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 1jye_1_A DATA FIRST_RESID 62 DATA SEQUENCE LLIGVATSSL ALHAPSQIVA AILSRADQLG ASVVVSMVER SGVEACKTAV DATA SEQUENCE HNLLAQRVSG LIINYPLDDQ DAIAVEAACT NVPALFLDVS DQTPINSIIF DATA SEQUENCE SHEDGTRLGV EHLVALGHQQ IALLAGPLSS VSARLRLAGW HKYLTRNQIQ DATA SEQUENCE PIAEREGDWS AMSGFQQTMQ MLNEGIVPTA MLVANDQMAL GAMRAITESG DATA SEQUENCE LRVGADISVV GYDDTEDSSC YIPPLTTIKQ DFRLLGQTSV DRLLQLSQGQ DATA SEQUENCE AVKGNQLLPV SLVKRKTTLA P 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 L HA 0.000 nan 4.340 nan 0.000 0.249 62 L C 0.000 176.861 176.870 -0.015 0.000 1.165 62 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 62 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 63 L N 6.039 127.252 121.223 -0.017 0.000 2.470 63 L HA 0.838 5.178 4.340 -0.000 0.000 0.268 63 L C -1.172 175.683 176.870 -0.024 0.000 0.964 63 L CA -0.240 54.588 54.840 -0.020 0.000 0.839 63 L CB 1.778 43.825 42.059 -0.020 0.000 1.276 63 L HN 0.618 nan 8.230 nan 0.000 0.403 64 I N 0.645 121.200 120.570 -0.026 0.000 2.846 64 I HA 1.005 5.175 4.170 -0.000 0.000 0.307 64 I C -0.102 175.993 176.117 -0.037 0.000 1.053 64 I CA -0.801 60.479 61.300 -0.032 0.000 1.050 64 I CB 2.271 40.252 38.000 -0.032 0.000 1.239 64 I HN 0.677 nan 8.210 nan 0.000 0.439 65 G N 2.526 111.298 108.800 -0.046 0.000 2.448 65 G HA2 0.638 4.598 3.960 -0.000 0.000 0.324 65 G HA3 0.638 4.598 3.960 -0.000 0.000 0.324 65 G C -1.356 173.508 174.900 -0.060 0.000 1.203 65 G CA -0.660 44.410 45.100 -0.050 0.000 0.954 65 G HN 0.497 nan 8.290 nan 0.000 0.480 66 V N 0.923 120.805 119.914 -0.054 0.000 2.483 66 V HA 0.682 4.802 4.120 -0.000 0.000 0.297 66 V C 0.212 176.273 176.094 -0.055 0.000 1.027 66 V CA -0.867 61.399 62.300 -0.057 0.000 0.855 66 V CB 1.441 33.238 31.823 -0.042 0.000 0.995 66 V HN 1.103 nan 8.190 nan 0.000 0.424 67 A N 3.330 126.109 122.820 -0.068 0.000 2.249 67 A HA 0.796 5.115 4.320 -0.000 0.000 0.314 67 A C -0.026 177.545 177.584 -0.022 0.000 1.290 67 A CA -0.313 51.684 52.037 -0.067 0.000 0.893 67 A CB 1.121 20.060 19.000 -0.101 0.000 1.165 67 A HN 0.768 nan 8.150 nan 0.000 0.530 68 T N 1.363 115.918 114.554 0.001 0.000 2.906 68 T HA 0.571 4.921 4.350 -0.000 0.000 0.295 68 T C 0.319 175.099 174.700 0.133 0.000 1.061 68 T CA -0.293 61.844 62.100 0.063 0.000 1.000 68 T CB 1.096 69.975 68.868 0.017 0.000 1.103 68 T HN 0.601 nan 8.240 nan 0.000 0.486 69 S N 1.653 117.472 115.700 0.198 0.000 2.596 69 S HA 0.287 4.757 4.470 -0.000 0.000 0.260 69 S C 0.358 175.014 174.600 0.094 0.000 1.336 69 S CA -0.402 57.929 58.200 0.218 0.000 0.993 69 S CB 0.776 64.037 63.200 0.101 0.000 0.923 69 S HN 0.847 nan 8.310 nan 0.000 0.567 70 S N 0.447 116.200 115.700 0.088 0.000 2.593 70 S HA 0.004 4.474 4.470 -0.000 0.000 0.300 70 S C 1.002 175.605 174.600 0.004 0.000 1.267 70 S CA -0.358 57.870 58.200 0.046 0.000 1.065 70 S CB -0.374 62.859 63.200 0.056 0.000 0.807 70 S HN 0.550 nan 8.310 nan 0.000 0.499 71 L N 4.439 125.658 121.223 -0.007 0.000 2.610 71 L HA 0.048 4.388 4.340 -0.000 0.000 0.232 71 L C 2.396 179.249 176.870 -0.030 0.000 1.149 71 L CA 0.641 55.460 54.840 -0.035 0.000 0.872 71 L CB -0.730 41.309 42.059 -0.032 0.000 0.992 71 L HN 0.844 nan 8.230 nan 0.000 0.447 72 A N 0.015 122.832 122.820 -0.005 0.000 2.119 72 A HA 0.084 4.404 4.320 -0.000 0.000 0.217 72 A C 1.131 178.721 177.584 0.010 0.000 1.153 72 A CA 0.346 52.389 52.037 0.009 0.000 0.692 72 A CB -0.184 18.831 19.000 0.026 0.000 0.799 72 A HN 0.286 nan 8.150 nan 0.000 0.458 73 L N -0.705 120.511 121.223 -0.012 0.000 2.350 73 L HA 0.173 4.513 4.340 -0.000 0.000 0.275 73 L C 1.846 178.671 176.870 -0.074 0.000 1.099 73 L CA -0.556 54.265 54.840 -0.031 0.000 0.808 73 L CB 0.536 42.549 42.059 -0.076 0.000 1.149 73 L HN 0.458 nan 8.230 nan 0.000 0.442 74 H N 3.134 122.119 119.070 -0.142 0.000 2.267 74 H HA -0.191 4.365 4.556 -0.000 0.000 0.297 74 H C 1.787 176.915 175.328 -0.332 0.000 1.080 74 H CA 2.145 58.092 56.048 -0.169 0.000 1.278 74 H CB 0.447 30.146 29.762 -0.105 0.000 1.365 74 H HN 0.838 nan 8.280 nan 0.000 0.489 75 A N 1.530 124.101 122.820 -0.416 0.000 1.873 75 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 75 A C -0.039 177.108 177.584 -0.728 0.000 1.193 75 A CA 1.900 53.373 52.037 -0.940 0.000 0.629 75 A CB -1.542 16.985 19.000 -0.789 0.000 0.826 75 A HN 0.443 nan 8.150 nan 0.000 0.447 76 P HA -0.167 nan 4.420 nan 0.000 0.215 76 P C 1.967 179.130 177.300 -0.229 0.000 1.153 76 P CA 2.166 65.116 63.100 -0.250 0.000 0.853 76 P CB -0.223 31.387 31.700 -0.151 0.000 0.788 77 S N -1.134 114.415 115.700 -0.251 0.000 2.382 77 S HA -0.195 4.275 4.470 -0.000 0.000 0.228 77 S C 1.965 176.429 174.600 -0.227 0.000 1.027 77 S CA 0.897 58.975 58.200 -0.202 0.000 0.991 77 S CB -1.169 61.923 63.200 -0.180 0.000 0.823 77 S HN 0.080 nan 8.310 nan 0.000 0.469 78 Q N 1.245 120.826 119.800 -0.364 0.000 2.079 78 Q HA 0.147 4.487 4.340 -0.000 0.000 0.200 78 Q C 2.366 178.308 176.000 -0.098 0.000 0.974 78 Q CA 1.153 56.804 55.803 -0.253 0.000 0.840 78 Q CB -0.573 27.964 28.738 -0.335 0.000 0.898 78 Q HN 0.636 nan 8.270 nan 0.000 0.430 79 I N 0.059 120.552 120.570 -0.128 0.000 2.179 79 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 79 I C 2.285 178.391 176.117 -0.018 0.000 1.088 79 I CA 0.847 62.145 61.300 -0.003 0.000 1.357 79 I CB -0.353 37.645 38.000 -0.003 0.000 1.051 79 I HN -0.043 nan 8.210 nan 0.000 0.409 80 V N 1.122 121.004 119.914 -0.054 0.000 2.490 80 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 80 V C 2.714 178.789 176.094 -0.032 0.000 1.061 80 V CA 1.821 64.097 62.300 -0.040 0.000 1.064 80 V CB -0.997 30.798 31.823 -0.047 0.000 0.670 80 V HN 0.485 nan 8.190 nan 0.000 0.461 81 A N 0.198 122.994 122.820 -0.040 0.000 1.902 81 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 81 A C 2.435 180.014 177.584 -0.009 0.000 1.181 81 A CA 2.148 54.168 52.037 -0.027 0.000 0.623 81 A CB -0.770 18.208 19.000 -0.036 0.000 0.818 81 A HN 0.569 nan 8.150 nan 0.000 0.443 82 A N -0.267 122.556 122.820 0.004 0.000 1.930 82 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 82 A C 2.118 179.708 177.584 0.010 0.000 1.175 82 A CA 1.411 53.459 52.037 0.019 0.000 0.627 82 A CB -0.565 18.464 19.000 0.047 0.000 0.815 82 A HN 0.503 nan 8.150 nan 0.000 0.443 83 I N -0.291 120.281 120.570 0.003 0.000 2.179 83 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 83 I C 2.346 178.458 176.117 -0.008 0.000 1.088 83 I CA 1.225 62.522 61.300 -0.005 0.000 1.357 83 I CB -0.342 37.651 38.000 -0.012 0.000 1.051 83 I HN 0.297 nan 8.210 nan 0.000 0.409 84 L N -0.326 120.891 121.223 -0.011 0.000 2.083 84 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 84 L C 2.734 179.600 176.870 -0.007 0.000 1.083 84 L CA 1.300 56.134 54.840 -0.011 0.000 0.752 84 L CB -0.628 41.422 42.059 -0.014 0.000 0.899 84 L HN 0.254 nan 8.230 nan 0.000 0.433 85 S N -0.007 115.690 115.700 -0.004 0.000 2.356 85 S HA -0.224 4.246 4.470 -0.000 0.000 0.223 85 S C 2.191 176.790 174.600 -0.001 0.000 1.032 85 S CA 1.419 59.618 58.200 -0.001 0.000 1.005 85 S CB -0.083 63.118 63.200 0.003 0.000 0.867 85 S HN 0.257 nan 8.310 nan 0.000 0.449 86 R N 1.402 121.902 120.500 0.000 0.000 2.092 86 R HA 0.212 4.551 4.340 -0.000 0.000 0.231 86 R C 2.233 178.530 176.300 -0.004 0.000 1.119 86 R CA 1.675 57.775 56.100 -0.001 0.000 0.970 86 R CB -1.225 29.076 30.300 0.001 0.000 0.864 86 R HN 0.419 nan 8.270 nan 0.000 0.440 87 A N 0.434 123.250 122.820 -0.006 0.000 1.877 87 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 87 A C 1.984 179.564 177.584 -0.008 0.000 1.186 87 A CA 1.956 53.987 52.037 -0.009 0.000 0.620 87 A CB -0.925 18.067 19.000 -0.012 0.000 0.822 87 A HN 0.475 nan 8.150 nan 0.000 0.443 88 D N -0.570 119.826 120.400 -0.007 0.000 2.123 88 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 88 D C 2.114 178.411 176.300 -0.005 0.000 0.992 88 D CA 1.783 55.780 54.000 -0.006 0.000 0.833 88 D CB -0.306 40.491 40.800 -0.005 0.000 0.954 88 D HN 0.606 nan 8.370 nan 0.000 0.455 89 Q N -0.697 119.101 119.800 -0.004 0.000 2.135 89 Q HA -0.064 4.276 4.340 -0.000 0.000 0.204 89 Q C 1.940 177.938 176.000 -0.004 0.000 0.981 89 Q CA 0.842 56.643 55.803 -0.003 0.000 0.856 89 Q CB -0.011 28.726 28.738 -0.002 0.000 0.902 89 Q HN 0.383 nan 8.270 nan 0.000 0.425 90 L N -0.810 120.410 121.223 -0.005 0.000 2.611 90 L HA 0.232 4.572 4.340 -0.000 0.000 0.229 90 L C 0.827 177.694 176.870 -0.006 0.000 1.137 90 L CA 0.141 54.978 54.840 -0.005 0.000 0.901 90 L CB 0.065 42.121 42.059 -0.006 0.000 1.098 90 L HN 0.347 nan 8.230 nan 0.000 0.456 91 G N 0.886 109.682 108.800 -0.006 0.000 2.198 91 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.257 91 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.257 91 G C 0.132 175.027 174.900 -0.008 0.000 1.042 91 G CA 0.187 45.283 45.100 -0.007 0.000 0.791 91 G HN 0.507 nan 8.290 nan 0.000 0.502 92 A N -0.313 122.502 122.820 -0.009 0.000 2.331 92 A HA 0.884 5.204 4.320 -0.000 0.000 0.320 92 A C 0.429 178.005 177.584 -0.012 0.000 1.138 92 A CA 0.328 52.358 52.037 -0.012 0.000 0.790 92 A CB 1.380 20.372 19.000 -0.013 0.000 1.206 92 A HN 0.867 nan 8.150 nan 0.000 0.470 93 S N 0.081 115.772 115.700 -0.013 0.000 2.632 93 S HA 0.593 5.063 4.470 -0.000 0.000 0.271 93 S C -0.236 174.354 174.600 -0.017 0.000 1.260 93 S CA -0.388 57.804 58.200 -0.014 0.000 1.010 93 S CB 1.223 64.415 63.200 -0.013 0.000 0.965 93 S HN 0.660 nan 8.310 nan 0.000 0.534 94 V N 2.492 122.396 119.914 -0.018 0.000 2.577 94 V HA 0.386 4.506 4.120 -0.000 0.000 0.303 94 V C -0.570 175.511 176.094 -0.022 0.000 1.042 94 V CA -0.766 61.522 62.300 -0.021 0.000 0.872 94 V CB 1.752 33.562 31.823 -0.021 0.000 0.998 94 V HN 