 4051 E CB -0.068 29.670 29.700 0.063 0.000 0.752 4051 E HN 0.235 nan 8.360 nan 0.000 0.466 4052 F N 0.626 120.571 119.950 -0.008 0.000 2.075 4052 F HA -0.187 4.341 4.527 0.002 0.000 0.297 4052 F C 2.042 177.839 175.800 -0.004 0.000 1.113 4052 F CA 1.378 59.376 58.000 -0.004 0.000 1.218 4052 F CB -0.426 38.557 39.000 -0.028 0.000 0.984 4052 F HN -0.118 nan 8.300 nan 0.000 0.472 4053 V N 0.568 120.548 119.914 0.110 0.000 2.332 4053 V HA -0.316 3.805 4.120 0.001 0.000 0.248 4053 V C 2.252 178.298 176.094 -0.080 0.000 1.055 4053 V CA 2.356 64.659 62.300 0.005 0.000 1.038 4053 V CB -0.688 31.173 31.823 0.063 0.000 0.651 4053 V HN 0.370 nan 8.190 nan 0.000 0.450 4054 E N 0.077 120.249 120.200 -0.047 0.000 2.023 4054 E HA -0.235 4.115 4.350 0.001 0.000 0.196 4054 E C 2.202 178.753 176.600 -0.080 0.000 1.003 4054 E CA 1.601 57.972 56.400 -0.048 0.000 0.809 4054 E CB -0.281 29.406 29.700 -0.022 0.000 0.755 4054 E HN 0.575 nan 8.360 nan 0.000 0.449 4055 N N 0.553 119.187 118.700 -0.109 0.000 2.149 4055 N HA -0.157 4.584 4.740 0.001 0.000 0.188 4055 N C 1.803 177.211 175.510 -0.170 0.000 1.019 4055 N CA 0.923 53.897 53.050 -0.127 0.000 0.857 4055 N CB -0.034 38.374 38.487 -0.132 0.000 0.997 4055 N HN 0.153 nan 8.380 nan 0.000 0.426 4056 I N 1.728 122.134 120.570 -0.273 0.000 2.315 4056 I HA -0.180 3.990 4.170 0.001 0.000 0.248 4056 I C 1.394 177.454 176.117 -0.095 0.000 1.117 4056 I CA 1.196 62.352 61.300 -0.239 0.000 1.404 4056 I CB -0.925 36.857 38.000 -0.363 0.000 1.071 4056 I HN 0.021 nan 8.210 nan 0.000 0.419 4057 D N 0.743 121.094 120.400 -0.081 0.000 2.144 4057 D HA -0.138 4.503 4.640 0.001 0.000 0.199 4057 D C 2.308 178.622 176.300 0.023 0.000 0.984 4057 D CA 0.886 54.874 54.000 -0.020 0.000 0.834 4057 D CB -0.217 40.561 40.800 -0.037 0.000 0.955 4057 D HN 0.312 nan 8.370 nan 0.000 0.465 4058 R N 0.560 121.045 120.500 -0.025 0.000 2.070 4058 R HA -0.076 4.264 4.340 0.001 0.000 0.233 4058 R C 2.451 178.722 176.300 -0.048 0.000 1.137 4058 R CA 0.839 56.916 56.100 -0.037 0.000 0.945 4058 R CB -0.845 29.426 30.300 -0.049 0.000 0.845 4058 R HN 0.139 nan 8.270 nan 0.000 0.430 4059 V N 0.582 120.466 119.914 -0.049 0.000 2.287 4059 V HA -0.307 3.813 4.120 0.001 0.000 0.248 4059 V C 2.135 178.197 176.094 -0.052 0.000 1.053 4059 V CA 2.009 64.273 62.300 -0.060 0.000 1.027 4059 V CB -0.796 30.998 31.823 -0.048 0.000 0.646 4059 V HN 0.299 nan 8.190 nan 0.000 0.447 4060 Y N 1.305 121.537 120.300 -0.113 0.000 2.165 4060 Y HA -0.270 4.282 4.550 0.002 0.000 0.286 4060 Y C 2.373 178.194 175.900 -0.132 0.000 1.155 4060 Y CA 2.154 60.190 58.100 -0.107 0.000 1.164 4060 Y CB -0.274 38.137 38.460 -0.082 0.000 0.978 4060 Y HN 0.319 nan 8.280 nan 0.000 0.513 4061 D