0.638 nan 8.190 nan 0.000 0.423 95 V N 5.436 125.335 119.914 -0.025 0.000 2.407 95 V HA 0.475 4.595 4.120 -0.000 0.000 0.278 95 V C -0.081 175.997 176.094 -0.027 0.000 1.037 95 V CA -0.432 61.853 62.300 -0.024 0.000 0.900 95 V CB 1.699 33.506 31.823 -0.026 0.000 0.983 95 V HN 0.630 nan 8.190 nan 0.000 0.459 96 V N 3.956 123.856 119.914 -0.024 0.000 2.448 96 V HA 0.539 4.659 4.120 -0.000 0.000 0.295 96 V C 0.051 176.130 176.094 -0.025 0.000 1.025 96 V CA -0.276 62.008 62.300 -0.026 0.000 0.859 96 V CB 1.867 33.677 31.823 -0.023 0.000 0.988 96 V HN 0.846 nan 8.190 nan 0.000 0.431 97 S N 5.661 121.342 115.700 -0.031 0.000 2.552 97 S HA 0.653 5.123 4.470 -0.000 0.000 0.314 97 S C -0.656 173.923 174.600 -0.035 0.000 1.099 97 S CA -0.606 57.575 58.200 -0.032 0.000 1.070 97 S CB 0.997 64.173 63.200 -0.039 0.000 0.998 97 S HN 0.738 nan 8.310 nan 0.000 0.474 98 M N 5.759 125.344 119.600 -0.026 0.000 2.108 98 M HA 0.407 4.887 4.480 -0.000 0.000 0.354 98 M C -0.835 175.445 176.300 -0.033 0.000 1.229 98 M CA -0.617 54.675 55.300 -0.014 0.000 1.081 98 M CB 0.898 33.498 32.600 0.001 0.000 1.606 98 M HN 0.449 nan 8.290 nan 0.000 0.467 99 V N 5.539 125.417 119.914 -0.060 0.000 2.599 99 V HA -0.052 4.068 4.120 -0.000 0.000 0.300 99 V C 1.070 177.141 176.094 -0.038 0.000 1.034 99 V CA 0.335 62.549 62.300 -0.144 0.000 1.115 99 V CB 0.445 31.984 31.823 -0.475 0.000 0.934 99 V HN 0.885 nan 8.190 nan 0.000 0.485 100 E N 4.051 124.223 120.200 -0.047 0.000 2.501 100 E HA -0.096 4.254 4.350 -0.000 0.000 0.203 100 E C 0.257 176.889 176.600 0.053 0.000 1.072 100 E CA 0.213 56.615 56.400 0.003 0.000 0.885 100 E CB -0.098 29.595 29.700 -0.011 0.000 0.813 100 E HN 0.585 nan 8.360 nan 0.000 0.556 101 R N -1.212 119.351 120.500 0.106 0.000 1.375 101 R HA -0.146 4.194 4.340 -0.000 0.000 0.445 101 R C -0.678 175.745 176.300 0.205 0.000 1.333 101 R CA 0.332 56.572 56.100 0.233 0.000 1.298 101 R CB -1.101 29.297 30.300 0.163 0.000 3.461 101 R HN 0.197 nan 8.270 nan 0.000 0.516 102 S N -0.428 115.433 115.700 0.269 0.000 3.312 102 S HA 0.129 4.599 4.470 -0.000 0.000 0.667 102 S C 0.279 174.981 174.600 0.169 0.000 0.777 102 S CA 1.214 59.522 58.200 0.181 0.000 1.365 102 S CB -0.613 62.647 63.200 0.100 0.000 1.146 102 S HN 1.738 nan 8.310 nan 0.000 0.726 103 G N 0.644 109.563 108.800 0.199 0.000 2.742 103 G HA2 0.144 4.104 3.960 -0.000 0.000 0.686 103 G HA3 0.144 4.104 3.960 -0.000 0.000 0.686 103 G C 0.237 175.232 174.900 0.158 0.000 1.220 103 G CA -0.060 45.125 45.100 0.142 0.000 0.783 103 G HN 1.594 nan 8.290 nan 0.000 0.646 104 V N 1.098 121.085 119.914 0.122 0.000 2.667 104 V HA -0.004 4.116 4.120 -0.000 0.000 0.252 104 V C 2.352 178.474 176.094 0.046 0.000 1.065 104 V CA 2.747 65.111 62.300 0.108 0.000 1.083 104 V CB -0.141 31.736 31.823 0.091 0.000 0.692 104 V HN 0.744 nan 8.190 nan 0.000 0.468 105 E N 0.814 121.032 120.200 0.030 0.000 2.106 105 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 105 E C 2.307 178.892 176.600 -0.026 0.000 0.984 105 E CA 1.474 57.876 56.400 0.004 0.000 0.806 105 E CB -0.664 29.038 29.700 0.004 0.000 0.750 105 E HN 0.688 nan 8.360 nan 0.000 0.458 106 A N 0.698 123.495 122.820 -0.038 0.000 1.933 106 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 106 A C 2.546 180.029 177.584 -0.168 0.000 1.175 106 A CA 1.449 53.433 52.037 -0.088 0.000 0.628 106 A CB -1.001 17.952 19.000 -0.079 0.000 0.814 106 A HN 0.403 nan 8.150 nan 0.000 0.444 107 C N -0.415 118.752 119.300 -0.221 0.000 2.457 107 C HA 0.005 4.465 4.460 -0.000 0.000 0.278 107 C C 2.666 177.593 174.990 -0.105 0.000 1.309 107 C CA 1.306 60.160 59.018 -0.274 0.000 1.735 107 C CB -1.126 26.462 27.740 -0.253 0.000 1.992 107 C HN 0.623 nan 8.230 nan 0.000 0.493 108 K N -0.184 120.192 120.400 -0.039 0.000 2.097 108 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 108 K C 1.983 178.591 176.600 0.013 0.000 1.049 108 K CA 1.981 58.272 56.287 0.007 0.000 0.933 108 K CB -0.382 32.131 32.500 0.022 0.000 0.717 108 K HN 0.497 nan 8.250 nan 0.000 0.442 109 T N 1.020 115.560 114.554 -0.023 0.000 2.746 109 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 109 T C 1.981 176.684 174.700 0.006 0.000 1.039 109 T CA 1.354 63.440 62.100 -0.023 0.000 1.142 109 T CB -0.236 68.597 68.868 -0.059 0.000 0.866 109 T HN 0.331 nan 8.240 nan 0.000 0.444 110 A N 0.991 123.786 122.820 -0.041 0.000 1.877 110 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 110 A C 2.584 180.157 177.584 -0.018 0.000 1.186 110 A CA 1.456 53.465 52.037 -0.047 0.000 0.620 110 A CB -1.077 17.858 19.000 -0.109 0.000 0.822 110 A HN 0.351 nan 8.150 nan 0.000 0.443 111 V N -0.008 119.895 119.914 -0.018 0.000 2.343 111 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 111 V C 2.567 178.672 176.094 0.018 0.000 1.051 111 V CA 2.219 64.510 62.300 -0.014 0.000 1.036 111 V CB -1.005 30.811 31.823 -0.011 0.000 0.654 111 V HN 0.809 nan 8.190 nan 0.000 0.451 112 H N 1.003 120.051 119.070 -0.035 0.000 2.319 112 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 112 H C 2.213 177.525 175.328 -0.027 0.000 1.092 112 H CA 2.142 58.175 56.048 -0.026 0.000 1.302 112 H CB -0.136 29.613 29.762 -0.022 0.000 1.373 112 H HN 0.402 nan 8.280 nan 0.000 0.497 113 N N 0.802 119.613 118.700 0.185 0.000 2.166 113 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 113 N C 2.438 177.949 175.510 0.002 0.000 1.019 113 N CA 0.785 53.900 53.050 0.108 0.000 0.856 113 N CB -0.369 38.162 38.487 0.073 0.000 0.993 113 N HN 0.383 nan 8.380 nan 0.000 0.426 114 L N 0.586 121.797 121.223 -0.019 0.000 2.056 114 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 114 L C 2.196 179.029 176.870 -0.062 0.000 1.078 114 L CA 0.681 55.497 54.840 -0.041 0.000 0.749 114 L CB -0.375 41.656 42.059 -0.046 0.000 0.901 114 L HN 0.097 nan 8.230 nan 0.000 0.433 115 L N -0.393 120.775 121.223 -0.092 0.000 2.141 115 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 115 L C 2.728 179.522 176.870 -0.126 0.000 1.094 115 L CA 0.887 55.658 54.840 -0.114 0.000 0.763 115 L CB -0.630 41.339 42.059 -0.150 0.000 0.908 115 L HN 0.239 nan 8.230 nan 0.000 0.437 116 A N -1.066 121.666 122.820 -0.146 0.000 2.121 116 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 116 A C 1.970 179.519 177.584 -0.059 0.000 1.154 116 A CA 0.934 52.904 52.037 -0.112 0.000 0.679 116 A CB -0.142 18.808 19.000 -0.084 0.000 0.795 116 A HN 0.350 nan 8.150 nan 0.000 0.458 117 Q N -0.629 119.141 119.800 -0.050 0.000 2.320 117 Q HA 0.120 4.460 4.340 -0.000 0.000 0.201 117 Q C -0.276 175.703 176.000 -0.036 0.000 0.910 117 Q CA 0.039 55.821 55.803 -0.035 0.000 0.946 117 Q CB 0.017 28.738 28.738 -0.028 0.000 1.062 117 Q HN 0.689 nan 8.270 nan 0.000 0.503 118 R N -0.358 120.116 120.500 -0.044 0.000 3.531 118 R HA -0.128 4.212 4.340 -0.000 0.000 0.280 118 R C 0.206 176.485 176.300 -0.036 0.000 1.130 118 R CA 0.587 56.664 56.100 -0.040 0.000 0.757 118 R CB -2.743 27.538 30.300 -0.031 0.000 1.218 118 R HN 0.178 nan 8.270 nan 0.000 0.454 119 V N -1.272 118.618 119.914 -0.041 0.000 2.811 119 V HA 0.310 4.430 4.120 -0.000 0.000 0.302 119 V C 1.425 177.498 176.094 -0.036 0.000 1.063 119 V CA 0.462 62.740 62.300 -0.037 0.000 1.088 119 V CB 1.961 33.759 31.823 -0.043 0.000 0.982 119 V HN 0.343 nan 8.190 nan 0.000 0.485 120 S N 1.139 116.821 115.700 -0.031 0.000 2.557 120 S HA 0.579 5.049 4.470 -0.000 0.000 0.223 120 S C 0.618 175.201 174.600 -0.028 0.000 0.969 120 S CA 0.172 58.356 58.200 -0.027 0.000 0.927 120 S CB -0.141 63.047 63.200 -0.021 0.000 0.806 120 S HN 1.852 nan 8.310 nan 0.000 0.489 121 G N 0.624 109.403 108.800 -0.035 0.000 2.702 121 G HA2 0.568 4.528 3.960 -0.000 0.000 0.296 121 G HA3 0.568 4.528 3.960 -0.000 0.000 0.296 121 G C -1.871 172.996 174.900 -0.055 0.000 1.463 121 G CA -0.853 44.223 45.100 -0.039 0.000 0.890 121 G HN 0.264 nan 8.290 nan 0.000 0.534 122 L N 1.393 122.572 121.223 -0.075 0.000 2.385 122 L HA 0.612 4.952 4.340 -0.000 0.000 0.273 122 L C -0.477 176.305 176.870 -0.148 0.000 0.990 122 L CA -0.820 53.955 54.840 -0.109 0.000 0.821 122 L CB 2.447 44.428 42.059 -0.130 0.000 1.279 122 L HN 0.358 nan 8.230 nan 0.000 0.412 123 I N 4.339 124.825 120.570 -0.140 0.000 2.355 123 I HA 0.328 4.498 4.170 -0.000 0.000 0.288 123 I C -0.540 175.465 176.117 -0.185 0.000 0.999 123 I CA -0.582 60.629 61.300 -0.150 0.000 1.163 123 I CB 1.851 39.801 38.000 -0.083 0.000 1.316 123 I HN 0.351 nan 8.210 nan 0.000 0.454 124 I N 5.518 125.908 120.570 -0.300 0.000 2.310 124 I HA 0.148 4.318 4.170 -0.000 0.000 0.287 124 I C 0.226 176.309 176.117 -0.057 0.000 1.073 124 I CA -0.137 61.005 61.300 -0.263 0.000 1.216 124 I CB 0.241 37.859 38.000 -0.637 0.000 1.415 124 I HN 0.542 nan 8.210 nan 0.000 0.480 125 N N 6.289 124.998 118.700 0.017 0.000 3.271 125 N HA 0.125 4.865 4.740 -0.000 0.000 0.303 125 N C -1.295 174.309 175.510 0.157 0.000 1.415 125 N CA -0.160 52.928 53.050 0.065 0.000 1.159 125 N CB 0.041 38.542 38.487 0.024 0.000 1.432 125 N HN 0.430 nan 8.380 nan 0.000 0.521 126 Y N 0.799 121.121 120.300 0.036 0.000 2.470 126 Y HA 0.479 5.028 4.550 -0.000 0.000 0.341 126 Y C -2.653 173.305 175.900 0.097 0.000 1.021 126 Y CA -2.206 55.927 58.100 0.056 0.000 1.025 126 Y CB 2.065 40.553 38.460 0.047 0.000 1.266 126 Y HN 0.186 nan 8.280 nan 0.000 0.448 127 P HA 0.206 nan 4.420 nan 0.000 0.271 127 P C -1.268 175.963 177.300 -0.114 0.000 1.233 127 P CA 0.548 63.525 63.100 -0.205 0.000 0.764 127 P CB 0.934 32.498 31.700 -0.227 0.000 0.825 128 L N 3.360 124.608 121.223 0.042 0.000 2.431 128 L HA 0.336 4.676 4.340 -0.000 0.000 0.266 128 L C 0.604 177.487 176.870 0.022 0.000 0.978 128 L CA -1.005 53.887 54.840 0.087 0.000 0.822 128 L CB 2.084 44.257 42.059 0.190 0.000 1.310 128 L HN 0.339 nan 8.230 nan 0.000 0.409 129 D N -0.014 120.391 120.400 0.010 0.000 2.414 129 D HA -0.012 4.628 4.640 -0.000 0.000 0.251 129 D C 0.618 176.896 176.300 -0.037 0.000 1.252 129 D CA -0.285 53.704 54.000 -0.018 0.000 0.999 129 D CB 0.689 41.480 40.800 -0.015 0.000 1.093 129 D HN 0.659 nan 8.370 nan 0.000 0.515 130 D N -1.013 119.359 120.400 -0.047 0.000 2.137 130 D HA -0.269 4.371 4.640 -0.000 0.000 0.189 130 D C 1.806 178.069 176.300 -0.062 0.000 0.998 130 D CA 1.973 55.934 54.000 -0.064 0.000 0.839 130 D CB 0.124 40.895 40.800 -0.049 0.000 0.962 130 D HN 0.284 nan 8.370 nan 0.000 0.446 131 Q N 0.290 120.069 119.800 -0.036 0.000 2.084 131 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 131 Q C 1.685 177.677 176.000 -0.013 0.000 0.978 131 Q CA 1.367 57.156 55.803 -0.024 0.000 0.844 131 Q CB -0.259 28.473 28.738 -0.011 0.000 0.898 131 Q HN 0.430 nan 8.270 nan 0.000 0.426 132 D N -0.499 119.902 120.400 0.002 0.000 2.144 132 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 132 D C 1.591 177.915 176.300 0.039 0.000 0.978 132 D CA 1.277 55.299 54.000 0.037 0.000 0.833 132 D CB -0.182 40.659 40.800 0.069 0.000 0.961 132 D HN 0.274 nan 8.370 nan 0.000 0.470 133 A N 0.739 123.538 122.820 -0.034 0.000 1.898 133 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 133 A C 2.346 179.806 177.584 -0.207 0.000 1.181 133 A CA 0.754 52.687 52.037 -0.174 0.000 0.620 133 A CB -0.656 18.094 19.000 -0.416 0.000 0.819 133 A HN 0.177 nan 8.150 nan 0.000 0.442 134 I N -0.272 120.212 120.570 -0.143 0.000 2.286 134 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 134 I C 2.942 179.057 176.117 -0.003 0.000 1.115 134 I CA 0.993 62.241 61.300 -0.086 0.000 1.392 134 I CB -0.290 37.673 38.000 -0.062 0.000 1.065 134 I HN 0.369 nan 8.210 nan 0.000 0.418 135 A N 0.342 123.173 122.820 0.018 0.000 1.902 135 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 135 A C 2.414 180.051 177.584 0.088 0.000 1.181 135 A CA 1.581 53.646 52.037 0.047 0.000 0.623 135 A CB -0.879 18.147 19.000 0.043 0.000 0.818 135 A HN 0.234 nan 8.150 nan 0.000 0.443 136 V N 0.099 120.097 119.914 0.140 0.000 2.358 136 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 136 V C 2.513 178.757 176.094 0.250 0.000 1.047 136 V CA 2.222 64.647 62.300 0.208 0.000 1.035 136 V CB -0.679 31.345 31.823 0.336 0.000 0.658 136 V HN 0.773 nan 8.190 nan 0.000 0.452 137 E N 0.391 120.786 120.200 0.324 0.000 2.077 137 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 137 E C 2.221 178.907 176.600 0.144 0.000 0.989 137 E CA 1.391 57.971 56.400 0.301 0.000 0.800 137 E CB -0.189 29.646 29.700 0.225 0.000 0.746 137 E HN 0.570 nan 8.360 nan 0.000 0.452 138 A N 1.016 123.895 122.820 0.098 0.000 1.972 138 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 138 A C 2.295 179.914 177.584 0.058 0.000 1.169 138 A CA 1.568 53.643 52.037 0.062 0.000 0.635 138 A CB -0.529 18.498 19.000 0.045 0.000 0.810 138 A HN 0.387 nan 8.150 nan 0.000 0.446 139 A N -1.520 121.341 122.820 0.069 0.000 2.168 139 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 139 A C 1.832 179.441 177.584 0.041 0.000 1.152 139 A CA 1.148 53.219 52.037 0.058 0.000 0.716 139 A CB -1.004 18.036 19.000 0.066 0.000 0.794 139 A HN 0.576 nan 8.150 nan 0.000 0.465 140 C N 0.372 119.698 119.300 0.044 0.000 2.539 140 C HA 0.128 4.588 4.460 -0.000 0.000 0.271 140 C C 1.414 176.406 174.990 0.004 0.000 1.412 140 C CA 0.838 59.866 59.018 0.016 0.000 1.729 140 C CB -1.992 25.761 27.740 0.021 0.000 1.739 140 C HN 0.957 nan 8.230 nan 0.000 0.570 141 T N 0.162 114.723 114.554 0.012 0.000 3.506 141 T HA -0.303 4.047 4.350 -0.000 0.000 0.407 141 T C 0.233 174.934 174.700 0.002 0.000 0.766 141 T CA 1.026 63.127 62.100 0.003 0.000 2.070 141 T CB -2.612 66.248 68.868 -0.013 0.000 1.712 141 T HN 0.818 nan 8.240 nan 0.000 0.692 142 N N -2.629 116.078 118.700 0.012 0.000 2.895 142 N HA -0.211 4.529 4.740 -0.000 0.000 0.237 142 N C 0.156 175.669 175.510 0.006 0.000 0.934 142 N CA 0.913 53.970 53.050 0.011 0.000 0.984 142 N CB -1.173 37.317 38.487 0.006 0.000 1.089 142 N HN 0.689 nan 8.380 nan 0.000 0.604 143 V N 2.867 122.780 119.914 -0.001 0.000 2.572 143 V HA 0.153 4.273 4.120 -0.000 0.000 0.291 143 V C -1.446 174.646 176.094 -0.004 0.000 1.039 143 V CA -0.790 61.504 62.300 -0.010 0.000 1.055 143 V CB 0.652 32.461 31.823 -0.024 0.000 0.969 143 V HN 0.040 nan 8.190 nan 0.000 0.482 144 P HA 0.182 nan 4.420 nan 0.000 0.262 144 P C -0.742 176.550 177.300 -0.014 0.000 1.182 144 P CA 0.126 63.228 63.100 0.003 0.000 0.761 144 P CB 0.746 32.445 31.700 -0.001 0.000 0.795 145 A N 3.825 126.648 122.820 0.005 0.000 2.374 145 A HA 0.613 4.933 4.320 -0.000 0.000 0.305 145 A C -1.352 176.217 177.584 -0.024 0.000 1.053 145 A CA -0.701 51.297 52.037 -0.065 0.000 0.726 145 A CB 1.162 20.118 19.000 -0.072 0.000 1.229 145 A HN 0.509 nan 8.150 nan 0.000 0.431 146 L N 2.472 123.615 121.223 -0.134 0.000 2.356 146 L HA 0.812 5.152 4.340 -0.000 0.000 0.277 146 L C -1.694 175.099 176.870 -0.129 0.000 0.996 146 L CA -0.387 54.443 54.840 -0.018 0.000 0.822 146 L CB 0.884 42.934 42.059 -0.014 0.000 1.256 146 L HN 0.547 nan 8.230 nan 0.000 0.413 147 F N 5.295 125.251 119.950 0.010 0.000 2.421 147 F HA 0.435 4.962 4.527 -0.000 0.000 0.337 147 F C 0.798 176.604 175.800 0.009 0.000 1.105 147 F CA -0.514 57.498 58.000 0.020 0.000 1.049 147 F CB 1.285 40.301 39.000 0.028 0.000 1.139 147 F HN 0.352 nan 8.300 nan 0.000 0.479 148 L N 1.182 122.499 121.223 0.157 0.000 2.766 148 L HA 0.268 4.608 4.340 -0.000 0.000 0.242 148 L C -0.136 176.797 176.870 0.103 0.000 1.136 148 L CA 0.317 55.210 54.840 0.088 0.000 0.933 148 L CB 0.264 42.349 42.059 0.042 0.000 1.241 148 L HN 0.498 nan 8.230 nan 0.000 0.522 149 D N 1.360 121.846 120.400 0.143 0.000 2.621 149 D HA 0.386 5.026 4.640 -0.000 0.000 0.274 149 D C -0.715 175.648 176.300 0.104 0.000 1.215 149 D CA 0.146 54.211 54.000 0.109 0.000 0.810 149 D CB 0.877 41.721 40.800 0.073 0.000 1.248 149 D HN -0.040 nan 8.370 nan 0.000 0.517 150 V N -1.274 118.691 119.914 0.085 0.000 3.181 150 V HA 0.713 4.833 4.120 -0.000 0.000 0.307 150 V C -0.013 176.091 176.094 0.016 0.000 1.310 150 V CA -0.979 61.342 62.300 0.035 0.000 1.067 150 V CB 1.332 33.156 31.823 0.002 0.000 1.081 150 V HN 0.126 nan 8.190 nan 0.000 0.453 151 S N 0.446 116.135 115.700 -0.018 0.000 2.601 151 S HA 0.238 4.708 4.470 -0.000 0.000 0.271 151 S C 0.737 175.355 174.600 0.030 0.000 1.305 151 S CA 0.244 58.437 58.200 -0.012 0.000 1.022 151 S CB 0.808 63.984 63.200 -0.039 0.000 0.940 151 S HN 1.068 nan 8.310 nan 0.000 0.525 152 D N 2.471 122.929 120.400 0.097 0.000 2.363 152 D HA -0.049 4.591 4.640 -0.000 0.000 0.226 152 D C 0.879 177.205 176.300 0.044 0.000 1.020 152 D CA 0.332 54.380 54.000 0.079 0.000 0.892 152 D CB 0.059 40.925 40.800 0.112 0.000 0.900 152 D HN 0.472 nan 8.370 nan 0.000 0.531 153 Q N 0.407 120.227 119.800 0.032 0.000 2.402 153 Q HA 0.062 4.402 4.340 -0.000 0.000 0.206 153 Q C 0.379 176.369 176.000 -0.017 0.000 0.919 153 Q CA 0.384 56.194 55.803 0.012 0.000 0.923 153 Q CB 0.133 28.880 28.738 0.015 0.000 1.048 153 Q HN 0.219 nan 8.270 nan 0.000 0.515 154 T N 4.625 119.156 114.554 -0.039 0.000 2.834 154 T HA 0.097 4.447 4.350 -0.000 0.000 0.298 154 T C -2.164 172.488 174.700 -0.079 0.000 0.966 154 T CA -0.855 61.199 62.100 -0.077 0.000 1.141 154 T CB 0.976 69.766 68.868 -0.130 0.000 0.905 154 T HN 0.086 nan 8.240 nan 0.000 0.535 155 P HA 0.181 nan 4.420 nan 0.000 0.231 155 P C -0.729 176.530 177.300 -0.068 0.000 1.756 155 P CA -0.192 62.876 63.100 -0.054 0.000 0.990 155 P CB -0.785 30.893 31.700 -0.038 0.000 1.973 156 I N -2.600 117.917 120.570 -0.088 0.000 3.264 156 I HA 0.527 4.697 4.170 -0.000 0.000 0.315 156 I C -0.507 175.617 176.117 0.012 0.000 1.154 156 I CA -1.775 59.480 61.300 -0.075 0.000 0.962 156 I CB 0.555 38.376 38.000 -0.299 0.000 1.265 156 I HN -0.279 nan 8.210 nan 0.000 0.463 157 N N 1.987 120.754 118.700 0.113 0.000 2.458 157 N HA 0.572 5.312 4.740 -0.000 0.000 0.270 157 N C -0.702 174.920 175.510 0.187 0.000 1.102 157 N CA -0.012 53.113 53.050 0.126 0.000 0.967 157 N CB 0.906 39.468 38.487 0.125 0.000 1.078 157 N HN 0.876 nan 8.380 nan 0.000 0.471 158 S N 1.018 116.784 115.700 0.110 0.000 2.588 158 S HA 0.701 5.171 4.470 -0.000 0.000 0.269 158 S C -0.953 173.674 174.600 0.045 0.000 1.157 158 S CA -0.917 57.352 58.200 0.115 0.000 0.824 158 S CB 1.254 64.517 63.200 0.106 0.000 1.126 158 S HN 0.347 nan 8.310 nan 0.000 0.464 159 I N 1.909 122.491 120.570 0.020 0.000 2.534 159 I HA 0.555 4.725 4.170 -0.000 0.000 0.286 159 I C -0.862 175.198 176.117 -0.096 0.000 1.094 159 I CA -0.691 60.578 61.300 -0.051 0.000 1.055 159 I CB 1.641 39.592 38.000 -0.082 0.000 1.225 159 I HN 0.901 nan 8.210 nan 0.000 0.435 160 I N 0.679 121.182 120.570 -0.112 0.000 3.074 160 I HA 0.623 4.793 4.170 -0.000 0.000 0.310 160 I C -1.293 174.724 176.117 -0.167 0.000 1.153 160 I CA -0.850 60.380 61.300 -0.118 0.000 0.993 160 I CB 2.237 40.270 38.000 0.057 0.000 1.237 160 I HN 0.126 nan 8.210 nan 0.000 0.443 161 F N 1.325 121.332 119.950 0.094 0.000 2.382 161 F HA 0.326 4.853 4.527 -0.000 0.000 0.331 161 F C 1.305 177.148 175.800 0.073 0.000 1.121 161 F CA -0.141 57.900 58.000 0.068 0.000 1.183 161 F CB 1.279 40.325 39.000 0.076 0.000 1.207 161 F HN 0.503 nan 8.300 nan 0.000 0.555 162 S N 1.474 117.307 115.700 0.222 0.000 2.437 162 S HA 0.031 4.501 4.470 -0.000 0.000 0.304 162 S C 1.035 175.663 174.600 0.046 0.000 1.167 162 S CA -0.498 57.720 58.200 0.029 0.000 1.106 162 S CB -0.698 62.499 63.200 -0.006 0.000 1.099 162 S HN 0.679 nan 8.310 nan 0.000 0.524 163 H N 2.978 122.139 119.070 0.152 0.000 2.423 163 H HA 0.130 