N 0.096 120.484 120.400 -0.019 0.000 2.117 4061 D HA -0.155 4.485 4.640 0.001 0.000 0.198 4061 D C 2.280 178.431 176.300 -0.249 0.000 0.982 4061 D CA 1.744 55.678 54.000 -0.110 0.000 0.828 4061 D CB -0.298 40.484 40.800 -0.030 0.000 0.967 4061 D HN 0.454 nan 8.370 nan 0.000 0.464 4062 I N 0.921 121.351 120.570 -0.233 0.000 2.226 4062 I HA -0.212 3.959 4.170 0.001 0.000 0.245 4062 I C 2.180 178.034 176.117 -0.438 0.000 1.100 4062 I CA 0.579 61.696 61.300 -0.306 0.000 1.374 4062 I CB -0.042 37.811 38.000 -0.245 0.000 1.057 4062 I HN -0.015 nan 8.210 nan 0.000 0.413 4063 I N 0.212 120.518 120.570 -0.440 0.000 2.315 4063 I HA -0.197 3.973 4.170 0.001 0.000 0.248 4063 I C 2.615 178.353 176.117 -0.632 0.000 1.117 4063 I CA 1.308 62.264 61.300 -0.573 0.000 1.404 4063 I CB -1.198 36.548 38.000 -0.423 0.000 1.071 4063 I HN 0.168 nan 8.210 nan 0.000 0.419 4064 S N 1.295 116.646 115.700 -0.581 0.000 2.370 4064 S HA -0.148 4.323 4.470 0.001 0.000 0.226 4064 S C 2.283 176.609 174.600 -0.457 0.000 1.033 4064 S CA 1.412 59.303 58.200 -0.515 0.000 1.011 4064 S CB -0.289 62.586 63.200 -0.541 0.000 0.852 4064 S HN 0.554 nan 8.310 nan 0.000 0.457 4065 A N 1.737 124.238 122.820 -0.533 0.000 1.858 4065 A HA -0.039 4.282 4.320 0.001 0.000 0.216 4065 A C 2.129 179.135 177.584 -0.963 0.000 1.190 4065 A CA 1.305 52.878 52.037 -0.773 0.000 0.617 4065 A CB -0.958 17.578 19.000 -0.772 0.000 0.827 4065 A HN 0.436 nan 8.150 nan 0.000 0.443 4066 L N -0.569 120.187 121.223 -0.779 0.000 2.051 4066 L HA -0.287 4.054 4.340 0.001 0.000 0.214 4066 L C 2.700 179.388 176.870 -0.304 0.000 1.076 4066 L CA 2.255 56.751 54.840 -0.574 0.000 0.758 4066 L CB -0.407 41.175 42.059 -0.794 0.000 0.890 4066 L HN 0.555 nan 8.230 nan 0.000 0.433 4067 K N -0.828 119.294 120.400 -0.463 0.000 2.116 4067 K HA -0.136 4.185 4.320 0.001 0.000 0.203 4067 K C 2.349 179.017 176.600 0.115 0.000 1.052 4067 K CA 1.274 57.530 56.287 -0.052 0.000 0.952 4067 K CB 0.051 32.504 32.500 -0.077 0.000 0.729 4067 K HN 0.044 nan 8.250 nan 0.000 0.446 4068 S N -0.077 115.622 115.700 -0.001 0.000 2.383 4068 S HA -0.066 4.405 4.470 0.001 0.000 0.227 4068 S C 1.497 176.296 174.600 0.331 0.000 1.026 4068 S CA 0.765 59.041 58.200 0.127 0.000 0.981 4068 S CB -0.290 62.926 63.200 0.026 0.000 0.818 4068 S HN 0.343 nan 8.310 nan 0.000 0.472 4069 F N 1.876 121.880 119.950 0.090 0.000 2.546 4069 F HA 0.242 4.765 4.527 -0.007 0.000 0.298 4069 F C 0.921 176.854 175.800 0.222 0.000 1.120 4069 F CA -0.371 57.702 58.000 0.122 0.000 1.456 4069 F CB -1.280 37.745 39.000 0.041 0.000 1.088 4069 F HN 0.151 nan 8.300 nan 0.000 0.572 4070 L N 0.737 122.159 121.223 0.332 0.000 2.485 4070 L HA -0.068 4.273 4.340 0.001 0.000 0.275 4070 L C 