4.686 4.556 -0.000 0.000 0.297 163 H C 1.676 177.090 175.328 0.143 0.000 1.075 163 H CA 1.176 57.305 56.048 0.136 0.000 1.342 163 H CB -0.041 29.758 29.762 0.062 0.000 1.395 163 H HN 0.523 nan 8.280 nan 0.000 0.530 164 E N 1.052 121.141 120.200 -0.186 0.000 2.077 164 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 164 E C 1.478 178.096 176.600 0.029 0.000 0.989 164 E CA 1.243 57.695 56.400 0.086 0.000 0.800 164 E CB -0.135 29.576 29.700 0.017 0.000 0.746 164 E HN 0.636 nan 8.360 nan 0.000 0.452 165 D N -0.071 120.309 120.400 -0.033 0.000 2.123 165 D HA -0.070 4.570 4.640 -0.000 0.000 0.200 165 D C 1.990 178.263 176.300 -0.046 0.000 0.976 165 D CA 1.291 55.250 54.000 -0.067 0.000 0.831 165 D CB -0.550 40.222 40.800 -0.046 0.000 0.974 165 D HN 0.266 nan 8.370 nan 0.000 0.469 166 G N 0.521 109.353 108.800 0.054 0.000 2.418 166 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 166 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 166 G C 1.737 176.765 174.900 0.213 0.000 1.158 166 G CA 1.937 47.092 45.100 0.092 0.000 0.771 166 G HN 0.415 nan 8.290 nan 0.000 0.545 167 T N -1.150 113.560 114.554 0.259 0.000 2.857 167 T HA -0.010 4.340 4.350 -0.000 0.000 0.266 167 T C 2.232 177.049 174.700 0.195 0.000 1.048 167 T CA 1.155 63.471 62.100 0.359 0.000 1.139 167 T CB -0.163 68.882 68.868 0.294 0.000 0.874 167 T HN 0.326 nan 8.240 nan 0.000 0.455 168 R N 0.825 121.172 120.500 -0.255 0.000 2.081 168 R HA 0.061 4.401 4.340 -0.000 0.000 0.235 168 R C 2.502 178.675 176.300 -0.212 0.000 1.131 168 R CA 1.123 56.816 56.100 -0.678 0.000 0.960 168 R CB -0.570 29.049 30.300 -1.135 0.000 0.856 168 R HN 0.423 nan 8.270 nan 0.000 0.436 169 L N -0.094 121.056 121.223 -0.122 0.000 2.012 169 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 169 L C 2.598 179.479 176.870 0.019 0.000 1.073 169 L CA 1.604 56.408 54.840 -0.060 0.000 0.748 169 L CB -0.756 41.247 42.059 -0.092 0.000 0.891 169 L HN 0.481 nan 8.230 nan 0.000 0.431 170 G N -0.749 108.099 108.800 0.081 0.000 2.421 170 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 170 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 170 G C 1.585 176.550 174.900 0.108 0.000 1.171 170 G CA 0.862 46.038 45.100 0.127 0.000 0.775 170 G HN 0.181 nan 8.290 nan 0.000 0.543 171 V N 0.813 120.799 119.914 0.119 0.000 2.295 171 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 171 V C 2.683 178.825 176.094 0.080 0.000 1.049 171 V CA 2.229 64.585 62.300 0.093 0.000 1.024 171 V CB -0.556 31.378 31.823 0.185 0.000 0.648 171 V HN 0.459 nan 8.190 nan 0.000 0.447 172 E N -0.774 119.468 120.200 0.070 0.000 2.153 172 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 172 E C 2.138 178.792 176.600 0.090 0.000 0.988 172 E CA 1.414 57.852 56.400 0.064 0.000 0.811 172 E CB -0.214 29.503 29.700 0.029 0.000 0.746 172 E HN 0.736 nan 8.360 nan 0.000 0.466 173 H N 0.959 120.031 119.070 0.003 0.000 2.321 173 H HA -0.054 4.502 4.556 -0.000 0.000 0.300 173 H C 1.945 177.296 175.328 0.038 0.000 1.087 173 H CA 1.477 57.530 56.048 0.008 0.000 1.319 173 H CB -0.198 29.559 29.762 -0.009 0.000 1.379 173 H HN 0.042 nan 8.280 nan 0.000 0.501 174 L N -0.706 120.496 121.223 -0.034 0.000 2.056 174 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 174 L C 2.575 179.479 176.870 0.057 0.000 1.078 174 L CA 0.974 55.795 54.840 -0.031 0.000 0.749 174 L CB -0.388 41.626 42.059 -0.074 0.000 0.901 174 L HN 0.193 nan 8.230 nan 0.000 0.433 175 V N 0.211 120.147 119.914 0.036 0.000 2.343 175 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 175 V C 2.761 178.858 176.094 0.004 0.000 1.051 175 V CA 1.800 64.121 62.300 0.036 0.000 1.036 175 V CB -0.854 30.997 31.823 0.046 0.000 0.654 175 V HN 0.479 nan 8.190 nan 0.000 0.451 176 A N -0.484 122.332 122.820 -0.006 0.000 1.972 176 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 176 A C 2.136 179.686 177.584 -0.056 0.000 1.169 176 A CA 1.536 53.561 52.037 -0.020 0.000 0.635 176 A CB -0.493 18.508 19.000 0.001 0.000 0.810 176 A HN 0.531 nan 8.150 nan 0.000 0.446 177 L N -1.732 119.436 121.223 -0.093 0.000 2.478 177 L HA 0.129 4.469 4.340 -0.000 0.000 0.223 177 L C 1.729 178.489 176.870 -0.183 0.000 1.140 177 L CA 0.685 55.448 54.840 -0.128 0.000 0.842 177 L CB -0.086 41.897 42.059 -0.127 0.000 0.953 177 L HN 0.610 nan 8.230 nan 0.000 0.452 178 G N -1.664 107.049 108.800 -0.145 0.000 2.168 178 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.197 178 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.197 178 G C 0.151 174.930 174.900 -0.202 0.000 0.997 178 G CA -0.621 44.378 45.100 -0.168 0.000 0.658 178 G HN 0.327 nan 8.290 nan 0.000 0.513 179 H N 0.582 119.617 119.070 -0.058 0.000 2.764 179 H HA 0.354 4.910 4.556 -0.000 0.000 0.341 179 H C 0.951 176.256 175.328 -0.038 0.000 1.072 179 H CA 0.593 56.610 56.048 -0.052 0.000 1.444 179 H CB 1.322 31.044 29.762 -0.068 0.000 1.458 179 H HN 0.269 nan 8.280 nan 0.000 0.572 180 Q N 1.134 120.983 119.800 0.082 0.000 2.254 180 Q HA 0.052 4.392 4.340 -0.000 0.000 0.259 180 Q C -0.081 175.941 176.000 0.037 0.000 0.815 180 Q CA 0.208 56.037 55.803 0.043 0.000 0.961 180 Q CB 1.213 29.961 28.738 0.017 0.000 1.140 180 Q HN 0.588 nan 8.270 nan 0.000 0.502 181 Q N 1.225 121.054 119.800 0.048 0.000 2.509 181 Q HA 0.457 4.797 4.340 -0.000 0.000 0.230 181 Q C -0.453 175.548 176.000 0.001 0.000 1.089 181 Q CA 0.085 55.902 55.803 0.023 0.000 0.901 181 Q CB 0.778 29.531 28.738 0.024 0.000 1.208 181 Q HN 0.255 nan 8.270 nan 0.000 0.529 182 I N 0.852 121.405 120.570 -0.029 0.000 2.530 182 I HA 0.663 4.833 4.170 -0.000 0.000 0.297 182 I C -0.251 175.805 176.117 -0.101 0.000 1.011 182 I CA -1.041 60.206 61.300 -0.088 0.000 1.107 182 I CB 2.069 40.004 38.000 -0.109 0.000 1.285 182 I HN 0.354 nan 8.210 nan 0.000 0.436 183 A N 6.829 129.567 122.820 -0.137 0.000 2.356 183 A HA 0.909 5.229 4.320 -0.000 0.000 0.323 183 A C -0.960 176.499 177.584 -0.208 0.000 1.119 183 A CA -0.573 51.387 52.037 -0.128 0.000 0.790 183 A CB 1.207 20.150 19.000 -0.095 0.000 1.273 183 A HN 0.665 nan 8.150 nan 0.000 0.452 184 L N 1.476 122.593 121.223 -0.178 0.000 2.346 184 L HA 0.573 4.913 4.340 -0.000 0.000 0.276 184 L C -1.094 175.727 176.870 -0.081 0.000 1.006 184 L CA -0.832 53.862 54.840 -0.244 0.000 0.817 184 L CB 1.793 43.758 42.059 -0.157 0.000 1.272 184 L HN 0.593 nan 8.230 nan 0.000 0.421 185 L N 3.324 124.517 121.223 -0.050 0.000 2.401 185 L HA 0.696 5.036 4.340 -0.000 0.000 0.263 185 L C 0.024 177.033 176.870 0.231 0.000 1.004 185 L CA -0.213 54.665 54.840 0.063 0.000 0.881 185 L CB 1.011 43.088 42.059 0.031 0.000 1.219 185 L HN 0.674 nan 8.230 nan 0.000 0.441 186 A N 2.974 125.918 122.820 0.207 0.000 2.287 186 A HA 0.778 5.098 4.320 -0.000 0.000 0.273 186 A C 0.648 178.164 177.584 -0.114 0.000 1.091 186 A CA 0.107 52.231 52.037 0.145 0.000 0.817 186 A CB 0.211 19.257 19.000 0.077 0.000 1.069 186 A HN 0.840 nan 8.150 nan 0.000 0.492 187 G N -0.439 108.146 108.800 -0.357 0.000 2.588 187 G HA2 0.528 4.488 3.960 -0.000 0.000 0.281 187 G HA3 0.528 4.488 3.960 -0.000 0.000 0.281 187 G C -2.531 171.929 174.900 -0.733 0.000 1.236 187 G CA -1.353 43.164 45.100 -0.971 0.000 0.969 187 G HN 0.599 nan 8.290 nan 0.000 0.504 188 P HA 0.048 nan 4.420 nan 0.000 0.266 188 P C 0.925 178.044 177.300 -0.303 0.000 1.215 188 P CA 0.060 62.885 63.100 -0.459 0.000 0.763 188 P CB 0.769 32.216 31.700 -0.422 0.000 0.806 189 L N 2.706 123.815 121.223 -0.190 0.000 2.633 189 L HA -0.130 4.210 4.340 -0.000 0.000 0.235 189 L C 2.229 179.046 176.870 -0.088 0.000 1.163 189 L CA 1.136 55.901 54.840 -0.124 0.000 0.859 189 L CB -0.846 41.163 42.059 -0.084 0.000 0.973 189 L HN 0.427 nan 8.230 nan 0.000 0.451 190 S N -2.249 113.400 115.700 -0.085 0.000 2.489 190 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 190 S C 1.110 175.682 174.600 -0.047 0.000 0.995 190 S CA 0.059 58.228 58.200 -0.051 0.000 0.934 190 S CB -0.063 63.115 63.200 -0.036 0.000 0.771 190 S HN 0.319 nan 8.310 nan 0.000 0.522 191 S N 0.737 116.410 115.700 -0.046 0.000 2.457 191 S HA 0.389 4.859 4.470 -0.000 0.000 0.289 191 S C 0.920 175.516 174.600 -0.007 0.000 1.163 191 S CA -0.553 57.648 58.200 0.002 0.000 1.078 191 S CB 1.419 64.711 63.200 0.153 0.000 0.987 191 S HN 0.226 nan 8.310 nan 0.000 0.482 192 V N 5.392 125.293 119.914 -0.021 0.000 2.392 192 V HA -0.111 4.009 4.120 -0.000 0.000 0.249 192 V C 2.192 178.264 176.094 -0.036 0.000 1.059 192 V CA 2.769 65.047 62.300 -0.037 0.000 1.051 192 V CB -0.826 30.976 31.823 -0.036 0.000 0.658 192 V HN 0.985 nan 8.190 nan 0.000 0.455 193 S N -0.029 115.687 115.700 0.027 0.000 2.368 193 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 193 S C 2.128 176.743 174.600 0.026 0.000 1.030 193 S CA 1.474 59.700 58.200 0.044 0.000 0.999 193 S CB -0.516 62.754 63.200 0.118 0.000 0.844 193 S HN 0.848 nan 8.310 nan 0.000 0.459 194 A N 1.758 124.634 122.820 0.094 0.000 1.930 194 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 194 A C 2.141 179.631 177.584 -0.156 0.000 1.175 194 A CA 1.114 53.114 52.037 -0.061 0.000 0.627 194 A CB -0.392 18.463 19.000 -0.241 0.000 0.815 194 A HN 0.405 nan 8.150 nan 0.000 0.443 195 R N -0.566 119.864 120.500 -0.117 0.000 2.066 195 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 195 R C 2.063 178.273 176.300 -0.150 0.000 1.131 195 R CA 1.409 57.440 56.100 -0.115 0.000 0.955 195 R CB -0.569 29.678 30.300 -0.088 0.000 0.851 195 R HN 0.493 nan 8.270 nan 0.000 0.432 196 L N 0.156 121.262 121.223 -0.195 0.000 2.083 196 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 196 L C 2.795 179.516 176.870 -0.249 0.000 1.083 196 L CA 1.327 55.996 54.840 -0.285 0.000 0.752 196 L CB -0.387 41.373 42.059 -0.498 0.000 0.899 196 L HN 0.177 nan 8.230 nan 0.000 0.433 197 R N 0.122 120.428 120.500 -0.323 0.000 2.066 197 R HA -0.196 4.144 4.340 -0.000 0.000 0.232 197 R C 2.309 178.147 176.300 -0.769 0.000 1.131 197 R CA 1.392 57.139 56.100 -0.588 0.000 0.955 197 R CB -0.237 29.612 30.300 -0.752 0.000 0.851 197 R HN 0.166 nan 8.270 nan 0.000 0.432 198 L N 0.546 121.480 121.223 -0.482 0.000 2.056 198 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 198 L C 2.185 179.088 176.870 0.055 0.000 1.078 198 L CA 2.138 56.871 54.840 -0.177 0.000 0.749 198 L CB -0.733 41.327 42.059 0.001 0.000 0.901 198 L HN 0.246 nan 8.230 nan 0.000 0.433 199 A N -0.572 122.259 122.820 0.019 0.000 1.933 199 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 199 A C 2.332 179.985 177.584 0.116 0.000 1.175 199 A CA 1.532 53.625 52.037 0.093 0.000 0.628 199 A CB -1.538 17.469 19.000 0.012 0.000 0.814 199 A HN 0.530 nan 8.150 nan 0.000 0.444 200 G N -1.375 107.464 108.800 0.065 0.000 2.421 200 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 200 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 200 G C 1.364 176.466 174.900 0.336 0.000 1.171 200 G CA 0.917 46.131 45.100 0.191 0.000 0.775 200 G HN 0.553 nan 8.290 nan 0.000 0.543 201 W N 0.900 122.298 121.300 0.164 0.000 2.335 201 W HA -0.026 4.634 4.660 -0.000 0.000 0.311 201 W C 2.528 179.067 176.519 0.034 0.000 1.213 201 W CA 1.031 58.429 57.345 0.088 0.000 1.274 201 W CB -1.201 28.224 29.460 -0.057 0.000 1.148 201 W HN 0.338 nan 8.180 nan 0.000 0.498 202 H N -0.035 119.221 119.070 0.310 0.000 2.353 202 H HA -0.126 4.430 4.556 0.000 0.000 0.300 202 H C 2.108 177.483 175.328 0.080 0.000 1.090 202 H CA 1.983 58.128 56.048 0.162 0.000 1.327 202 H CB -0.362 29.463 29.762 0.105 0.000 1.383 202 H HN 0.187 nan 8.280 nan 0.000 0.508 203 K N 0.452 120.931 120.400 0.132 0.000 2.009 203 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 203 K C 1.852 178.334 176.600 -0.196 0.000 1.049 203 K CA 1.555 57.776 56.287 -0.110 0.000 0.929 203 K CB -0.155 32.159 32.500 -0.310 0.000 0.714 203 K HN 0.159 nan 8.250 nan 0.000 0.440 204 Y N 0.975 121.366 120.300 0.152 0.000 2.314 204 Y HA -0.056 4.494 4.550 0.000 0.000 0.293 204 Y C 2.038 178.003 175.900 0.109 0.000 1.129 204 Y CA 0.724 58.900 58.100 0.127 0.000 1.201 204 Y CB -0.112 38.435 38.460 0.145 0.000 0.999 204 Y HN 0.024 nan 8.280 nan 0.000 0.541 205 L N -1.016 120.339 121.223 0.220 0.000 2.056 205 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 205 L C 2.260 179.198 176.870 0.114 0.000 1.078 205 L CA 1.650 56.578 54.840 0.145 0.000 0.749 205 L CB -0.773 41.352 42.059 0.111 0.000 0.901 205 L HN 0.182 nan 8.230 nan 0.000 0.433 206 T N -0.786 113.831 114.554 0.105 0.000 2.746 206 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 206 T C 1.975 176.707 174.700 0.054 0.000 1.039 206 T CA 1.090 63.233 62.100 0.071 0.000 1.142 206 T CB -0.173 68.726 68.868 0.052 0.000 0.866 206 T HN 0.269 nan 8.240 nan 0.000 0.444 207 R N 1.261 121.792 120.500 0.052 0.000 2.152 207 R HA 0.039 4.379 4.340 -0.000 0.000 0.232 207 R C 1.463 177.810 176.300 0.078 0.000 1.117 207 R CA 0.831 56.965 56.100 0.058 0.000 0.981 207 R CB -0.120 30.226 30.300 0.077 0.000 0.870 207 R HN 0.366 nan 8.270 nan 0.000 0.451 208 N N 1.197 119.952 118.700 0.092 0.000 2.276 208 N HA -0.005 4.735 4.740 -0.000 0.000 0.212 208 N C -0.522 175.023 175.510 0.058 0.000 1.127 208 N CA 0.109 53.206 53.050 0.079 0.000 0.834 208 N CB 0.696 39.238 38.487 0.092 0.000 1.014 208 N HN 0.192 nan 8.380 nan 0.000 0.491 209 Q N 0.095 119.927 119.800 0.053 0.000 2.457 209 Q HA -0.176 4.164 4.340 -0.000 0.000 0.283 209 Q C -0.716 175.309 176.000 0.042 0.000 1.234 209 Q CA 0.743 56.571 55.803 0.042 0.000 0.877 209 Q CB -1.568 27.189 28.738 0.032 0.000 1.250 209 Q HN 0.471 nan 8.270 nan 0.000 0.481 210 I N 0.594 121.195 120.570 0.052 0.000 2.498 210 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 210 I C 0.113 176.266 176.117 0.060 0.000 1.032 210 I CA -0.617 60.712 61.300 0.048 0.000 1.073 210 I CB 1.926 39.953 38.000 0.046 0.000 1.251 210 I HN 0.049 nan 8.210 nan 0.000 0.426 211 Q N 6.917 126.748 119.800 0.053 0.000 2.307 211 Q HA 0.405 4.745 4.340 -0.000 0.000 0.262 211 Q C -2.309 173.723 176.000 0.054 0.000 0.961 211 Q CA -1.847 53.997 55.803 0.069 0.000 0.882 211 Q CB 1.945 30.716 28.738 0.055 0.000 1.264 211 Q HN 0.338 nan 8.270 nan 0.000 0.446 212 P HA -0.020 nan 4.420 nan 0.000 0.269 212 P C 0.415 177.730 177.300 0.025 0.000 1.209 212 P CA 0.235 63.348 63.100 0.021 0.000 0.776 212 P CB 0.680 32.382 31.700 0.004 0.000 0.876 213 I N -1.236 119.335 120.570 0.002 0.000 3.428 213 I HA 0.379 4.549 4.170 -0.000 0.000 0.286 213 I C 0.530 176.648 176.117 0.002 0.000 1.287 213 I CA 0.143 61.445 61.300 0.003 0.000 1.396 213 I CB -0.101 37.896 38.000 -0.005 0.000 1.062 213 I HN 0.294 nan 8.210 nan 0.000 0.471 214 A N 1.752 124.572 122.820 0.000 0.000 2.590 214 A HA 0.616 4.936 4.320 -0.000 0.000 0.296 214 A C -1.304 176.283 177.584 0.005 0.000 1.050 214 A CA -0.670 51.369 52.037 0.003 0.000 0.697 214 A CB 0.846 19.837 19.000 -0.014 0.000 1.277 214 A HN 0.460 nan 8.150 nan 0.000 0.411 215 E N 1.337 121.554 120.200 0.029 0.000 2.290 215 E HA 0.785 5.135 4.350 -0.000 0.000 0.274 215 E C -0.839 175.784 176.600 0.038 0.000 0.889 215 E CA -0.884 55.543 56.400 0.046 0.000 0.760 215 E CB 2.086 31.861 29.700 0.126 0.000 1.206 215 E HN 0.638 nan 8.360 nan 0.000 0.419 216 R N 0.938 121.454 120.500 0.028 0.000 2.922 216 R HA 0.493 4.833 4.340 -0.000 0.000 0.256 216 R C -1.078 175.230 176.300 0.014 0.000 1.138 216 R CA -0.990 55.117 56.100 0.012 0.000 0.995 216 R CB 2.123 32.418 30.300 -0.009 0.000 1.226 216 R HN 0.689 nan 8.270 nan 0.000 0.481 217 E N -0.183 120.008 120.200 -0.015 0.000 2.256 217 E HA 0.455 4.805 4.350 -0.000 0.000 0.268 217 E C -1.099 175.459 176.600 -0.069 0.000 0.877 217 E CA -0.621 55.750 56.400 -0.049 0.000 0.757 217 E CB 1.937 31.601 29.700 -0.061 0.000 1.183 217 E HN 0.717 nan 8.360 nan 0.000 0.418 218 G N 1.769 110.503 108.800 -0.109 0.000 3.119 218 G HA2 0.306 4.266 3.960 -0.000 0.000 0.206 218 G HA3 0.306 4.266 3.960 -0.000 0.000 0.206 218 G C -0.357 174.429 174.900 -0.190 0.000 1.313 218 G CA -0.187 44.853 45.100 -0.099 0.000 1.010 218 G HN 0.662 nan 8.290 nan 0.000 0.578 219 D N -3.398 116.918 120.400 -0.139 0.000 2.620 219 D HA 0.081 4.721 4.640 -0.000 0.000 0.260 219 D C 0.404 176.695 176.300 -0.014 0.000 1.367 219 D CA -0.780 53.114 54.000 -0.177 0.000 0.805 219 D CB -0.644 40.129 40.800 -0.045 0.000 1.096 219 D HN 0.729 nan 8.370 nan 0.000 0.488 220 W N 0.051 121.376 121.300 0.042 0.000 1.128 220 W HA -0.287 4.373 4.660 0.000 0.000 0.234 220 W C 0.454 177.007 176.519 0.056 0.000 0.970 220 W CA 0.378 57.753 57.345 0.050 0.000 0.378 220 W CB -1.764 27.720 29.460 0.038 0.000 1.973 220 W HN 0.224 nan 8.180 nan 0.000 1.173 221 S N 0.708 116.560 115.700 0.253 0.000 2.610 221 S HA 0.757 5.227 4.470 -0.000 0.000 0.273 221 S C 0.967 175.649 174.600 0.138 0.000 1.274 221 S CA -0.199 58.104 58.200 0.171 0.000 1.023 221 S CB 1.930 65.205 63.200 0.125 0.000 0.962 221 S HN 0.538 nan 8.310 nan 0.000 0.523 222 A N 2.199 125.082 122.820 0.105 0.000 1.902 222 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 222 A C 2.057 179.700 177.584 0.097 0.000 1.181 222 A CA 1.877 53.962 52.037 0.079 0.000 0.623 222 A CB -0.942 18.071 19.000 0.021 0.000 0.818 222 A HN 0.892 nan 8.150 nan 0.000 0.443 223 M N 1.068 120.719 119.600 0.085 0.000 2.159 223 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 223 M C 2.271 178.666 176.300 0.158 0.000 1.063 223 M CA 2.225 57.594 55.300 0.115 0.000 1.110 223 M CB -0.648 31.995 32.600 0.071 0.000 1.374 223 M HN 0.559 nan 8.290 nan 0.000 0.411 224 S N -1.132 114.635 115.700 0.111 0.000 2.402 224 S HA -0.005 4.465 4.470 -0.000 0.000 0.229 224 S C 2.154 176.802 174.600 0.080 0.000 1.021 224 S CA 1.030 59.279 58.200 0.081 0.000 0.974 224 S CB -1.545 61.685 63.200 0.049 0.000 0.800 224 S HN 0.553 nan 8.310 nan 0.000 0.484 225 G N 0.529 109.393 108.800 0.106 0.000 2.408 225 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 225 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 225 G C 1.175 176.132 174.900 0.095 0.000 1.150 225 G CA 0.710 45.866 45.100 0.092 0.000 0.776 225 G HN 0.528 nan 8.290 nan 0.000 0.542 226 F N 1.394 121.343 119.950 -0.002 0.000 2.113 226 F HA -0.032 4.495 4.527 -0.000 0.000 0.297 226 F C 2.953 178.748 175.800 -0.008 0.000 1.103 226 F CA 1.919 59.913 58.000 -0.010 0.000 1.248 226 F CB -0.282 38.709 39.000 -0.014 0.000 0.999 226 F HN 0.193 nan 8.300 nan 0.000 0.475 227 Q N -0.299 119.508 119.800 0.011 0.000 2.050 227 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 227 Q C 2.222 178.141 176.000 -0.134 0.000 0.980 227 Q CA 1.653 57.403 55.803 -0.088 0.000 0.840 227 Q CB -0.399 28.367 28.738 0.046 0.000 0.898 227 Q HN 0.437 nan 8.270 nan 0.000 0.424 228 Q N -0.107 119.650 119.800 -0.071 0.000 2.084 228 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 228 Q C 2.137 178.077 176.000 -0.099 0.000 0.978 228 Q CA 1.642 57.405 55.803 -0.067 0.000 0.844 228 Q CB -0.487 28.231 28.738 -0.033 0.000 0.898 228 Q HN 0.400 nan 8.270 nan 0.000 0.426 229 T N 1.141 115.619 114.554 -0.125 0.000 2.777 229 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 229 T C 1.852 176.436 174.700 -0.193 0.000 1.040 229 T CA 0.884 62.903 62.100 -0.136 0.000 1.141 229 T CB -0.023 68.776 68.868 -0.114 0.000 0.868 229 T HN 0.108 nan 8.240 nan 0.000 0.444 230 M N 1.402 120.805 119.600 -0.328 0.000 2.159 230 M HA -0.047 4.433 4.480 -0.000 0.000 0.263 230 M C 2.308 178.491 176.300 -0.195 0.000 1.063 230 M CA 1.456 56.552 55.300 -0.340 0.000 1.110 