0.610 177.371 176.870 -0.182 0.000 1.207 4070 L CA -0.020 54.754 54.840 -0.109 0.000 0.855 4070 L CB 0.088 41.873 42.059 -0.456 0.000 1.114 4070 L HN -0.107 nan 8.230 nan 0.000 0.485 4071 D N 1.101 121.362 120.400 -0.233 0.000 2.483 4071 D HA 0.067 4.708 4.640 0.001 0.000 0.220 4071 D C 0.984 177.193 176.300 -0.150 0.000 1.173 4071 D CA -0.029 53.901 54.000 -0.116 0.000 0.964 4071 D CB 0.351 41.106 40.800 -0.075 0.000 1.046 4071 D HN 0.402 nan 8.370 nan 0.000 0.517 4072 H N 1.182 120.251 119.070 -0.001 0.000 2.389 4072 H HA -0.040 4.523 4.556 0.013 0.000 0.299 4072 H C 1.704 177.030 175.328 -0.002 0.000 1.081 4072 H CA 1.384 57.430 56.048 -0.004 0.000 1.345 4072 H CB 0.346 30.113 29.762 0.008 0.000 1.393 4072 H HN 0.477 nan 8.280 nan 0.000 0.520 4073 E N 0.680 120.950 120.200 0.117 0.000 2.051 4073 E HA -0.154 4.197 4.350 0.001 0.000 0.192 4073 E C 0.740 177.363 176.600 0.038 0.000 0.991 4073 E CA 0.991 57.432 56.400 0.068 0.000 0.799 4073 E CB 0.306 30.040 29.700 0.057 0.000 0.748 4073 E HN 0.239 nan 8.360 nan 0.000 0.449 4074 K N -0.907 119.507 120.400 0.022 0.000 2.478 4074 K HA 0.175 4.496 4.320 0.001 0.000 0.205 4074 K C 0.908 177.506 176.600 -0.003 0.000 1.033 4074 K CA 0.331 56.626 56.287 0.014 0.000 1.091 4074 K CB 1.446 33.960 32.500 0.022 0.000 0.844 4074 K HN 0.101 nan 8.250 nan 0.000 0.507 4075 G N 1.025 109.808 108.800 -0.028 0.000 3.088 4075 G HA2 0.024 3.984 3.960 0.001 0.000 0.217 4075 G HA3 0.024 3.984 3.960 0.001 0.000 0.217 4075 G C 0.060 174.929 174.900 -0.053 0.000 1.159 4075 G CA -0.098 44.962 45.100 -0.066 0.000 0.760 4075 G HN 0.176 nan 8.290 nan 0.000 0.550 4076 K N -0.610 119.776 120.400 -0.025 0.000 1.443 4076 K HA -0.217 4.103 4.320 0.001 0.000 0.676 4076 K C 1.535 178.119 176.600 -0.025 0.000 1.943 4076 K CA 1.193 57.469 56.287 -0.019 0.000 1.018 4076 K CB -0.595 31.892 32.500 -0.020 0.000 1.829 4076 K HN 0.253 nan 8.250 nan 0.000 0.539 4077 E N 1.467 121.651 120.200 -0.027 0.000 2.347 4077 E HA -0.116 4.234 4.350 0.001 0.000 0.196 4077 E C 1.633 178.201 176.600 -0.053 0.000 1.008 4077 E CA 1.819 58.202 56.400 -0.030 0.000 0.852 4077 E CB -0.045 29.640 29.700 -0.026 0.000 0.783 4077 E HN 0.519 nan 8.360 nan 0.000 0.505 4078 I N 1.940 122.470 120.570 -0.067 0.000 2.202 4078 I HA -0.187 3.984 4.170 0.001 0.000 0.242 4078 I C 2.760 178.797 176.117 -0.134 0.000 1.091 4078 I CA 1.369 62.611 61.300 -0.097 0.000 1.368 4078 I CB -0.377 37.567 38.000 -0.094 0.000 1.058 4078 I HN 0.129 nan 8.210 nan 0.000 0.410 4079 A N 0.639 123.368 122.820 -0.152 0.000 1.902 4079 A HA -0.260 4.060 4.320 0.001 0.000 0.217 4079 A C 2.284 179.767 177.584 -0.168 0.000 1.181 4079 A CA 2.017 53.912 52.037 -0.237 0.000 0.623 4079 A CB -0.500 