230 M CB -1.121 31.137 32.600 -0.570 0.000 1.374 230 M HN 0.359 nan 8.290 nan 0.000 0.411 231 Q N -0.732 118.971 119.800 -0.161 0.000 2.124 231 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 231 Q C 2.110 178.064 176.000 -0.077 0.000 0.977 231 Q CA 1.508 57.252 55.803 -0.098 0.000 0.850 231 Q CB -0.252 28.441 28.738 -0.076 0.000 0.901 231 Q HN 0.524 nan 8.270 nan 0.000 0.429 232 M N 0.560 120.112 119.600 -0.080 0.000 2.086 232 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 232 M C 1.875 178.140 176.300 -0.059 0.000 1.067 232 M CA 1.508 56.771 55.300 -0.062 0.000 1.116 232 M CB 0.024 32.587 32.600 -0.061 0.000 1.348 232 M HN 0.199 nan 8.290 nan 0.000 0.407 233 L N 0.437 121.616 121.223 -0.074 0.000 2.046 233 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 233 L C 2.033 178.871 176.870 -0.054 0.000 1.077 233 L CA 0.993 55.795 54.840 -0.063 0.000 0.747 233 L CB -1.103 40.911 42.059 -0.075 0.000 0.896 233 L HN 0.383 nan 8.230 nan 0.000 0.432 234 N N 0.108 118.770 118.700 -0.063 0.000 2.381 234 N HA -0.159 4.581 4.740 -0.000 0.000 0.182 234 N C 1.528 177.016 175.510 -0.036 0.000 1.025 234 N CA 0.928 53.949 53.050 -0.049 0.000 0.888 234 N CB -0.070 38.384 38.487 -0.054 0.000 0.965 234 N HN 0.462 nan 8.380 nan 0.000 0.438 235 E N -0.414 119.763 120.200 -0.037 0.000 2.427 235 E HA 0.058 4.408 4.350 -0.000 0.000 0.196 235 E C 0.751 177.337 176.600 -0.023 0.000 1.028 235 E CA 0.315 56.698 56.400 -0.028 0.000 0.864 235 E CB 0.112 29.795 29.700 -0.028 0.000 0.813 235 E HN 0.407 nan 8.360 nan 0.000 0.514 236 G N 1.485 110.269 108.800 -0.025 0.000 2.157 236 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.239 236 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.239 236 G C 0.223 175.111 174.900 -0.020 0.000 0.982 236 G CA -0.205 44.883 45.100 -0.020 0.000 0.650 236 G HN 0.195 nan 8.290 nan 0.000 0.527 237 I N 1.642 122.197 120.570 -0.024 0.000 2.291 237 I HA 0.402 4.572 4.170 -0.000 0.000 0.292 237 I C 0.079 176.179 176.117 -0.027 0.000 1.064 237 I CA -0.664 60.622 61.300 -0.023 0.000 1.269 237 I CB 1.481 39.466 38.000 -0.025 0.000 1.418 237 I HN -0.112 nan 8.210 nan 0.000 0.485 238 V N 8.636 128.538 119.914 -0.021 0.000 2.305 238 V HA 0.308 4.428 4.120 -0.000 0.000 0.275 238 V C -1.781 174.303 176.094 -0.017 0.000 1.020 238 V CA -1.285 61.002 62.300 -0.021 0.000 0.811 238 V CB 0.933 32.747 31.823 -0.016 0.000 1.031 238 V HN 0.608 nan 8.190 nan 0.000 0.439 239 P HA 0.269 nan 4.420 nan 0.000 0.276 239 P C 0.691 177.986 177.300 -0.008 0.000 1.261 239 P CA -0.169 62.917 63.100 -0.023 0.000 0.800 239 P CB 1.320 32.989 31.700 -0.051 0.000 1.066 240 T N -3.495 111.074 114.554 0.025 0.000 3.044 240 T HA 0.492 4.842 4.350 -0.000 0.000 0.250 240 T C 0.630 175.315 174.700 -0.026 0.000 1.081 240 T CA 0.156 62.310 62.100 0.091 0.000 1.040 240 T CB -0.103 68.908 68.868 0.238 0.000 0.962 240 T HN 0.683 nan 8.240 nan 0.000 0.506 241 A N 0.762 123.479 122.820 -0.172 0.000 2.594 241 A HA 0.789 5.109 4.320 -0.000 0.000 0.295 241 A C -1.333 176.105 177.584 -0.243 0.000 1.071 241 A CA -1.054 50.765 52.037 -0.363 0.000 0.685 241 A CB 1.434 19.931 19.000 -0.837 0.000 1.285 241 A HN 0.325 nan 8.150 nan 0.000 0.405 242 M N 1.664 121.127 119.600 -0.228 0.000 2.393 242 M HA 0.461 4.941 4.480 -0.000 0.000 0.299 242 M C -1.420 174.724 176.300 -0.260 0.000 1.103 242 M CA -0.215 54.956 55.300 -0.214 0.000 0.910 242 M CB 2.102 34.618 32.600 -0.140 0.000 1.659 242 M HN 0.553 nan 8.290 nan 0.000 0.445 243 L N 3.587 124.555 121.223 -0.424 0.000 2.265 243 L HA 0.621 4.961 4.340 -0.000 0.000 0.289 243 L C -0.893 175.650 176.870 -0.544 0.000 1.033 243 L CA -0.804 53.666 54.840 -0.616 0.000 0.814 243 L CB 1.406 42.685 42.059 -1.300 0.000 1.203 243 L HN 0.414 nan 8.230 nan 0.000 0.423 244 V N 2.453 122.314 119.914 -0.088 0.000 2.513 244 V HA 0.348 4.468 4.120 -0.000 0.000 0.299 244 V C 0.956 177.369 176.094 0.532 0.000 1.035 244 V CA -0.362 62.042 62.300 0.172 0.000 0.889 244 V CB 1.648 33.556 31.823 0.142 0.000 0.988 244 V HN 0.896 nan 8.190 nan 0.000 0.440 245 A N 3.761 126.950 122.820 0.615 0.000 2.070 245 A HA -0.019 4.301 4.320 -0.000 0.000 0.220 245 A C 0.857 178.747 177.584 0.510 0.000 1.159 245 A CA 1.841 54.200 52.037 0.537 0.000 0.656 245 A CB -0.527 18.662 19.000 0.315 0.000 0.800 245 A HN 1.047 nan 8.150 nan 0.000 0.453 246 N N -2.804 116.180 118.700 0.474 0.000 2.927 246 N HA 0.117 4.857 4.740 -0.000 0.000 0.248 246 N C -0.903 174.792 175.510 0.307 0.000 1.443 246 N CA -0.204 53.083 53.050 0.396 0.000 0.870 246 N CB 0.038 38.735 38.487 0.350 0.000 1.444 246 N HN -0.164 nan 8.380 nan 0.000 0.519 247 D N 0.287 120.828 120.400 0.235 0.000 2.144 247 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 247 D C 1.308 177.787 176.300 0.298 0.000 0.984 247 D CA 1.591 55.732 54.000 0.235 0.000 0.834 247 D CB 0.139 41.002 40.800 0.106 0.000 0.955 247 D HN 0.603 nan 8.370 nan 0.000 0.465 248 Q N -0.334 119.598 119.800 0.219 0.000 2.079 248 Q HA -0.013 4.327 4.340 -0.000 0.000 0.200 248 Q C 2.290 178.383 176.000 0.156 0.000 0.974 248 Q CA 0.919 56.830 55.803 0.181 0.000 0.840 248 Q CB -0.043 28.782 28.738 0.145 0.000 0.898 248 Q HN 0.304 nan 8.270 nan 0.000 0.430 249 M N -0.273 119.448 119.600 0.201 0.000 2.229 249 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 249 M C 2.266 178.648 176.300 0.137 0.000 1.063 249 M CA 1.151 56.553 55.300 0.170 0.000 1.114 249 M CB -0.216 32.503 32.600 0.198 0.000 1.387 249 M HN 0.241 nan 8.290 nan 0.000 0.420 250 A N 0.484 123.403 122.820 0.165 0.000 1.930 250 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 250 A C 2.082 179.708 177.584 0.070 0.000 1.175 250 A CA 1.235 53.355 52.037 0.138 0.000 0.627 250 A CB -0.725 18.390 19.000 0.193 0.000 0.815 250 A HN 0.447 nan 8.150 nan 0.000 0.443 251 L N 0.160 121.384 121.223 0.001 0.000 2.042 251 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 251 L C 2.361 179.169 176.870 -0.105 0.000 1.076 251 L CA 2.401 57.079 54.840 -0.271 0.000 0.749 251 L CB -0.984 40.749 42.059 -0.544 0.000 0.893 251 L HN 0.287 nan 8.230 nan 0.000 0.432 252 G N -1.157 107.645 108.800 0.004 0.000 2.418 252 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 252 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 252 G C 1.603 176.600 174.900 0.162 0.000 1.158 252 G CA 0.798 45.967 45.100 0.115 0.000 0.771 252 G HN 0.648 nan 8.290 nan 0.000 0.545 253 A N 0.647 123.518 122.820 0.086 0.000 1.902 253 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 253 A C 2.466 180.077 177.584 0.045 0.000 1.181 253 A CA 1.848 53.913 52.037 0.047 0.000 0.623 253 A CB -0.375 18.641 19.000 0.026 0.000 0.818 253 A HN 0.383 nan 8.150 nan 0.000 0.443 254 M N -1.315 118.306 119.600 0.035 0.000 2.159 254 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 254 M C 2.378 178.705 176.300 0.045 0.000 1.063 254 M CA 1.916 57.231 55.300 0.024 0.000 1.110 254 M CB -0.290 32.309 32.600 -0.001 0.000 1.374 254 M HN 0.507 nan 8.290 nan 0.000 0.411 255 R N 0.566 121.112 120.500 0.076 0.000 2.075 255 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 255 R C 2.158 178.607 176.300 0.248 0.000 1.126 255 R CA 1.560 57.736 56.100 0.127 0.000 0.963 255 R CB -0.247 30.110 30.300 0.096 0.000 0.858 255 R HN 0.346 nan 8.270 nan 0.000 0.435 256 A N 1.300 124.291 122.820 0.286 0.000 1.877 256 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 256 A C 2.169 179.766 177.584 0.022 0.000 1.186 256 A CA 1.504 53.581 52.037 0.067 0.000 0.620 256 A CB -0.541 18.325 19.000 -0.223 0.000 0.822 256 A HN 0.365 nan 8.150 nan 0.000 0.443 257 I N -0.408 120.173 120.570 0.018 0.000 2.127 257 I HA -0.262 3.908 4.170 -0.000 0.000 0.241 257 I C 2.645 178.775 176.117 0.022 0.000 1.075 257 I CA 1.905 63.209 61.300 0.006 0.000 1.334 257 I CB -0.727 37.275 38.000 0.005 0.000 1.040 257 I HN 0.275 nan 8.210 nan 0.000 0.405 258 T N 0.161 114.738 114.554 0.039 0.000 2.708 258 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 258 T C 1.654 176.380 174.700 0.044 0.000 1.037 258 T CA 1.361 63.483 62.100 0.037 0.000 1.146 258 T CB -0.309 68.580 68.868 0.035 0.000 0.865 258 T HN 0.432 nan 8.240 nan 0.000 0.435 259 E N 1.085 121.329 120.200 0.075 0.000 2.347 259 E HA 0.012 4.362 4.350 -0.000 0.000 0.196 259 E C 1.858 178.489 176.600 0.052 0.000 1.008 259 E CA 0.487 56.935 56.400 0.080 0.000 0.852 259 E CB -0.035 29.758 29.700 0.154 0.000 0.783 259 E HN 0.305 nan 8.360 nan 0.000 0.505 260 S N -0.379 115.340 115.700 0.031 0.000 2.593 260 S HA 0.128 4.598 4.470 -0.000 0.000 0.217 260 S C 1.238 175.842 174.600 0.008 0.000 0.966 260 S CA 0.514 58.718 58.200 0.007 0.000 0.914 260 S CB 0.605 63.795 63.200 -0.015 0.000 0.776 260 S HN 0.512 nan 8.310 nan 0.000 0.523 261 G N 1.165 109.974 108.800 0.014 0.000 2.136 261 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.242 261 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.242 261 G C -0.115 174.790 174.900 0.009 0.000 0.989 261 G CA -0.066 45.041 45.100 0.011 0.000 0.682 261 G HN 0.443 nan 8.290 nan 0.000 0.522 262 L N -0.867 120.361 121.223 0.009 0.000 2.313 262 L HA 0.725 5.065 4.340 -0.000 0.000 0.268 262 L C 0.789 177.666 176.870 0.012 0.000 1.010 262 L CA -1.308 53.537 54.840 0.008 0.000 0.814 262 L CB 1.489 43.550 42.059 0.003 0.000 1.304 262 L HN 0.046 nan 8.230 nan 0.000 0.441 263 R N 0.497 121.004 120.500 0.013 0.000 2.294 263 R HA 0.426 4.766 4.340 -0.000 0.000 0.319 263 R C -0.961 175.351 176.300 0.019 0.000 0.984 263 R CA -0.724 55.386 56.100 0.017 0.000 0.861 263 R CB 1.689 31.999 30.300 0.017 0.000 1.104 263 R HN 0.262 nan 8.270 nan 0.000 0.451 264 V N 3.652 123.578 119.914 0.021 0.000 2.529 264 V HA 0.181 4.301 4.120 -0.000 0.000 