18.320 19.000 -0.300 0.000 0.818 4079 A HN 0.255 nan 8.150 nan 0.000 0.443 4080 K N 0.738 121.098 120.400 -0.068 0.000 2.032 4080 K HA -0.145 4.175 4.320 0.001 0.000 0.209 4080 K C 1.562 178.148 176.600 -0.023 0.000 1.048 4080 K CA 2.099 58.394 56.287 0.013 0.000 0.927 4080 K CB -0.522 31.995 32.500 0.028 0.000 0.712 4080 K HN 0.451 nan 8.250 nan 0.000 0.441 4081 N N 0.464 119.127 118.700 -0.061 0.000 2.244 4081 N HA -0.111 4.630 4.740 0.001 0.000 0.183 4081 N C 1.706 177.141 175.510 -0.125 0.000 1.016 4081 N CA 0.953 53.958 53.050 -0.075 0.000 0.866 4081 N CB -0.165 38.275 38.487 -0.079 0.000 0.980 4081 N HN 0.191 nan 8.380 nan 0.000 0.430 4082 L N 0.526 121.639 121.223 -0.183 0.000 2.093 4082 L HA -0.170 4.171 4.340 0.001 0.000 0.208 4082 L C 1.897 178.548 176.870 -0.365 0.000 1.085 4082 L CA 1.204 55.835 54.840 -0.348 0.000 0.755 4082 L CB -0.288 41.555 42.059 -0.359 0.000 0.904 4082 L HN 0.107 nan 8.230 nan 0.000 0.435 4083 D N -0.758 119.580 120.400 -0.104 0.000 2.092 4083 D HA -0.212 4.429 4.640 0.001 0.000 0.193 4083 D C 1.914 178.256 176.300 0.070 0.000 0.994 4083 D CA 1.984 56.042 54.000 0.097 0.000 0.828 4083 D CB 0.181 41.108 40.800 0.212 0.000 0.963 4083 D HN 0.104 nan 8.370 nan 0.000 0.450 4084 T N -0.053 114.513 114.554 0.020 0.000 2.653 4084 T HA -0.208 4.143 4.350 0.001 0.000 0.268 4084 T C 2.028 176.736 174.700 0.013 0.000 1.035 4084 T CA 1.611 63.722 62.100 0.018 0.000 1.154 4084 T CB -0.421 68.446 68.868 -0.002 0.000 0.862 4084 T HN 0.189 nan 8.240 nan 0.000 0.441 4085 I N -0.427 120.115 120.570 -0.046 0.000 2.252 4085 I HA -0.154 4.017 4.170 0.001 0.000 0.245 4085 I C 2.197 178.348 176.117 0.057 0.000 1.102 4085 I CA 1.236 62.515 61.300 -0.035 0.000 1.385 4085 I CB -0.413 37.522 38.000 -0.109 0.000 1.064 4085 I HN 0.180 nan 8.210 nan 0.000 0.414 4086 Y N 1.059 121.380 120.300 0.034 0.000 2.165 4086 Y HA -0.245 4.303 4.550 -0.004 0.000 0.286 4086 Y C 2.901 178.800 175.900 -0.003 0.000 1.155 4086 Y CA 1.397 59.502 58.100 0.010 0.000 1.164 4086 Y CB -1.635 36.825 38.460 0.000 0.000 0.978 4086 Y HN 0.167 nan 8.280 nan 0.000 0.513 4087 T N 0.679 115.340 114.554 0.178 0.000 2.652 4087 T HA -0.205 4.145 4.350 0.001 0.000 0.267 4087 T C 2.144 176.896 174.700 0.087 0.000 1.039 4087 T CA 1.876 64.038 62.100 0.104 0.000 1.153 4087 T CB -0.647 68.270 68.868 0.082 0.000 0.863 4087 T HN 0.224 nan 8.240 nan 0.000 0.428 4088 I N 0.592 121.209 120.570 0.079 0.000 2.151 4088 I HA -0.182 3.989 4.170 0.001 0.000 0.243 4088 I C 2.288 178.453 176.117 0.080 0.000 1.080 4088 I CA 1.420 62.761 61.300 0.068 0.000 1.339 4088 I CB -0.452 37.580 38.000 0.053 0.000 1.039 4088 I HN 0.219 nan 8.210 nan 0.000 0.409 4089 I N 0.247 120.875 120.570 0.096 0.000 2.208 4089 I HA -0.311 3.860 4.170 0.001 0.000 0.245 4089 I C 2.410 178.581 176.117 0.090 0.000 1.097 4089 I CA 1.512 62.869 61.300 0.094 0.000 1.363 4089 I CB -0.261 37.808 38.000 0.114 0.000 1.051 4089 I HN 0.222 nan 8.210 nan 0.000 0.413 4090 L N 0.223 121.494 121.223 0.081 0.000 2.109 4090 L HA -0.173 4.168 4.340 0.001 0.000 0.207 4090 L C 2.186 179.160 176.870 0.173 0.000 1.086 4090 L CA 1.018 55.923 54.840 0.110 0.000 0.760 4090 L CB -0.644 41.420 42.059 0.009 0.000 0.910 4090 L HN 0.290 nan 8.230 nan 0.000 0.437 4091 N N -0.635 118.136 118.700 0.118 0.000 2.223 4091 N HA -0.132 4.609 4.740 0.001 0.000 0.185 4091 N C 1.802 177.366 175.510 0.091 0.000 1.016 4091 N CA 1.585 54.695 53.050 0.101 0.000 0.863 4091 N CB -0.445 38.087 38.487 0.074 0.000 0.983 4091 N HN 0.258 nan 8.380 nan 0.000 0.429 4092 T N 1.593 116.201 114.554 0.091 0.000 2.701 4092 T HA 0.039 4.390 4.350 0.001 0.000 0.263 4092 T C 2.071 176.827 174.700 0.094 0.000 1.040 4092 T CA 0.582 62.732 62.100 0.084 0.000 1.147 4092 T CB -0.292 68.623 68.868 0.079 0.000 0.865 4092 T HN 0.133 nan 8.240 nan 0.000 0.426 4093 L N 0.929 122.219 121.223 0.111 0.000 2.187 4093 L HA -0.076 4.265 4.340 0.001 0.000 0.213 4093 L C 2.495 179.402 176.870 0.062 0.000 1.100 4093 L CA 0.727 55.630 54.840 0.105 0.000 0.765 4093 L CB -0.598 41.554 42.059 0.155 0.000 0.904 4093 L HN 0.157 nan 8.230 nan 0.000 0.437 4094 V N -0.190 119.758 119.914 0.058 0.000 2.719 4094 V HA -0.114 4.006 4.120 0.001 0.000 0.252 4094 V C 1.356 177.450 176.094 -0.001 0.000 1.065 4094 V CA 0.752 63.037 62.300 -0.025 0.000 1.086 4094 V CB -0.483 31.332 31.823 -0.013 0.000 0.700 4094 V HN 0.465 nan 8.190 nan 0.000 0.467 4095 K N 0.546 120.968 120.400 0.037 0.000 2.237 4095 K HA 0.200 4.521 4.320 0.001 0.000 0.270 4095 K C 1.156 177.786 176.600 0.050 0.000 1.015 4095 K CA 0.196 56.506 56.287 0.038 0.000 0.949 4095 K CB 1.529 34.057 32.500 0.047 0.000 0.976 4095 K HN 0.029 nan 8.250 nan 0.000 0.472 4096 V N -0.293 119.643 119.914 0.036 0.000 2.287 4096 V HA -0.254 3.866 4.120 0.001 0.000 0.248 4096 V C 1.050 177.176 176.094 0.053 0.000 1.053 4096 V CA 1.701 64.023 62.300 0.037 0.000 1.027 4096 V CB -1.036 30.797 31.823 0.017 0.000 0.646 4096 V HN 0.948 nan 8.190 nan 0.000 0.447 4097 D N 1.960 122.391 120.400 0.052 0.000 3.032 4097 D HA 0.089 4.730 4.640 0.001 0.000 0.241 4097 D C 0.312 176.666 176.300 0.089 0.000 1.196 4097 D CA -0.250 53.787 54.000 0.061 0.000 0.927 4097 D CB -0.531 40.295 40.800 0.043 0.000 1.129 4097 D HN 0.776 nan 8.370 nan 0.000 0.458 4098 K N -0.528 119.951 120.400 0.131 0.000 2.172 4098 K HA 0.375 4.696 4.320 0.001 0.000 0.276 4098 K C 0.271 177.000 176.600 0.215 0.000 1.013 4098 K CA -0.738 55.644 