0.292 264 V C 1.373 177.484 176.094 0.029 0.000 1.028 264 V CA 1.619 63.933 62.300 0.023 0.000 1.074 264 V CB 0.564 32.404 31.823 0.029 0.000 0.958 264 V HN 1.153 nan 8.190 nan 0.000 0.481 265 G N 4.828 113.646 108.800 0.029 0.000 4.391 265 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.210 265 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.210 265 G C 1.134 176.062 174.900 0.047 0.000 1.547 265 G CA 0.413 45.538 45.100 0.040 0.000 1.103 265 G HN 1.255 nan 8.290 nan 0.000 0.637 266 A N -0.104 122.737 122.820 0.035 0.000 1.902 266 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 266 A C 1.935 179.539 177.584 0.032 0.000 1.181 266 A CA 2.727 54.781 52.037 0.030 0.000 0.623 266 A CB -0.408 18.603 19.000 0.020 0.000 0.818 266 A HN 0.517 nan 8.150 nan 0.000 0.443 267 D N -1.327 119.090 120.400 0.029 0.000 2.369 267 D HA 0.241 4.881 4.640 -0.000 0.000 0.231 267 D C 0.319 176.640 176.300 0.034 0.000 0.967 267 D CA 0.689 54.705 54.000 0.027 0.000 0.905 267 D CB 0.294 41.103 40.800 0.015 0.000 1.044 267 D HN 0.353 nan 8.370 nan 0.000 0.487 268 I N 1.054 121.637 120.570 0.022 0.000 2.468 268 I HA 0.152 4.322 4.170 -0.000 0.000 0.284 268 I C -0.410 175.698 176.117 -0.016 0.000 1.038 268 I CA -0.356 60.945 61.300 0.001 0.000 1.083 268 I CB 2.185 40.174 38.000 -0.018 0.000 1.223 268 I HN -0.286 nan 8.210 nan 0.000 0.443 269 S N 4.440 120.106 115.700 -0.056 0.000 2.592 269 S HA 0.574 5.044 4.470 -0.000 0.000 0.271 269 S C -0.166 174.369 174.600 -0.109 0.000 1.326 269 S CA -0.467 57.684 58.200 -0.083 0.000 1.024 269 S CB 1.622 64.721 63.200 -0.168 0.000 0.921 269 S HN 0.343 nan 8.310 nan 0.000 0.527 270 V N 2.783 122.668 119.914 -0.049 0.000 2.686 270 V HA 0.479 4.599 4.120 -0.000 0.000 0.306 270 V C -0.803 175.294 176.094 0.005 0.000 1.065 270 V CA -0.685 61.596 62.300 -0.032 0.000 0.894 270 V CB 2.043 33.871 31.823 0.009 0.000 1.004 270 V HN 0.633 nan 8.190 nan 0.000 0.424 271 V N 3.424 123.337 119.914 -0.003 0.000 2.487 271 V HA 0.807 4.927 4.120 -0.000 0.000 0.298 271 V C 0.700 176.851 176.094 0.094 0.000 1.028 271 V CA 0.059 62.383 62.300 0.040 0.000 0.860 271 V CB 1.547 33.391 31.823 0.035 0.000 0.991 271 V HN 0.985 nan 8.190 nan 0.000 0.427 272 G N 2.413 111.283 108.800 0.116 0.000 2.641 272 G HA2 0.578 4.538 3.960 -0.000 0.000 0.239 272 G HA3 0.578 4.538 3.960 -0.000 0.000 0.239 272 G C -1.772 173.286 174.900 0.265 0.000 1.402 272 G CA -0.364 44.854 45.100 0.197 0.000 1.046 272 G HN 0.518 nan 8.290 nan 0.000 0.565 273 Y N -0.936 119.444 120.300 0.134 0.000 2.390 273 Y HA 0.413 4.963 4.550 0.000 0.000 0.324 273 Y C -0.236 175.698 175.900 0.056 0.000 1.151 273 Y CA -0.457 57.706 58.100 0.106 0.000 1.053 273 Y CB 1.983 40.559 38.460 0.194 0.000 1.277 273 Y HN 0.662 nan 8.280 nan 0.000 0.432 274 D N 1.508 121.963 120.400 0.091 0.000 1.588 274 D HA -0.141 4.499 4.640 -0.000 0.000 0.258 274 D C -0.532 175.704 176.300 -0.107 0.000 0.645 274 D CA 1.330 55.360 54.000 0.050 0.000 1.155 274 D CB -0.836 40.113 40.800 0.249 0.000 1.454 274 D HN 0.609 nan 8.370 nan 0.000 0.793 275 D N 0.866 121.212 120.400 -0.090 0.000 2.872 275 D HA -0.125 4.514 4.640 -0.000 0.000 0.248 275 D C -0.205 176.051 176.300 -0.073 0.000 1.104 275 D CA 1.431 55.357 54.000 -0.123 0.000 0.784 275 D CB -1.257 39.444 40.800 -0.165 0.000 1.036 275 D HN 0.459 nan 8.370 nan 0.000 0.426 276 T N -1.824 112.674 114.554 -0.094 0.000 2.856 276 T HA 0.291 4.641 4.350 -0.000 0.000 0.306 276 T C 1.574 176.216 174.700 -0.096 0.000 1.062 276 T CA 0.265 62.306 62.100 -0.099 0.000 1.083 276 T CB 1.050 69.694 68.868 -0.374 0.000 0.984 276 T HN 0.260 nan 8.240 nan 0.000 0.542 277 E N 0.753 120.953 120.200 -0.000 0.000 2.085 277 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 277 E C 1.638 178.186 176.600 -0.088 0.000 0.994 277 E CA 1.514 57.904 56.400 -0.017 0.000 0.801 277 E CB -0.120 29.607 29.700 0.045 0.000 0.743 277 E HN 0.662 nan 8.360 nan 0.000 0.453 278 D N 0.204 120.538 120.400 -0.110 0.000 2.178 278 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 278 D C 2.131 178.147 176.300 -0.472 0.000 0.980 278 D CA 1.366 55.281 54.000 -0.143 0.000 0.842 278 D CB -0.377 40.429 40.800 0.009 0.000 0.948 278 D HN 0.156 nan 8.370 nan 0.000 0.472 279 S N 0.399 115.682 115.700 -0.694 0.000 2.420 279 S HA -0.200 4.270 4.470 -0.000 0.000 0.237 279 S C 1.960 176.237 174.600 -0.538 0.000 1.023 279 S CA 1.543 59.124 58.200 -1.032 0.000 0.991 279 S CB -0.585 62.265 63.200 -0.582 0.000 0.792 279 S HN 0.276 nan 8.310 nan 0.000 0.488 280 S N -0.461 115.066 115.700 -0.289 0.000 2.515 280 S HA 0.058 4.528 4.470 -0.000 0.000 0.231 280 S C 1.348 175.898 174.600 -0.084 0.000 0.987 280 S CA 0.527 58.640 58.200 -0.146 0.000 0.936 280 S CB -0.904 62.238 63.200 -0.097 0.000 0.766 280 S HN 0.644 nan 8.310 nan 0.000 0.528 281 C N 1.182 120.433 119.300 -0.083 0.000 2.994 281 C HA 0.498 4.958 4.460 -0.000 0.000 0.284 281 C C -0.021 175.070 174.990 0.169 0.000 1.404 281 C CA -1.193 57.844 59.018 0.032 0.000 1.775 281 C CB -1.611 26.151 27.740 0.037 0.000 2.458 281 C HN 0.454 nan 8.230 nan 0.000 0.593 282 Y N 1.032 121.333 120.300 0.001 0.000 2.296 282 Y HA 0.379 4.929 4.550 -0.000 0.000 0.343 282 Y C 0.656 176.560 175.900 0.007 0.000 1.292 282 Y CA -0.710 57.393 58.100 0.005 0.000 1.490 282 Y CB 0.201 38.665 38.460 0.007 0.000 1.359 282 Y HN 0.084 nan 8.280 nan 0.000 0.599 283 I N 4.658 125.322 120.570 0.157 0.000 2.405 283 I HA 0.235 4.405 4.170 -0.000 0.000 0.280 283 I C -2.165 173.992 176.117 0.067 0.000 1.027 283 I CA -1.795 59.556 61.300 0.084 0.000 1.161 283 I CB 1.242 39.269 38.000 0.046 0.000 1.300 283 I HN 0.324 nan 8.210 nan 0.000 0.463 284 P HA 0.431 nan 4.420 nan 0.000 0.281 284 P C -2.749 174.613 177.300 0.103 0.000 1.281 284 P CA -2.147 60.997 63.100 0.074 0.000 0.811 284 P CB 0.056 31.788 31.700 0.052 0.000 1.154 285 P HA 0.005 nan 4.420 nan 0.000 0.264 285 P C -0.286 177.044 177.300 0.049 0.000 1.183 285 P CA 0.278 63.407 63.100 0.048 0.000 0.763 285 P CB 0.086 31.792 31.700 0.011 0.000 0.807 286 L N 4.729 125.972 121.223 0.033 0.000 2.290 286 L HA 0.253 4.593 4.340 -0.000 0.000 0.284 286 L C 0.003 176.867 176.870 -0.011 0.000 1.078 286 L CA 0.478 55.346 54.840 0.046 0.000 0.815 286 L CB 0.272 42.394 42.059 0.104 0.000 1.162 286 L HN 0.256 nan 8.230 nan 0.000 0.435 287 T N 4.171 118.730 114.554 0.008 0.000 2.870 287 T HA 0.426 4.776 4.350 -0.000 0.000 0.300 287 T C 0.088 174.763 174.700 -0.042 0.000 0.989 287 T CA 0.168 62.249 62.100 -0.032 0.000 1.139 287 T CB 0.535 69.406 68.868 0.005 0.000 0.920 287 T HN 0.848 nan 8.240 nan 0.000 0.537 288 T N 2.016 116.511 114.554 -0.099 0.000 2.671 288 T HA 0.564 4.914 4.350 -0.000 0.000 0.300 288 T C -1.728 172.845 174.700 -0.213 0.000 1.238 288 T CA -0.773 61.261 62.100 -0.110 0.000 1.020 288 T CB 0.887 69.704 68.868 -0.087 0.000 1.503 288 T HN 0.282 nan 8.240 nan 0.000 0.497 289 I N 2.981 123.353 120.570 -0.330 0.000 2.330 289 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 289 I C 0.286 176.114 176.117 -0.482 0.000 1.001 289 I CA -0.736 60.253 61.300 -0.519 0.000 1.193 289 I CB 1.214 38.578 38.000 -1.060 0.000 1.345 289 I HN 0.649 nan 8.210 nan 0.000 0.461 290 K N 6.926 127.099 120.400 -0.378 0.000 2.349 290 K HA 0.221 4.541 4.320 -0.000 0.000 0.288 290 K C -0.495 175.791 176.600 -0.524 0.000 1.058 290 K CA -0.216 55.849 56.287 -0.370 0.000 0.953 290 K CB 0.675 33.016 32.500 -0.264 0.000 0.997 290 K HN 0.553 nan 8.250 nan 0.000 0.477 291 Q N 3.535 122.887 119.800 -0.746 0.000 2.357 291 Q HA 0.064 4.404 4.340 -0.000 0.000 0.266 291 Q C -1.235 174.016 176.000 -1.249 0.000 1.021 291 Q CA -0.677 54.293 55.803 -1.388 0.000 0.784 291 Q CB 1.563 29.283 28.738 -1.697 0.000 1.243 291 Q HN 0.549 nan 8.270 nan 0.000 0.465 292 D N 2.961 122.967 120.400 -0.656 0.000 2.498 292 D HA 0.022 4.662 4.640 -0.000 0.000 0.229 292 D C 0.227 176.585 176.300 0.095 0.000 1.188 292 D CA -0.082 53.805 54.000 -0.188 0.000 1.028 292 D CB 0.015 40.819 40.800 0.008 0.000 1.087 292 D HN 0.379 nan 8.370 nan 0.000 0.510 293 F N 1.461 121.526 119.950 0.191 0.000 2.202 293 F HA -0.097 4.430 4.527 -0.000 0.000 0.301 293 F C 2.541 178.421 175.800 0.132 0.000 1.082 293 F CA 0.659 58.794 58.000 0.224 0.000 1.313 293 F CB -0.423 38.633 39.000 0.093 0.000 1.024 293 F HN 0.322 nan 8.300 nan 0.000 0.495 294 R N 0.472 121.117 120.500 0.241 0.000 2.081 294 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 294 R C 2.253 178.619 176.300 0.111 0.000 1.131 294 R CA 1.379 57.563 56.100 0.139 0.000 0.960 294 R CB -0.685 29.669 30.300 0.090 0.000 0.856 294 R HN 0.321 nan 8.270 nan 0.000 0.436 295 L N 1.205 122.497 121.223 0.114 0.000 2.046 295 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 295 L C 2.181 179.086 176.870 0.060 0.000 1.077 295 L CA 1.471 56.358 54.840 0.079 0.000 0.747 295 L CB -0.657 41.453 42.059 0.085 0.000 0.896 295 L HN 0.263 nan 8.230 nan 0.000 0.432 296 L N -0.200 121.079 121.223 0.094 0.000 2.017 296 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 296 L C 2.336 179.218 176.870 0.020 0.000 1.073 296 L CA 2.222 57.056 54.840 -0.009 0.000 0.745 296 L CB -1.490 40.558 42.059 -0.018 0.000 0.894 296 L HN 0.296 nan 8.230 nan 0.000 0.432 297 G N -1.464 107.380 108.800 0.073 0.000 2.421 297 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.216 297 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.216 297 G C 1.495 176.407 174.900 0.021 0.000 1.171 297 G CA 0.772 45.897 45.100 0.043 0.000 0.775 297 G HN 0.560 nan 8.290 nan 0.000 0.543 298 Q N -0.182 119.634 119.800 0.027 0.000 2.030 298 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 298 Q C 2.624 178.626 176.000 0.003 0.000 0.986 298 Q CA 2.095 57.906 55.803 0.014 0.000 0.843 298 Q CB -0.381 28.369 28.738 0.019 0.000 0.904 298 Q HN 0.432 nan 8.270 nan 0.000 0.420 299 T N 0.579 115.133 114.554 -0.001 0.000 2.788 299 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 299 T C 1.988 176.678 174.700 -0.016 0.000 1.044 299 T CA 1.432 63.525 62.100 -0.012 0.000 1.139 299 T CB -0.358 68.495 68.868 -0.025 0.000 0.867 299 T HN 0.546 nan 8.240 nan 0.000 0.454 300 S N 1.252 116.942 115.700 -0.018 0.000 2.382 300 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 300 S C 2.134 176.724 174.600 -0.016 0.000 1.027 300 S CA 0.979 59.167 58.200 -0.019 0.000 0.991 300 S CB -0.871 62.317 63.200 -0.020 0.000 0.823 300 S HN 0.324 nan 8.310 nan 0.000 0.469 301 V N 2.866 122.772 119.914 -0.013 0.000 2.323 301 V HA -0.128 3.992 4.120 -0.000 0.000 0.244 301 V C 2.498 178.585 176.094 -0.011 0.000 1.041 301 V CA 2.050 64.342 62.300 -0.013 0.000 1.025 301 V CB -0.835 30.982 31.823 -0.010 0.000 0.656 301 V HN 0.444 nan 8.190 nan 0.000 0.451 302 D N 0.039 120.434 120.400 -0.008 0.000 2.123 302 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 302 D C 2.294 178.590 176.300 -0.007 0.000 0.992 302 D CA 1.430 55.426 54.000 -0.007 0.000 0.833 302 D CB -0.263 40.533 40.800 -0.006 0.000 0.954 302 D HN 0.213 nan 8.370 nan 0.000 0.455 303 R N 0.697 121.192 120.500 -0.008 0.000 2.073 303 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 303 R C 2.216 178.513 176.300 -0.005 0.000 1.134 303 R CA 0.720 56.816 56.100 -0.006 0.000 0.952 303 R CB -0.965 29.331 30.300 -0.006 0.000 0.850 303 R HN 0.166 nan 8.270 nan 0.000 0.433 304 L N 0.181 121.398 121.223 -0.010 0.000 2.046 304 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 304 L C 1.930 178.794 176.870 -0.011 0.000 1.077 304 L CA 1.739 56.571 54.840 -0.013 0.000 0.747 304 L CB -0.408 41.637 42.059 -0.023 0.000 0.896 304 L HN 0.277 nan 8.230 nan 0.000 0.432 305 L N -1.117 120.100 121.223 -0.011 0.000 2.093 305 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 305 L C 2.677 179.544 176.870 -0.006 0.000 1.085 305 L CA 0.920 55.755 54.840 -0.009 0.000 0.755 305 L CB -0.759 41.294 42.059 -0.009 0.000 0.904 305 L HN 0.392 nan 8.230 nan 0.000 0.435 306 Q N 0.103 119.901 119.800 -0.004 0.000 2.079 306 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 306 Q C 2.408 178.408 176.000 -0.000 0.000 0.974 306 Q CA 1.303 57.104 55.803 -0.002 0.000 0.840 306 Q CB -0.223 28.514 28.738 -0.001 0.000 0.898 306 Q HN 0.540 nan 8.270 nan 0.000 0.430 307 L N 1.081 122.305 121.223 0.001 0.000 2.046 307 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 307 L C 2.636 179.507 176.870 0.002 0.000 1.077 307 L CA 1.519 56.361 54.840 0.004 0.000 0.747 307 L CB -0.604 41.459 42.059 0.008 0.000 0.896 307 L HN 0.255 nan 8.230 nan 0.000 0.432 308 S N -1.008 114.690 115.700 -0.002 0.000 2.447 308 S HA -0.205 4.265 4.470 -0.000 0.000 0.233 308 S C 1.655 176.253 174.600 -0.003 0.000 1.006 308 S CA 0.823 59.021 58.200 -0.004 0.000 0.957 308 S CB -0.221 62.974 63.200 -0.009 0.000 0.773 308 S HN 0.537 nan 8.310 nan 0.000 0.507 309 Q N 0.378 120.177 119.800 -0.003 0.000 2.282 309 Q HA 0.333 4.673 4.340 -0.000 0.000 0.206 309 Q C 0.936 176.936 176.000 -0.000 0.000 0.878 309 Q CA 0.122 55.923 55.803 -0.002 0.000 0.944 309 Q CB 0.447 29.183 28.738 -0.003 0.000 1.100 309 Q HN 0.733 nan 8.270 nan 0.000 0.509 310 G N 2.583 111.384 108.800 0.001 0.000 2.249 310 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.273 310 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.273 310 G C 0.398 175.300 174.900 0.002 0.000 1.036 310 G CA 0.855 45.956 45.100 0.003 0.000 0.824 310 G HN 0.558 nan 8.290 nan 0.000 0.504 311 Q N -1.911 117.890 119.800 0.002 0.000 2.149 311 Q HA 0.722 5.062 4.340 -0.000 0.000 0.221 311 Q C 1.457 177.458 176.000 0.002 0.000 0.807 311 Q CA 0.541 56.345 55.803 0.001 0.000 1.000 311 Q CB 0.589 29.327 28.738 0.000 0.000 1.157 311 Q HN 0.802 nan 8.270 nan 0.000 0.487 312 A N 1.637 124.459 122.820 0.003 0.000 3.909 312 A HA 0.634 4.954 4.320 -0.000 0.000 0.180 312 A C 1.012 178.599 177.584 0.005 0.000 1.812 312 A CA 0.953 52.992 52.037 0.004 0.000 1.557 312 A CB -0.305 18.698 19.000 0.005 0.000 1.216 312 A HN 0.360 nan 8.150 nan 0.000 0.386 313 V N -4.884 115.035 119.914 0.008 0.000 5.335 313 V HA 0.845 4.965 4.120 -0.000 0.000 0.307 313 V C -1.133 174.969 176.094 0.014 0.000 1.594 313 V CA -0.188 62.117 62.300 0.009 0.000 0.784 313 V CB 0.946 32.774 31.823 0.008 0.000 1.311 313 V HN 0.553 nan 8.190 nan 0.000 0.439 314 K N 0.140 120.549 120.400 0.015 0.000 2.599 314 K HA 0.677 4.997 4.320 -0.000 0.000 0.300 314 K C -0.549 176.061 176.600 0.018 0.000 1.437 314 K CA 0.923 57.222 56.287 0.020 0.000 0.989 314 K CB 0.646 33.156 32.500 0.017 0.000 1.423 314 K HN 1.844 nan 8.250 nan 0.000 0.507 315 G N 0.826 109.639 108.800 0.022 0.000 2.336 315 G HA2 0.120 4.080 3.960 -0.000 0.000 0.286 315 G HA3 0.120 4.080 3.960 -0.000 0.000 0.286 315 G C -1.795 173.117 174.900 0.020 0.000 1.269 315 G CA -0.817 44.293 45.100 0.017 0.000 0.873 315 G HN 0.323 nan 8.290 nan 0.000 0.494 316 N N 0.225 118.934 118.700 0.014 0.000 2.456 316 N HA 0.472 5.212 4.740 -0.000 0.000 0.296 316 N C -0.766 174.748 175.510 0.007 0.000 1.102 316 N CA -0.202 52.857 53.050 0.015 0.000 0.924 316 N CB 2.108 40.605 38.487 0.017 0.000 1.186 316 N HN 0.709 nan 8.380 nan 0.000 0.492 317 Q N 3.543 123.342 119.800 -0.001 0.000 2.353 317 Q HA 0.427 4.767 4.340 -0.000 0.000 0.268 317 Q C -1.472 174.513 176.000 -0.026 0.000 1.045 317 Q CA -0.710 55.085 55.803 -0.014 0.000 0.811 317 Q CB 1.475 30.199 28.738 -0.023 0.000 1.305 317 Q HN 0.573 nan 8.270 nan 0.000 0.447 318 L N 4.700 125.911 121.223 -0.021 0.000 2.296 318 L HA 0.472 4.812 4.340 -0.000 0.000 0.286 318 L C -0.666 176.189 176.870 -0.025 0.000 1.023 318 L CA -0.681 54.147 54.840 -0.021 0.000 0.812 318 L CB 1.307 43.361 42.059 -0.009 0.000 1.223 318 L HN 0.584 nan 8.230 nan 0.000 0.421 319 L N 5.511 126.708 121.223 -0.043 0.000 2.325 319 L HA 0.514 4.854 4.340 -0.000 0.000 0.279 319 L C -1.960 174.990 176.870 0.134 0.000 1.054 319 L CA -1.829 53.013 54.840 0.002 0.000 0.804 319 L CB 1.550 43.528 42.059 -0.135 0.000 1.200 319 L HN 0.364 nan 8.230 nan 0.000 0.436 320 P HA 0.205 nan 4.420 nan 0.000 0.274 320 P C -0.987 176.371 177.300 0.098 0.000 1.246 320 P CA -0.202 62.947 63.100 0.081 0.000 0.795 320 P CB 1.626 33.344 31.700 0.030 0.000 1.006 321 V N -2.192 117.727 119.914 0.007 0.000 3.141 321 V HA 0.913 5.033 4.120 -0.000 0.000 0.312 321 V C -0.464 175.558 176.094 -0.120 0.000 1.157 321 V CA -0.940 61.300 62.300 -0.100 0.000 1.041 321 V CB 1.511 33.249 31.823 -0.142 0.000 1.071 321 V HN 0.849 nan 8.190 nan 0.000 0.441 322 S N 1.354 116.948 115.700 -0.177 0.000 2.607 322 S HA 0.779 5.249 4.470 -0.000 0.000 0.273 322 S C -1.229 173.251 174.600 -0.199 0.000 1.148 322 S CA -0.748 57.359 58.200 -0.156 0.000 0.833 322 S CB 1.694 64.820 63.200 -0.124 0.000 1.130 322 S HN 1.677 nan 8.310 nan 0.000 0.470 323 L N 1.972 123.087 121.223 -0.181 0.000 2.292 323 L HA 0.710 5.050 4.340 -0.000 0.000 0.284 323 L C -1.115 175.635 176.870 -0.199 0.000 1.065 323 L CA -0.246 54.466 54.840 -0.214 0.000 0.806 323 L CB 1.181 43.103 42.059 -0.228 0.000 1.175 323 L HN 0.627 nan 8.230 nan 0.000 0.431 324 V N 5.771 125.563 119.914 -0.203 0.000 2.313 324 V HA 0.352 4.472 4.120 -0.000 0.000 0.278 324 V C 0.039 176.033 176.094 -0.167 0.000 1.017 324 V CA -0.784 61.418 62.300 -0.163 0.000 0.823 324 V CB 0.760 32.495 31.823 -0.147 0.000 1.010 324 V HN 0.677 nan 8.190 nan 0.000 0.443 325 K N 5.568 125.873 120.400 -0.158 0.000 2.312 325 K HA 0.519 4.839 4.320 -0.000 0.000 0.287 325 K C 0.154 176.718 176.600 -0.060 0.000 1.062 325 K CA -0.302 55.904 56.287 -0.134 0.000 0.934 325 K CB 1.423 33.857 32.500 -0.110 0.000 1.027 325 K HN 0.595 nan 8.250 nan 0.000 0.478 326 R N 1.438 121.920 120.500 -0.030 0.000 2.792 326 R HA 0.312 4.652 4.340 -0.000 0.000 0.100 326 R C 0.467 176.780 176.300 0.023 0.000 0.904 326 R CA -0.791 55.304 56.100 -0.009 0.000 0.707 326 R CB 0.109 30.397 30.300 -0.020 0.000 0.663 326 R HN 0.220 nan 8.270 nan 0.000 0.354 327 K N 1.504 121.922 120.400 0.030 0.000 2.387 327 K HA 0.123 4.443 4.320 -0.000 0.000 0.203 327 K C 0.979 177.609 176.600 0.051 0.000 1.030 327 K CA 0.408 56.719 56.287 0.040 0.000 1.099 327 K CB 1.031 33.551 32.500 0.035 0.000 0.863 327 K HN 0.609 nan 8.250 nan 0.000 0.529 328 T N -1.486 113.103 114.554 0.059 0.000 3.105 328 T HA 0.053 4.403 4.350 -0.000 0.000 0.253 328 T C 0.583 175.319 174.700 0.060 0.000 1.047 328 T CA -0.302 61.834 62.100 0.058 0.000 0.944 328 T CB -0.191 68.715 68.868 0.062 0.000 1.016 328 T HN 0.062 nan 8.240 nan 0.000 0.544 329 T N 0.597 115.205 114.554 0.090 0.000 2.881 329 T HA 0.769 5.119 4.350 -0.000 0.000 0.291 329 T C -0.742 174.013 174.700 0.091 0.000 0.990 329 T CA -0.829 61.332 62.100 0.102 0.000 0.976 329 T CB 1.611 70.606 68.868 0.212 0.000 0.970 329 T HN 0.242 nan 8.240 nan 0.000 0.438 330 L N 1.479 122.763 121.223 0.101 0.000 2.403 330 L HA 0.841 5.181 4.340 -0.000 0.000 0.253 330 L C 0.447 177.357 176.870 0.066 0.000 1.045 330 L CA -1.765 53.113 54.840 0.064 0.000 0.845 330 L CB 1.844 43.931 42.059 0.046 0.000 1.447 330 L HN 0.882 nan 8.230 nan 0.000 0.411 331 A N 1.602 124.393 122.820 -0.048 0.000 2.466 331 A HA 0.446 4.766 4.320 -0.000 0.000 0.238 331 A C -2.190 175.260 177.584 -0.223 0.000 1.074 331 A CA -0.629 51.295 52.037 -0.188 0.000 0.774 331 A CB -0.762 18.157 19.000 -0.136 0.000 1.015 331 A HN 0.448 nan 8.150 nan 0.000 0.498 332 P HA 0.000 nan 4.420 nan 0.000 0.216 332 P CA 0.000 62.950 63.100 -0.251 0.000 0.800 332 P CB 0.000 31.497 31.700 -0.338 0.000 0.726