56.287 0.158 0.000 0.913 4098 K CB 0.974 33.583 32.500 0.181 0.000 1.055 4098 K HN 0.029 nan 8.250 nan 0.000 0.461 4099 T N -1.010 113.620 114.554 0.126 0.000 2.899 4099 T HA 0.117 4.467 4.350 0.001 0.000 0.284 4099 T C 1.061 175.672 174.700 -0.147 0.000 1.004 4099 T CA -0.795 61.344 62.100 0.066 0.000 1.043 4099 T CB 1.569 70.444 68.868 0.011 0.000 1.013 4099 T HN 0.833 nan 8.240 nan 0.000 0.518 4100 K N 0.525 120.545 120.400 -0.633 0.000 2.152 4100 K HA -0.229 4.092 4.320 0.001 0.000 0.206 4100 K C 2.120 178.508 176.600 -0.354 0.000 1.048 4100 K CA 2.016 57.706 56.287 -0.995 0.000 0.933 4100 K CB -0.147 31.630 32.500 -1.205 0.000 0.721 4100 K HN 0.885 nan 8.250 nan 0.000 0.447 4101 E N 0.623 120.698 120.200 -0.209 0.000 2.072 4101 E HA -0.192 4.158 4.350 0.001 0.000 0.190 4101 E C 1.615 178.183 176.600 -0.054 0.000 0.982 4101 E CA 1.258 57.597 56.400 -0.102 0.000 0.803 4101 E CB -0.050 29.610 29.700 -0.066 0.000 0.755 4101 E HN 0.361 nan 8.360 nan 0.000 0.453 4102 E N 0.452 120.631 120.200 -0.034 0.000 2.130 4102 E HA -0.198 4.153 4.350 0.001 0.000 0.196 4102 E C 2.143 178.753 176.600 0.016 0.000 0.998 4102 E CA 1.472 57.876 56.400 0.006 0.000 0.806 4102 E CB -0.092 29.628 29.700 0.033 0.000 0.738 4102 E HN 0.404 nan 8.360 nan 0.000 0.459 4103 L N 0.187 121.413 121.223 0.005 0.000 2.156 4103 L HA -0.160 4.181 4.340 0.001 0.000 0.208 4103 L C 2.368 179.248 176.870 0.016 0.000 1.095 4103 L CA 0.901 55.759 54.840 0.031 0.000 0.770 4103 L CB -0.233 41.864 42.059 0.063 0.000 0.914 4103 L HN 0.126 nan 8.230 nan 0.000 0.439 4104 Q N -0.118 119.675 119.800 -0.013 0.000 2.297 4104 Q HA -0.151 4.190 4.340 0.001 0.000 0.204 4104 Q C 2.077 178.084 176.000 0.011 0.000 0.962 4104 Q CA 1.017 56.817 55.803 -0.004 0.000 0.879 4104 Q CB 0.178 28.902 28.738 -0.024 0.000 0.947 4104 Q HN 0.421 nan 8.270 nan 0.000 0.462 4105 K N 0.457 120.864 120.400 0.011 0.000 2.007 4105 K HA -0.054 4.267 4.320 0.001 0.000 0.206 4105 K C 1.957 178.578 176.600 0.035 0.000 1.047 4105 K CA 0.930 57.228 56.287 0.020 0.000 0.937 4105 K CB -0.017 32.493 32.500 0.016 0.000 0.718 4105 K HN 0.136 nan 8.250 nan 0.000 0.438 4106 I N 1.269 121.864 120.570 0.042 0.000 2.248 4106 I HA -0.297 3.874 4.170 0.001 0.000 0.248 4106 I C 2.299 178.457 176.117 0.068 0.000 1.107 4106 I CA 0.797 62.133 61.300 0.059 0.000 1.373 4106 I CB -0.169 37.868 38.000 0.061 0.000 1.055 4106 I HN 0.152 nan 8.210 nan 0.000 0.418 4107 L N 0.400 121.656 121.223 0.055 0.000 2.141 4107 L HA -0.165 4.175 4.340 0.001 0.000 0.209 4107 L C 2.373 179.281 176.870 0.065 0.000 1.094 4107 L CA 1.860 56.736 54.840 0.060 0.000 0.763 4107 L CB -0.618 41.469 42.059 0.046 0.000 0.908 4107 L HN 0.122 nan 8.230 nan 0.000 0.437 4108 E N -0.105 120.126 120.200 0.051 0.000 2.072 4108 E HA -0.127 4.224 4.350 0.001 0.000 0.190 4108 E C 2.280 178.915 176.600 0.058 0.000 0.982 4108 E CA 1.348 57.775 56.400 0.046 0.000 0.803 4108 E CB -0.160 29.558 29.700 0.030 0.000 0.755 4108 E HN 0.578 nan 8.360 nan 0.000 0.453 4109 I N 0.971 121.579 120.570 0.064 0.000 2.118 4109 I HA -0.327 3.844 4.170 0.001 0.000 0.241 4109 I C 2.516 178.710 176.117 0.128 0.000 1.070 4109 I CA 1.083 62.430 61.300 0.078 0.000 1.327 4109 I CB -0.413 37.633 38.000 0.077 0.000 1.034 4109 I HN 0.097 nan 8.210 nan 0.000 0.405 4110 L N 0.348 121.668 121.223 0.162 0.000 2.083 4110 L HA -0.220 4.120 4.340 0.001 0.000 0.209 4110 L C 2.547 179.563 176.870 0.243 0.000 1.083 4110 L CA 1.510 56.509 54.840 0.266 0.000 0.752 4110 L CB -0.534 41.664 42.059 0.230 0.000 0.899 4110 L HN 0.228 nan 8.230 nan 0.000 0.433 4111 K N -0.329 120.159 120.400 0.147 0.000 2.097 4111 K HA -0.140 4.180 4.320 0.001 0.000 0.205 4111 K C 1.679 178.320 176.600 0.067 0.000 1.050 4111 K CA 1.169 57.518 56.287 0.103 0.000 0.938 4111 K CB -0.003 32.540 32.500 0.071 0.000 0.718 4111 K HN 0.247 nan 8.250 nan 0.000 0.442 4112 D N 0.966 121.401 120.400 0.058 0.000 2.097 4112 D HA -0.118 4.522 4.640 0.001 0.000 0.197 4112 D C 1.917 178.216 176.300 -0.001 0.000 0.984 4112 D CA 0.917 54.928 54.000 0.018 0.000 0.826 4112 D CB -0.171 40.635 40.800 0.010 0.000 0.973 4112 D HN 0.087 nan 8.370 nan 0.000 0.460 4113 L N 0.620 121.871 121.223 0.046 0.000 2.042 4113 L HA -0.165 4.176 4.340 0.001 0.000 0.210 4113 L C 2.654 179.480 176.870 -0.073 0.000 1.076 4113 L CA 1.018 55.870 54.840 0.019 0.000 0.749 4113 L CB -0.290 41.928 42.059 0.264 0.000 0.893 4113 L HN 0.003 nan 8.230 nan 0.000 0.432 4114 R N 0.131 120.596 120.500 -0.057 0.000 2.096 4114 R HA -0.191 4.149 4.340 0.001 0.000 0.235 4114 R C 2.129 178.422 176.300 -0.011 0.000 1.127 4114 R CA 1.390 57.427 56.100 -0.105 0.000 0.968 4114 R CB -0.167 30.138 30.300 0.009 0.000 0.861 4114 R HN 0.392 nan 8.270 nan 0.000 0.440 4115 E N 0.331 120.517 120.200 -0.022 0.000 2.051 4115 E HA -0.170 4.181 4.350 0.001 0.000 0.192 4115 E C 1.742 178.303 176.600 -0.065 0.000 0.991 4115 E CA 1.275 57.658 56.400 -0.030 0.000 0.799 4115 E CB -0.083 29.599 29.700 -0.029 0.000 0.748 4115 E HN 0.399 nan 8.360 nan 0.000 0.449 4116 A N 0.471 123.208 122.820 -0.137 0.000 1.917 4116 A HA -0.205 4.115 4.320 0.001 0.000 0.219 4116 A C 1.972 179.398 177.584 -0.263 0.000 1.182 4116 A CA 1.679 53.570 52.037 -0.244 0.000 0.633 4116 A CB -1.349 17.428 19.000 -0.372 0.000 0.819 4116 A HN 0.472 nan 8.150 nan 0.000 0.448 4117 W N 0.247 121.479 121.300 -0.113 0.000 2.388 4117 W HA -0.076 4.583 4.660 -0.003 0.000 0.294 4117 W C 2.369 178.849 176.519 -0.064 0.000 1.212 4117 W CA 0.909 58.205 57.345 -0.082 0.000 1.271 4117 W CB 0.008 29.367 29.460 -0.169 0.000 1.126 4117 W HN 0.403 nan 8.180 nan 0.000 0.535 4118 E N 0.252 120.523 120.200 0.118 0.000 2.152 4118 E HA -0.181 4.170 4.350 0.001 0.000 0.192 4118 E C 1.653 178.245 176.600 -0.014 0.000 0.983 4118 E CA 1.058 57.480 56.400 0.036 0.000 0.818 4118 E CB -0.260 29.444 29.700 0.006 0.000 0.758 4118 E HN 0.264 nan 8.360 nan 0.000 0.467 4119 E N 1.086 121.269 120.200 -0.029 0.000 2.023 4119 E HA -0.153 4.197 4.350 0.001 0.000 0.196 4119 E C 2.230 178.814 176.600 -0.027 0.000 1.003 4119 E CA 0.968 57.340 56.400 -0.047 0.000 0.809 4119 E CB -0.382 29.276 29.700 -0.069 0.000 0.755 4119 E HN -0.003 nan 8.360 nan 0.000 0.449 4120 V N 1.249 121.160 119.914 -0.005 0.000 2.278 4120 V HA -0.337 3.784 4.120 0.001 0.000 0.251 4120 V C 2.459 178.594 176.094 0.067 0.000 1.062 4120 V CA 2.285 64.614 62.300 0.048 0.000 1.038 4120 V CB -0.562 31.339 31.823 0.130 0.000 0.646 4120 V HN 0.290 nan 8.190 nan 0.000 0.447 4121 K N -0.178 120.252 120.400 0.049 0.000 2.057 4121 K HA -0.238 4.083 4.320 0.001 0.000 0.207 4121 K C 2.310 178.762 176.600 -0.247 0.000 1.049 4121 K CA 1.736 57.995 56.287 -0.048 0.000 0.931 4121 K CB -0.127 32.314 32.500 -0.098 0.000 0.714 4121 K HN 0.410 nan 8.250 nan 0.000 0.440 4122 K N 0.790 121.081 120.400 -0.182 0.000 1.991 4122 K HA -0.165 4.156 4.320 0.001 0.000 0.212 4122 K C 2.079 178.665 176.600 -0.023 0.000 1.049 4122 K CA 1.927 58.116 56.287 -0.163 0.000 0.932 4122 K CB -0.005 32.429 32.500 -0.111 0.000 0.717 4122 K HN 0.054 nan 8.250 nan 0.000 0.441 4123 K N 0.178 120.587 120.400 0.016 0.000 2.152 4123 K HA -0.127 4.193 4.320 0.001 0.000 0.206 4123 K C 1.896 178.569 176.600 0.122 0.000 1.048 4123 K CA 1.134 57.460 56.287 0.065 0.000 0.933 4123 K CB 0.004 32.529 32.500 0.041 0.000 0.721 4123 K HN -0.002 nan 8.250 nan 0.000 0.447 4124 V N 0.725 120.740 119.914 0.169 0.000 2.548 4124 V HA -0.187 3.934 4.120 0.001 0.000 0.249 4124 V C 1.722 177.988 176.094 0.287 0.000 1.055 4124 V CA 1.631 64.062 62.300 0.219 0.000 1.065 4124 V CB -0.454 31.509 31.823 0.235 0.000 0.681 4124 V HN 0.284 nan 8.190 nan 0.000 0.462 4125 H N -1.811 117.297 119.070 0.062 0.000 2.317 4125 H HA 0.115 4.672 4.556 0.000 0.000 0.304 4125 H C 1.362 176.782 175.328 0.154 0.000 1.067 4125 H CA 0.826 56.928 56.048 0.090 0.000 1.352 4125 H CB -0.366 29.450 29.762 0.089 0.000 1.398 4125 H HN 0.432 nan 8.280 nan 0.000 0.510 4126 H N 0.000 119.153 119.070 0.138 0.000 2.539 4126 H HA 0.000 4.556 4.556 0.001 0.000 0.296 4126 H CA 0.000 56.089 56.048 0.068 0.000 1.023 4126 H CB 0.000 29.789 29.762 0.045 0.000 1.292 4126 H HN 0.000 nan 8.280 nan 0.000 0.496